NP-MRD: Showing NP-Card for oleandomycin (NP0028159)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Show more...Show more...

Record Information

Version

2.0

Created at

2021-06-19 20:07:17 UTC

Updated at

2021-06-29 23:54:45 UTC

NP-MRD ID

NP0028159

Secondary Accession Numbers

None

Natural Product Identification

Common Name

oleandomycin

Provided By

JEOL Database JEOL Logo

Description

Oleandomycin is also known as amimycin or matromycin. In humans, oleandomycin is involved in the troleandomycin action pathway. Oleandomycin is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. oleandomycin is found in Streptomyces, Streptomyces cyanogenus, Streptomyces globisporus and Streptomyces lividans. oleandomycin was first documented in 2016 (PMID: 27494903). Based on a literature review a significant number of articles have been published on Oleandomycin (PMID: 34254896) (PMID: 33878330) (PMID: 33545126) (PMID: 33463404) (PMID: 33036250) (PMID: 32693204).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652306192122073D          

109112  0  0  0  0            999 V2000
   -1.8183    5.7713    3.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6020    4.7152    3.3588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714    4.2127    2.1188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8194    3.3631    2.3494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7666    2.1560    1.4153 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5909    1.7138    1.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310    0.4707    0.6280 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0458   -0.6690    1.6447 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8934   -0.2677    3.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962   -1.9085    1.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7733   -1.9798    0.6570 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084   -2.9422    2.1254 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144   -4.2454    1.9831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2221   -4.2782    2.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1035   -5.3092    2.5402 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5029   -5.0396    3.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3385   -5.5272    1.6183 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9538   -6.7628    2.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3965   -4.3984    1.5660 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5393   -4.5168    2.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -4.3874    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9112   -5.1130   -0.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426   -3.4642   -0.8262 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6154   -4.1406   -1.9849 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9136   -3.5863   -0.8674 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8766   -2.0437   -0.9350 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2124   -1.0924   -1.9551 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2046    0.0076   -2.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334   -0.5335   -1.4887 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1581   -0.1002   -2.6821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567   -0.6521   -2.8223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0444   -2.0598   -3.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3179   -2.6964   -3.1460 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0804   -4.1971   -3.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0626   -2.1757   -4.3776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2366   -0.6544   -4.2668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9619    0.0155   -5.3831 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4294   -0.2868   -6.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3984   -0.2696   -5.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686    0.0299   -4.0108 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1059    1.4252   -3.7635 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745    0.6272   -0.4406 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8108    2.0171   -1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465    2.5332    0.1336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6486    2.8305    0.1069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4166    1.5893   -0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1715    3.3806    1.4461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3419    4.1767    1.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3007    6.1125    4.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7689    6.6120    3.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8109    5.4247    4.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8418    5.0700    1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7416    3.0208    3.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0635    3.9970    2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793    1.3406    1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975    0.2652    0.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856   -0.9849    1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1455   -0.0224    3.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1920   -1.0852    3.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5281    0.5895    3.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649   -4.4530    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209   -3.8998    3.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6360   -5.2907    2.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9581   -3.6333    2.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -6.2697    2.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177   -5.7876    4.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501   -4.0491    4.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6323   -5.0947    4.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9420   -5.7183    0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6715   -6.9521    1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9384   -3.4189    1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2440   -3.6867    2.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1134   -5.4407    2.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -4.4827    3.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6620   -5.2212   -2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034   -3.6502   -2.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9379   -2.1479   -1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8608   -1.5849    0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0387   -1.6458   -2.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106   -0.4331   -2.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5128    0.6151   -1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7757    0.6631   -3.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800   -1.3650   -1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7196   -0.4625   -1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8897   -2.4921   -2.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4522   -4.4421   -4.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237   -4.7451   -3.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477   -4.5552   -2.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0338   -2.6749   -4.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4794   -2.4174   -5.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8328   -0.4557   -3.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736   -1.3351   -6.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287    0.3331   -7.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639   -0.0501   -6.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6213   -1.3266   -5.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9257    0.3231   -6.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8254    0.0155   -4.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214   -0.0386   -4.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743    1.6809   -4.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8228    0.5862    0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658    2.1329   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9977    2.8096   -0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8314    2.2022   -1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7851    3.5902   -0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367    1.2325   -1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859    1.7972   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2855    0.7666    0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4679    2.5644    2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4695    4.6592    2.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 17 15  1  0  0  0  0
 15 13  1  0  0  0  0
 13 12  1  0  0  0  0
 36 40  1  0  0  0  0
 40 31  1  0  0  0  0
 42 29  1  0  0  0  0
 29 27  1  0  0  0  0
 27 26  1  0  0  0  0
 33 34  1  0  0  0  0
 47 45  1  0  0  0  0
 45 44  1  0  0  0  0
 44  5  1  0  0  0  0
 42  7  1  0  0  0  0
 12 10  1  0  0  0  0
 10  8  1  0  0  0  0
  8  7  1  0  0  0  0
  5  4  1  0  0  0  0
 13 14  1  0  0  0  0
  4  3  1  0  0  0  0
 17 18  1  0  0  0  0
  3 47  1  0  0  0  0
 19 20  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
 23 24  1  0  0  0  0
 42 43  1  0  0  0  0
 45 46  1  0  0  0  0
 15 16  1  0  0  0  0
  7  6  1  0  0  0  0
 29 30  1  0  0  0  0
 19 17  1  0  0  0  0
 10 11  2  0  0  0  0
 21 22  2  0  0  0  0
 27 28  1  0  0  0  0
 31 32  1  0  0  0  0
 37 38  1  0  0  0  0
 19 21  1  0  0  0  0
 37 39  1  0  0  0  0
 26 23  1  0  0  0  0
 23 25  1  1  0  0  0
 25 24  1  0  0  0  0
 23 21  1  0  0  0  0
  2  1  1  0  0  0  0
 36 37  1  0  0  0  0
 40 41  1  0  0  0  0
 31 30  1  0  0  0  0
 47 48  1  0  0  0  0
  3  2  1  0  0  0  0
 31 84  1  1  0  0  0
 35 89  1  0  0  0  0
 35 90  1  0  0  0  0
 41 99  1  0  0  0  0
 40 98  1  6  0  0  0
 33 85  1  1  0  0  0
 34 86  1  0  0  0  0
 34 87  1  0  0  0  0
 34 88  1  0  0  0  0
 36 91  1  1  0  0  0
 48109  1  0  0  0  0
 47108  1  1  0  0  0
  5 55  1  1  0  0  0
  3 52  1  6  0  0  0
 45104  1  6  0  0  0
 46105  1  0  0  0  0
 46106  1  0  0  0  0
 46107  1  0  0  0  0
  4 53  1  0  0  0  0
  4 54  1  0  0  0  0
 19 71  1  1  0  0  0
 17 69  1  6  0  0  0
 15 65  1  1  0  0  0
 13 61  1  6  0  0  0
 29 83  1  1  0  0  0
 27 79  1  6  0  0  0
 26 77  1  0  0  0  0
 26 78  1  0  0  0  0
 42100  1  1  0  0  0
  8 57  1  1  0  0  0
  7 56  1  6  0  0  0
 14 62  1  0  0  0  0
 14 63  1  0  0  0  0
 14 64  1  0  0  0  0
 18 70  1  0  0  0  0
 20 72  1  0  0  0  0
 20 73  1  0  0  0  0
 20 74  1  0  0  0  0
  9 58  1  0  0  0  0
  9 59  1  0  0  0  0
  9 60  1  0  0  0  0
 24 75  1  0  0  0  0
 24 76  1  0  0  0  0
 43101  1  0  0  0  0
 43102  1  0  0  0  0
 43103  1  0  0  0  0
 16 66  1  0  0  0  0
 16 67  1  0  0  0  0
 16 68  1  0  0  0  0
 28 80  1  0  0  0  0
 28 81  1  0  0  0  0
 28 82  1  0  0  0  0
 38 92  1  0  0  0  0
 38 93  1  0  0  0  0
 38 94  1  0  0  0  0
 39 95  1  0  0  0  0
 39 96  1  0  0  0  0
 39 97  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
M  END

     RDKit          3D

109112  0  0  0  0  0  0  0  0999 V2000
   -1.8183    5.7713    3.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6020    4.7152    3.3588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714    4.2127    2.1188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8194    3.3631    2.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7666    2.1560    1.4153 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5909    1.7138    1.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310    0.4707    0.6280 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0458   -0.6690    1.6447 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8934   -0.2677    3.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962   -1.9085    1.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7733   -1.9798    0.6570 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084   -2.9422    2.1254 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144   -4.2454    1.9831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2221   -4.2782    2.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1035   -5.3092    2.5402 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5029   -5.0396    3.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3385   -5.5272    1.6183 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9538   -6.7628    2.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3965   -4.3984    1.5660 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5393   -4.5168    2.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -4.3874    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9112   -5.1130   -0.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426   -3.4642   -0.8262 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6154   -4.1406   -1.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136   -3.5863   -0.8674 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8766   -2.0437   -0.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124   -1.0924   -1.9551 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2046    0.0076   -2.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334   -0.5335   -1.4887 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1581   -0.1002   -2.6821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567   -0.6521   -2.8223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0444   -2.0598   -3.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3179   -2.6964   -3.1460 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0804   -4.1971   -3.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0626   -2.1757   -4.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366   -0.6544   -4.2668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9619    0.0155   -5.3831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4294   -0.2868   -6.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3984   -0.2696   -5.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686    0.0299   -4.0108 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1059    1.4252   -3.7635 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745    0.6272   -0.4406 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8108    2.0171   -1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465    2.5332    0.1336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6486    2.8305    0.1069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4166    1.5893   -0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1715    3.3806    1.4461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3419    4.1767    1.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3007    6.1125    4.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7689    6.6120    3.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8109    5.4247    4.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8418    5.0700    1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7416    3.0208    3.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0635    3.9970    2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793    1.3406    1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975    0.2652    0.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856   -0.9849    1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1455   -0.0224    3.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1920   -1.0852    3.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5281    0.5895    3.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649   -4.4530    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209   -3.8998    3.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6360   -5.2907    2.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9581   -3.6333    2.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -6.2697    2.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177   -5.7876    4.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501   -4.0491    4.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6323   -5.0947    4.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9420   -5.7183    0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6715   -6.9521    1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9384   -3.4189    1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2440   -3.6867    2.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1134   -5.4407    2.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -4.4827    3.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6620   -5.2212   -2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034   -3.6502   -2.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9379   -2.1479   -1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8608   -1.5849    0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0387   -1.6458   -2.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106   -0.4331   -2.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5128    0.6151   -1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7757    0.6631   -3.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800   -1.3650   -1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7196   -0.4625   -1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8897   -2.4921   -2.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4522   -4.4421   -4.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237   -4.7451   -3.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477   -4.5552   -2.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0338   -2.6749   -4.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4794   -2.4174   -5.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8328   -0.4557   -3.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736   -1.3351   -6.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287    0.3331   -7.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639   -0.0501   -6.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6213   -1.3266   -5.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9257    0.3231   -6.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8254    0.0155   -4.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214   -0.0386   -4.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743    1.6809   -4.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8228    0.5862    0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658    2.1329   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9977    2.8096   -0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8314    2.2022   -1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7851    3.5902   -0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367    1.2325   -1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859    1.7972   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2855    0.7666    0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4679    2.5644    2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4695    4.6592    2.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  1  0
 33 35  1  0
 35 36  1  0
 17 15  1  0
 15 13  1  0
 13 12  1  0
 36 40  1  0
 40 31  1  0
 42 29  1  0
 29 27  1  0
 27 26  1  0
 33 34  1  0
 47 45  1  0
 45 44  1  0
 44  5  1  0
 42  7  1  0
 12 10  1  0
 10  8  1  0
  8  7  1  0
  5  4  1  0
 13 14  1  0
  4  3  1  0
 17 18  1  0
  3 47  1  0
 19 20  1  0
  5  6  1  0
  8  9  1  0
 23 24  1  0
 42 43  1  0
 45 46  1  0
 15 16  1  0
  7  6  1  0
 29 30  1  0
 19 17  1  0
 10 11  2  0
 21 22  2  0
 27 28  1  0
 31 32  1  0
 37 38  1  0
 19 21  1  0
 37 39  1  0
 26 23  1  0
 23 25  1  1
 25 24  1  0
 23 21  1  0
  2  1  1  0
 36 37  1  0
 40 41  1  0
 31 30  1  0
 47 48  1  0
  3  2  1  0
 31 84  1  1
 35 89  1  0
 35 90  1  0
 41 99  1  0
 40 98  1  6
 33 85  1  1
 34 86  1  0
 34 87  1  0
 34 88  1  0
 36 91  1  1
 48109  1  0
 47108  1  1
  5 55  1  1
  3 52  1  6
 45104  1  6
 46105  1  0
 46106  1  0
 46107  1  0
  4 53  1  0
  4 54  1  0
 19 71  1  1
 17 69  1  6
 15 65  1  1
 13 61  1  6
 29 83  1  1
 27 79  1  6
 26 77  1  0
 26 78  1  0
 42100  1  1
  8 57  1  1
  7 56  1  6
 14 62  1  0
 14 63  1  0
 14 64  1  0
 18 70  1  0
 20 72  1  0
 20 73  1  0
 20 74  1  0
  9 58  1  0
  9 59  1  0
  9 60  1  0
 24 75  1  0
 24 76  1  0
 43101  1  0
 43102  1  0
 43103  1  0
 16 66  1  0
 16 67  1  0
 16 68  1  0
 28 80  1  0
 28 81  1  0
 28 82  1  0
 38 92  1  0
 38 93  1  0
 38 94  1  0
 39 95  1  0
 39 96  1  0
 39 97  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
M  END

  Mrv1652306192122073D          

109112  0  0  0  0            999 V2000
   -1.8183    5.7713    3.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6020    4.7152    3.3588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714    4.2127    2.1188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8194    3.3631    2.3494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7666    2.1560    1.4153 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5909    1.7138    1.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310    0.4707    0.6280 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0458   -0.6690    1.6447 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8934   -0.2677    3.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962   -1.9085    1.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7733   -1.9798    0.6570 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084   -2.9422    2.1254 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144   -4.2454    1.9831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2221   -4.2782    2.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1035   -5.3092    2.5402 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5029   -5.0396    3.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3385   -5.5272    1.6183 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9538   -6.7628    2.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3965   -4.3984    1.5660 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5393   -4.5168    2.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -4.3874    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9112   -5.1130   -0.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426   -3.4642   -0.8262 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6154   -4.1406   -1.9849 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9136   -3.5863   -0.8674 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8766   -2.0437   -0.9350 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2124   -1.0924   -1.9551 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2046    0.0076   -2.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334   -0.5335   -1.4887 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1581   -0.1002   -2.6821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567   -0.6521   -2.8223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0444   -2.0598   -3.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3179   -2.6964   -3.1460 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0804   -4.1971   -3.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0626   -2.1757   -4.3776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2366   -0.6544   -4.2668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9619    0.0155   -5.3831 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4294   -0.2868   -6.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3984   -0.2696   -5.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686    0.0299   -4.0108 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1059    1.4252   -3.7635 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745    0.6272   -0.4406 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8108    2.0171   -1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465    2.5332    0.1336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6486    2.8305    0.1069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4166    1.5893   -0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1715    3.3806    1.4461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3419    4.1767    1.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3007    6.1125    4.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7689    6.6120    3.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8109    5.4247    4.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8418    5.0700    1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7416    3.0208    3.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0635    3.9970    2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793    1.3406    1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975    0.2652    0.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856   -0.9849    1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1455   -0.0224    3.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1920   -1.0852    3.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5281    0.5895    3.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649   -4.4530    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209   -3.8998    3.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6360   -5.2907    2.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9581   -3.6333    2.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -6.2697    2.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177   -5.7876    4.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501   -4.0491    4.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6323   -5.0947    4.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9420   -5.7183    0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6715   -6.9521    1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9384   -3.4189    1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2440   -3.6867    2.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1134   -5.4407    2.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -4.4827    3.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6620   -5.2212   -2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034   -3.6502   -2.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9379   -2.1479   -1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8608   -1.5849    0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0387   -1.6458   -2.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106   -0.4331   -2.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5128    0.6151   -1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7757    0.6631   -3.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800   -1.3650   -1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7196   -0.4625   -1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8897   -2.4921   -2.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4522   -4.4421   -4.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237   -4.7451   -3.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477   -4.5552   -2.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0338   -2.6749   -4.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4794   -2.4174   -5.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8328   -0.4557   -3.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736   -1.3351   -6.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287    0.3331   -7.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639   -0.0501   -6.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6213   -1.3266   -5.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9257    0.3231   -6.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8254    0.0155   -4.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214   -0.0386   -4.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743    1.6809   -4.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8228    0.5862    0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658    2.1329   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9977    2.8096   -0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8314    2.2022   -1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7851    3.5902   -0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367    1.2325   -1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859    1.7972   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2855    0.7666    0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4679    2.5644    2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4695    4.6592    2.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 17 15  1  0  0  0  0
 15 13  1  0  0  0  0
 13 12  1  0  0  0  0
 36 40  1  0  0  0  0
 40 31  1  0  0  0  0
 42 29  1  0  0  0  0
 29 27  1  0  0  0  0
 27 26  1  0  0  0  0
 33 34  1  0  0  0  0
 47 45  1  0  0  0  0
 45 44  1  0  0  0  0
 44  5  1  0  0  0  0
 42  7  1  0  0  0  0
 12 10  1  0  0  0  0
 10  8  1  0  0  0  0
  8  7  1  0  0  0  0
  5  4  1  0  0  0  0
 13 14  1  0  0  0  0
  4  3  1  0  0  0  0
 17 18  1  0  0  0  0
  3 47  1  0  0  0  0
 19 20  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
 23 24  1  0  0  0  0
 42 43  1  0  0  0  0
 45 46  1  0  0  0  0
 15 16  1  0  0  0  0
  7  6  1  0  0  0  0
 29 30  1  0  0  0  0
 19 17  1  0  0  0  0
 10 11  2  0  0  0  0
 21 22  2  0  0  0  0
 27 28  1  0  0  0  0
 31 32  1  0  0  0  0
 37 38  1  0  0  0  0
 19 21  1  0  0  0  0
 37 39  1  0  0  0  0
 26 23  1  0  0  0  0
 23 25  1  1  0  0  0
 25 24  1  0  0  0  0
 23 21  1  0  0  0  0
  2  1  1  0  0  0  0
 36 37  1  0  0  0  0
 40 41  1  0  0  0  0
 31 30  1  0  0  0  0
 47 48  1  0  0  0  0
  3  2  1  0  0  0  0
 31 84  1  1  0  0  0
 35 89  1  0  0  0  0
 35 90  1  0  0  0  0
 41 99  1  0  0  0  0
 40 98  1  6  0  0  0
 33 85  1  1  0  0  0
 34 86  1  0  0  0  0
 34 87  1  0  0  0  0
 34 88  1  0  0  0  0
 36 91  1  1  0  0  0
 48109  1  0  0  0  0
 47108  1  1  0  0  0
  5 55  1  1  0  0  0
  3 52  1  6  0  0  0
 45104  1  6  0  0  0
 46105  1  0  0  0  0
 46106  1  0  0  0  0
 46107  1  0  0  0  0
  4 53  1  0  0  0  0
  4 54  1  0  0  0  0
 19 71  1  1  0  0  0
 17 69  1  6  0  0  0
 15 65  1  1  0  0  0
 13 61  1  6  0  0  0
 29 83  1  1  0  0  0
 27 79  1  6  0  0  0
 26 77  1  0  0  0  0
 26 78  1  0  0  0  0
 42100  1  1  0  0  0
  8 57  1  1  0  0  0
  7 56  1  6  0  0  0
 14 62  1  0  0  0  0
 14 63  1  0  0  0  0
 14 64  1  0  0  0  0
 18 70  1  0  0  0  0
 20 72  1  0  0  0  0
 20 73  1  0  0  0  0
 20 74  1  0  0  0  0
  9 58  1  0  0  0  0
  9 59  1  0  0  0  0
  9 60  1  0  0  0  0
 24 75  1  0  0  0  0
 24 76  1  0  0  0  0
 43101  1  0  0  0  0
 43102  1  0  0  0  0
 43103  1  0  0  0  0
 16 66  1  0  0  0  0
 16 67  1  0  0  0  0
 16 68  1  0  0  0  0
 28 80  1  0  0  0  0
 28 81  1  0  0  0  0
 28 82  1  0  0  0  0
 38 92  1  0  0  0  0
 38 93  1  0  0  0  0
 38 94  1  0  0  0  0
 39 95  1  0  0  0  0
 39 96  1  0  0  0  0
 39 97  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028159

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(O[C@@]2([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]3(OC3([H])[H])C(=O)[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])C3([H])[H])[C@]2([H])C([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])C([H])([H])[C@]1([H])N(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29+,30-,31-,34-,35+/m0/s1

> <INCHI_KEY>
RZPAKFUAFGMUPI-QESOVKLGSA-N

> <FORMULA>
C35H61NO12

> <MOLECULAR_WEIGHT>
687.868

> <EXACT_MASS>
687.419376408

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
74.34060099173222

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,5R,6S,7R,8R,11R,12S,13R,14S,15S)-14-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-6-hydroxy-12-{[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-5,7,8,11,13,15-hexamethyl-1,9-dioxaspiro[2.13]hexadecane-4,10-dione

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
2.975138413666669

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.335033432431384

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.67332835224039

> <JCHEM_PKA_STRONGEST_BASIC>
8.380991580439494

> <JCHEM_POLAR_SURFACE_AREA>
165.98

> <JCHEM_REFRACTIVITY>
173.6925

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oleandomycin

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

109112  0  0  0  0  0  0  0  0999 V2000
   -1.8183    5.7713    3.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6020    4.7152    3.3588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714    4.2127    2.1188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8194    3.3631    2.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7666    2.1560    1.4153 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5909    1.7138    1.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310    0.4707    0.6280 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0458   -0.6690    1.6447 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8934   -0.2677    3.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962   -1.9085    1.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7733   -1.9798    0.6570 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084   -2.9422    2.1254 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144   -4.2454    1.9831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2221   -4.2782    2.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1035   -5.3092    2.5402 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5029   -5.0396    3.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3385   -5.5272    1.6183 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9538   -6.7628    2.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3965   -4.3984    1.5660 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5393   -4.5168    2.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -4.3874    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9112   -5.1130   -0.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426   -3.4642   -0.8262 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6154   -4.1406   -1.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136   -3.5863   -0.8674 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8766   -2.0437   -0.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124   -1.0924   -1.9551 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2046    0.0076   -2.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334   -0.5335   -1.4887 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1581   -0.1002   -2.6821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567   -0.6521   -2.8223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0444   -2.0598   -3.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3179   -2.6964   -3.1460 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0804   -4.1971   -3.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0626   -2.1757   -4.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366   -0.6544   -4.2668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9619    0.0155   -5.3831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4294   -0.2868   -6.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3984   -0.2696   -5.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686    0.0299   -4.0108 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1059    1.4252   -3.7635 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745    0.6272   -0.4406 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8108    2.0171   -1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465    2.5332    0.1336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6486    2.8305    0.1069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4166    1.5893   -0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1715    3.3806    1.4461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3419    4.1767    1.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3007    6.1125    4.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7689    6.6120    3.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8109    5.4247    4.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8418    5.0700    1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7416    3.0208    3.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0635    3.9970    2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793    1.3406    1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975    0.2652    0.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856   -0.9849    1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1455   -0.0224    3.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1920   -1.0852    3.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5281    0.5895    3.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649   -4.4530    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209   -3.8998    3.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6360   -5.2907    2.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9581   -3.6333    2.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -6.2697    2.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177   -5.7876    4.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501   -4.0491    4.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6323   -5.0947    4.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9420   -5.7183    0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6715   -6.9521    1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9384   -3.4189    1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2440   -3.6867    2.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1134   -5.4407    2.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -4.4827    3.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6620   -5.2212   -2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034   -3.6502   -2.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9379   -2.1479   -1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8608   -1.5849    0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0387   -1.6458   -2.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106   -0.4331   -2.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5128    0.6151   -1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7757    0.6631   -3.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800   -1.3650   -1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7196   -0.4625   -1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8897   -2.4921   -2.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4522   -4.4421   -4.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237   -4.7451   -3.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477   -4.5552   -2.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0338   -2.6749   -4.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4794   -2.4174   -5.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8328   -0.4557   -3.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736   -1.3351   -6.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287    0.3331   -7.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639   -0.0501   -6.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6213   -1.3266   -5.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9257    0.3231   -6.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8254    0.0155   -4.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214   -0.0386   -4.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743    1.6809   -4.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8228    0.5862    0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658    2.1329   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9977    2.8096   -0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8314    2.2022   -1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7851    3.5902   -0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367    1.2325   -1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859    1.7972   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2855    0.7666    0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4679    2.5644    2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4695    4.6592    2.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  1  0
 33 35  1  0
 35 36  1  0
 17 15  1  0
 15 13  1  0
 13 12  1  0
 36 40  1  0
 40 31  1  0
 42 29  1  0
 29 27  1  0
 27 26  1  0
 33 34  1  0
 47 45  1  0
 45 44  1  0
 44  5  1  0
 42  7  1  0
 12 10  1  0
 10  8  1  0
  8  7  1  0
  5  4  1  0
 13 14  1  0
  4  3  1  0
 17 18  1  0
  3 47  1  0
 19 20  1  0
  5  6  1  0
  8  9  1  0
 23 24  1  0
 42 43  1  0
 45 46  1  0
 15 16  1  0
  7  6  1  0
 29 30  1  0
 19 17  1  0
 10 11  2  0
 21 22  2  0
 27 28  1  0
 31 32  1  0
 37 38  1  0
 19 21  1  0
 37 39  1  0
 26 23  1  0
 23 25  1  1
 25 24  1  0
 23 21  1  0
  2  1  1  0
 36 37  1  0
 40 41  1  0
 31 30  1  0
 47 48  1  0
  3  2  1  0
 31 84  1  1
 35 89  1  0
 35 90  1  0
 41 99  1  0
 40 98  1  6
 33 85  1  1
 34 86  1  0
 34 87  1  0
 34 88  1  0
 36 91  1  1
 48109  1  0
 47108  1  1
  5 55  1  1
  3 52  1  6
 45104  1  6
 46105  1  0
 46106  1  0
 46107  1  0
  4 53  1  0
  4 54  1  0
 19 71  1  1
 17 69  1  6
 15 65  1  1
 13 61  1  6
 29 83  1  1
 27 79  1  6
 26 77  1  0
 26 78  1  0
 42100  1  1
  8 57  1  1
  7 56  1  6
 14 62  1  0
 14 63  1  0
 14 64  1  0
 18 70  1  0
 20 72  1  0
 20 73  1  0
 20 74  1  0
  9 58  1  0
  9 59  1  0
  9 60  1  0
 24 75  1  0
 24 76  1  0
 43101  1  0
 43102  1  0
 43103  1  0
 16 66  1  0
 16 67  1  0
 16 68  1  0
 28 80  1  0
 28 81  1  0
 28 82  1  0
 38 92  1  0
 38 93  1  0
 38 94  1  0
 39 95  1  0
 39 96  1  0
 39 97  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.818   5.771   3.905  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.602   4.715   3.359  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.071   4.213   2.119  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.819   3.363   2.349  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.767   2.156   1.415  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.591   1.714   1.342  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.731   0.471   0.628  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.046  -0.669   1.645  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.893  -0.268   3.117  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.196  -1.909   1.396  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.773  -1.980   0.657  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.708  -2.942   2.125  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.114  -4.245   1.983  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.222  -4.278   2.729  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.103  -5.309   2.540  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.503  -5.040   3.997  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.338  -5.527   1.618  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.954  -6.763   2.012  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.397  -4.398   1.566  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.539  -4.517   2.577  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.987  -4.387   0.163  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.911  -5.113  -0.190  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.343  -3.464  -0.826  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.615  -4.141  -1.985  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.914  -3.586  -0.867  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.877  -2.044  -0.935  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.212  -1.092  -1.955  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.205   0.008  -2.358  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.833  -0.534  -1.489  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.158  -0.100  -2.682  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.157  -0.652  -2.822  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.044  -2.060  -3.058  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.318  -2.696  -3.146  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.080  -4.197  -3.243  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.063  -2.176  -4.378  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.237  -0.654  -4.267  0.00  0.00           C+0
HETATM   37  N   UNK     0      -2.962   0.016  -5.383  0.00  0.00           N+0
HETATM   38  C   UNK     0      -2.429  -0.287  -6.713  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.398  -0.270  -5.344  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.869   0.030  -4.011  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.106   1.425  -3.764  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.875   0.627  -0.441  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.811   2.017  -1.102  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.246   2.533   0.134  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.649   2.830   0.107  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.417   1.589  -0.337  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.172   3.381   1.446  0.00  0.00           C+0
HETATM   48  O   UNK     0      -4.342   4.177   1.244  0.00  0.00           O+0
HETATM   49  H   UNK     0      -2.301   6.112   4.825  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.769   6.612   3.207  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.811   5.425   4.152  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.842   5.070   1.471  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.742   3.021   3.389  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.064   3.997   2.192  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.379   1.341   1.821  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.198   0.265   0.088  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.086  -0.985   1.498  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.146  -0.022   3.361  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.192  -1.085   3.783  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.528   0.590   3.364  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.065  -4.453   0.921  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.121  -3.900   3.751  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.636  -5.291   2.760  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.958  -3.633   2.238  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.567  -6.270   2.550  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.218  -5.788   4.355  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.950  -4.049   4.122  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.632  -5.095   4.658  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.942  -5.718   0.614  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.672  -6.952   1.377  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.938  -3.419   1.711  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.244  -3.687   2.450  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.113  -5.441   2.449  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.176  -4.483   3.607  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.662  -5.221  -2.066  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.503  -3.650  -2.942  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.938  -2.148  -1.197  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.861  -1.585   0.060  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.039  -1.646  -2.885  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.111  -0.433  -2.789  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.513   0.615  -1.502  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.776   0.663  -3.122  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.280  -1.365  -1.054  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.720  -0.463  -1.902  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.890  -2.492  -2.232  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.452  -4.442  -4.106  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.024  -4.745  -3.325  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.548  -4.555  -2.355  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.034  -2.675  -4.463  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.479  -2.417  -5.275  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.833  -0.456  -3.363  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.574  -1.335  -6.995  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.929   0.333  -7.466  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.364  -0.050  -6.785  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.621  -1.327  -5.524  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.926   0.323  -6.101  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.825   0.016  -4.377  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.221  -0.039  -4.893  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.774   1.681  -4.430  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.823   0.586   0.110  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.566   2.133  -1.882  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.998   2.810  -0.369  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.831   2.202  -1.554  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.785   3.590  -0.672  0.00  0.00           H+0
HETATM  105  H   UNK     0      -3.037   1.232  -1.301  0.00  0.00           H+0
HETATM  106  H   UNK     0      -4.486   1.797  -0.439  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.285   0.767   0.374  0.00  0.00           H+0
HETATM  108  H   UNK     0      -3.468   2.564   2.117  0.00  0.00           H+0
HETATM  109  H   UNK     0      -4.470   4.659   2.085  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    1    3                                                       
CONECT    3    4   47    2   52                                             
CONECT    4    5    3   53   54                                             
CONECT    5   44    4    6   55                                             
CONECT    6    5    7                                                       
CONECT    7   42    8    6   56                                             
CONECT    8   10    7    9   57                                             
CONECT    9    8   58   59   60                                             
CONECT   10   12    8   11                                                  
CONECT   11   10                                                            
CONECT   12   13   10                                                       
CONECT   13   15   12   14   61                                             
CONECT   14   13   62   63   64                                             
CONECT   15   17   13   16   65                                             
CONECT   16   15   66   67   68                                             
CONECT   17   15   18   19   69                                             
CONECT   18   17   70                                                       
CONECT   19   20   17   21   71                                             
CONECT   20   19   72   73   74                                             
CONECT   21   22   19   23                                                  
CONECT   22   21                                                            
CONECT   23   24   26   25   21                                             
CONECT   24   23   25   75   76                                             
CONECT   25   23   24                                                       
CONECT   26   27   23   77   78                                             
CONECT   27   29   26   28   79                                             
CONECT   28   27   80   81   82                                             
CONECT   29   42   27   30   83                                             
CONECT   30   29   31                                                       
CONECT   31   40   32   30   84                                             
CONECT   32   33   31                                                       
CONECT   33   32   35   34   85                                             
CONECT   34   33   86   87   88                                             
CONECT   35   33   36   89   90                                             
CONECT   36   35   40   37   91                                             
CONECT   37   38   39   36                                                  
CONECT   38   37   92   93   94                                             
CONECT   39   37   95   96   97                                             
CONECT   40   36   31   41   98                                             
CONECT   41   40   99                                                       
CONECT   42   29    7   43  100                                             
CONECT   43   42  101  102  103                                             
CONECT   44   45    5                                                       
CONECT   45   47   44   46  104                                             
CONECT   46   45  105  106  107                                             
CONECT   47   45    3   48  108                                             
CONECT   48   47  109                                                       
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    3                                                            
CONECT   53    4                                                            
CONECT   54    4                                                            
CONECT   55    5                                                            
CONECT   56    7                                                            
CONECT   57    8                                                            
CONECT   58    9                                                            
CONECT   59    9                                                            
CONECT   60    9                                                            
CONECT   61   13                                                            
CONECT   62   14                                                            
CONECT   63   14                                                            
CONECT   64   14                                                            
CONECT   65   15                                                            
CONECT   66   16                                                            
CONECT   67   16                                                            
CONECT   68   16                                                            
CONECT   69   17                                                            
CONECT   70   18                                                            
CONECT   71   19                                                            
CONECT   72   20                                                            
CONECT   73   20                                                            
CONECT   74   20                                                            
CONECT   75   24                                                            
CONECT   76   24                                                            
CONECT   77   26                                                            
CONECT   78   26                                                            
CONECT   79   27                                                            
CONECT   80   28                                                            
CONECT   81   28                                                            
CONECT   82   28                                                            
CONECT   83   29                                                            
CONECT   84   31                                                            
CONECT   85   33                                                            
CONECT   86   34                                                            
CONECT   87   34                                                            
CONECT   88   34                                                            
CONECT   89   35                                                            
CONECT   90   35                                                            
CONECT   91   36                                                            
CONECT   92   38                                                            
CONECT   93   38                                                            
CONECT   94   38                                                            
CONECT   95   39                                                            
CONECT   96   39                                                            
CONECT   97   39                                                            
CONECT   98   40                                                            
CONECT   99   41                                                            
CONECT  100   42                                                            
CONECT  101   43                                                            
CONECT  102   43                                                            
CONECT  103   43                                                            
CONECT  104   45                                                            
CONECT  105   46                                                            
CONECT  106   46                                                            
CONECT  107   46                                                            
CONECT  108   47                                                            
CONECT  109   48                                                            
MASTER        0    0    0    0    0    0    0    0  109    0  224    0
END

RDKit          3D

109112  0  0  0  0  0  0  0  0999 V2000
   -1.8183    5.7713    3.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6020    4.7152    3.3588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714    4.2127    2.1188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8194    3.3631    2.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7666    2.1560    1.4153 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5909    1.7138    1.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310    0.4707    0.6280 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0458   -0.6690    1.6447 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8934   -0.2677    3.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962   -1.9085    1.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7733   -1.9798    0.6570 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084   -2.9422    2.1254 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144   -4.2454    1.9831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2221   -4.2782    2.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1035   -5.3092    2.5402 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5029   -5.0396    3.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3385   -5.5272    1.6183 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9538   -6.7628    2.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3965   -4.3984    1.5660 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5393   -4.5168    2.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -4.3874    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9112   -5.1130   -0.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426   -3.4642   -0.8262 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6154   -4.1406   -1.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136   -3.5863   -0.8674 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8766   -2.0437   -0.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124   -1.0924   -1.9551 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2046    0.0076   -2.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334   -0.5335   -1.4887 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1581   -0.1002   -2.6821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567   -0.6521   -2.8223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0444   -2.0598   -3.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3179   -2.6964   -3.1460 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0804   -4.1971   -3.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0626   -2.1757   -4.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366   -0.6544   -4.2668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9619    0.0155   -5.3831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4294   -0.2868   -6.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3984   -0.2696   -5.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686    0.0299   -4.0108 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1059    1.4252   -3.7635 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745    0.6272   -0.4406 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8108    2.0171   -1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465    2.5332    0.1336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6486    2.8305    0.1069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4166    1.5893   -0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1715    3.3806    1.4461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3419    4.1767    1.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3007    6.1125    4.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7689    6.6120    3.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8109    5.4247    4.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8418    5.0700    1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7416    3.0208    3.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0635    3.9970    2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793    1.3406    1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975    0.2652    0.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856   -0.9849    1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1455   -0.0224    3.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1920   -1.0852    3.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5281    0.5895    3.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649   -4.4530    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209   -3.8998    3.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6360   -5.2907    2.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9581   -3.6333    2.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -6.2697    2.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177   -5.7876    4.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501   -4.0491    4.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6323   -5.0947    4.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9420   -5.7183    0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6715   -6.9521    1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9384   -3.4189    1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2440   -3.6867    2.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1134   -5.4407    2.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -4.4827    3.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6620   -5.2212   -2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034   -3.6502   -2.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9379   -2.1479   -1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8608   -1.5849    0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0387   -1.6458   -2.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106   -0.4331   -2.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5128    0.6151   -1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7757    0.6631   -3.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800   -1.3650   -1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7196   -0.4625   -1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8897   -2.4921   -2.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4522   -4.4421   -4.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237   -4.7451   -3.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477   -4.5552   -2.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0338   -2.6749   -4.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4794   -2.4174   -5.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8328   -0.4557   -3.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736   -1.3351   -6.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287    0.3331   -7.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639   -0.0501   -6.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6213   -1.3266   -5.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9257    0.3231   -6.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8254    0.0155   -4.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214   -0.0386   -4.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743    1.6809   -4.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8228    0.5862    0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658    2.1329   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9977    2.8096   -0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8314    2.2022   -1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7851    3.5902   -0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367    1.2325   -1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859    1.7972   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2855    0.7666    0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4679    2.5644    2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4695    4.6592    2.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  1  0
 33 35  1  0
 35 36  1  0
 17 15  1  0
 15 13  1  0
 13 12  1  0
 36 40  1  0
 40 31  1  0
 42 29  1  0
 29 27  1  0
 27 26  1  0
 33 34  1  0
 47 45  1  0
 45 44  1  0
 44  5  1  0
 42  7  1  0
 12 10  1  0
 10  8  1  0
  8  7  1  0
  5  4  1  0
 13 14  1  0
  4  3  1  0
 17 18  1  0
  3 47  1  0
 19 20  1  0
  5  6  1  0
  8  9  1  0
 23 24  1  0
 42 43  1  0
 45 46  1  0
 15 16  1  0
  7  6  1  0
 29 30  1  0
 19 17  1  0
 10 11  2  0
 21 22  2  0
 27 28  1  0
 31 32  1  0
 37 38  1  0
 19 21  1  0
 37 39  1  0
 26 23  1  0
 23 25  1  1
 25 24  1  0
 23 21  1  0
  2  1  1  0
 36 37  1  0
 40 41  1  0
 31 30  1  0
 47 48  1  0
  3  2  1  0
 31 84  1  1
 35 89  1  0
 35 90  1  0
 41 99  1  0
 40 98  1  6
 33 85  1  1
 34 86  1  0
 34 87  1  0
 34 88  1  0
 36 91  1  1
 48109  1  0
 47108  1  1
  5 55  1  1
  3 52  1  6
 45104  1  6
 46105  1  0
 46106  1  0
 46107  1  0
  4 53  1  0
  4 54  1  0
 19 71  1  1
 17 69  1  6
 15 65  1  1
 13 61  1  6
 29 83  1  1
 27 79  1  6
 26 77  1  0
 26 78  1  0
 42100  1  1
  8 57  1  1
  7 56  1  6
 14 62  1  0
 14 63  1  0
 14 64  1  0
 18 70  1  0
 20 72  1  0
 20 73  1  0
 20 74  1  0
  9 58  1  0
  9 59  1  0
  9 60  1  0
 24 75  1  0
 24 76  1  0
 43101  1  0
 43102  1  0
 43103  1  0
 16 66  1  0
 16 67  1  0
 16 68  1  0
 28 80  1  0
 28 81  1  0
 28 82  1  0
 38 92  1  0
 38 93  1  0
 38 94  1  0
 39 95  1  0
 39 96  1  0
 39 97  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
M  END

View in JSmol

Synonyms

Value	Source
Amimycin	ChEBI
Landomycin	ChEBI
Matromycin	ChEBI
Romicil	ChEBI
Oleandomycin phosphate	MeSH
Phosphate, oleandomycin	MeSH

Chemical Formula

C₃₅H₆₁NO₁₂

Average Mass

687.8680 Da

Monoisotopic Mass

687.41938 Da

IUPAC Name

(3R,5R,6S,7R,8R,11R,12S,13R,14S,15S)-14-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-6-hydroxy-12-{[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-5,7,8,11,13,15-hexamethyl-1,9-dioxaspiro[2.13]hexadecane-4,10-dione

Traditional Name

oleandomycin

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@]([H])(O[C@@]2([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]3(OC3([H])[H])C(=O)[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])C3([H])[H])[C@]2([H])C([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])C([H])([H])[C@]1([H])N(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29+,30-,31-,34-,35+/m0/s1

InChI Key

RZPAKFUAFGMUPI-QESOVKLGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	JEOL database	Kim, B. S., et al, J. Antibiotics 58, 196 (2005)
Streptomyces cyanogenus	LOTUS Database	35616633
Streptomyces globisporus	LOTUS Database	35616633
Streptomyces lividans	LOTUS Database	35616633

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminoglycosides

Alternative Parents

Substituents

Aminoglycoside core
Macrolide
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
1,2-aminoalcohol
Amino acid or derivatives
Carboxylic acid ester
Ketone
Lactone
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Acetal
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Organonitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Organopnictogen compound
Amine
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

oleandomycins (CHEBI:16869 )
Macrolides and lactone polyketides (C01946 )
Macrolides (C01946 )
Macrolides and lactone polyketides (LMPK04000007 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.46	ALOGPS
logP	2.98	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	12.67	ChemAxon
pKa (Strongest Basic)	8.38	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	165.98 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	173.69 m³·mol⁻¹	ChemAxon
Polarizability	74.34 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

DB11442

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10190754

KEGG Compound ID

C01946

BioCyc ID

OLEANDOMYCIN

BiGG ID

Not Available

Wikipedia Link

Oleandomycin

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

16869

Good Scents ID

Not Available

References

General References

Pereira BFM, Pereira MU, Ferreira RG, Spisso BF: Dietary exposure assessment to macrolide antimicrobial residues through infant formulas marketed in Brazil. Food Addit Contam Part A Chem Anal Control Expo Risk Assess. 2021 Jul 13:1-17. doi: 10.1080/19440049.2021.1933204. [PubMed:34254896 ]
Nurhafizah Wan Ibrahim W, Kok Leong L, Abdul Razzak L, Musa N, Danish-Daniel M, Catherine Zainathan S, Musa N: Virulence properties and pathogenicity of multidrug-resistant Vibrio harveyi associated with luminescent vibriosis in pacific white shrimp, Penaeus vannamei. J Invertebr Pathol. 2021 Apr 17:107594. doi: 10.1016/j.jip.2021.107594. [PubMed:33878330 ]
Zeng S, Sun J, Chen Z, Xu Q, Wei W, Wang D, Ni BJ: The impact and fate of clarithromycin in anaerobic digestion of waste activated sludge for biogas production. Environ Res. 2021 Apr;195:110792. doi: 10.1016/j.envres.2021.110792. Epub 2021 Feb 2. [PubMed:33545126 ]
Grutes JV, Ferreira RG, Pereira MU, Candido FS, Spisso BF: Development and validation of an LC-MS/MS screening method for macrolide and quinolone residues in baby food. J Environ Sci Health B. 2021;56(3):197-211. doi: 10.1080/03601234.2021.1872324. Epub 2021 Jan 19. [PubMed:33463404 ]
Parisi G, Freda I, Exertier C, Cecchetti C, Gugole E, Cerutti G, D'Auria L, Macone A, Vallone B, Savino C, Montemiglio LC: Dissecting the Cytochrome P450 OleP Substrate Specificity: Evidence for a Preferential Substrate. Biomolecules. 2020 Oct 6;10(10). pii: biom10101411. doi: 10.3390/biom10101411. [PubMed:33036250 ]
Raysyan A, Galvidis IA, Schneider RJ, Eremin SA, Burkin MA: Development of a latex particles-based lateral flow immunoassay for group determination of macrolide antibiotics in breast milk. J Pharm Biomed Anal. 2020 Sep 10;189:113450. doi: 10.1016/j.jpba.2020.113450. Epub 2020 Jul 13. [PubMed:32693204 ]
Grobe S, Wszolek A, Brundiek H, Fekete M, Bornscheuer UT: Highly selective bile acid hydroxylation by the multifunctional bacterial P450 monooxygenase CYP107D1 (OleP). Biotechnol Lett. 2020 May;42(5):819-824. doi: 10.1007/s10529-020-02813-4. Epub 2020 Jan 23. [PubMed:31974648 ]
Risdian C, Mozef T, Wink J: Biosynthesis of Polyketides in Streptomyces. Microorganisms. 2019 May 6;7(5). pii: microorganisms7050124. doi: 10.3390/microorganisms7050124. [PubMed:31064143 ]
Parisi G, Montemiglio LC, Giuffre A, Macone A, Scaglione A, Cerutti G, Exertier C, Savino C, Vallone B: Substrate-induced conformational change in cytochrome P450 OleP. FASEB J. 2019 Feb;33(2):1787-1800. doi: 10.1096/fj.201800450RR. Epub 2018 Sep 12. [PubMed:30207799 ]
Tay JH, Arguelles AJ, DeMars MD 2nd, Zimmerman PM, Sherman DH, Nagorny P: Regiodivergent Glycosylations of 6-Deoxy-erythronolide B and Oleandomycin-Derived Macrolactones Enabled by Chiral Acid Catalysis. J Am Chem Soc. 2017 Jun 28;139(25):8570-8578. doi: 10.1021/jacs.7b03198. Epub 2017 Jun 19. [PubMed:28627172 ]
Laith AA, Ambak MA, Hassan M, Sheriff SM, Nadirah M, Draman AS, Wahab W, Ibrahim WN, Aznan AS, Jabar A, Najiah M: Molecular identification and histopathological study of natural Streptococcus agalactiae infection in hybrid tilapia (Oreochromis niloticus). Vet World. 2017 Jan;10(1):101-111. doi: 10.14202/vetworld.2017.101-111. Epub 2017 Jan 24. [PubMed:28246454 ]
Porter JD, Watson J, Roberts LR, Gill SK, Groves H, Dhariwal J, Almond MH, Wong E, Walton RP, Jones LH, Tregoning J, Kilty I, Johnston SL, Edwards MR: Identification of novel macrolides with antibacterial, anti-inflammatory and type I and III IFN-augmenting activity in airway epithelium. J Antimicrob Chemother. 2016 Oct;71(10):2767-81. doi: 10.1093/jac/dkw222. Epub 2016 Jul 25. [PubMed:27494903 ]
Bryan MA, Hea SY, Mannering SA, Booker R: Demonstration of non-inferiority of a novel combination intramammary antimicrobial in the treatment of clinical mastitis. N Z Vet J. 2016 Nov;64(6):337-42. doi: 10.1080/00480169.2016.1210044. Epub 2016 Jul 27. [PubMed:27430313 ]
Singh P, Singh H, Kim YJ, Mathiyalagan R, Wang C, Yang DC: Extracellular synthesis of silver and gold nanoparticles by Sporosarcina koreensis DC4 and their biological applications. Enzyme Microb Technol. 2016 May;86:75-83. doi: 10.1016/j.enzmictec.2016.02.005. Epub 2016 Feb 12. [PubMed:26992796 ]
Montemiglio LC, Parisi G, Scaglione A, Sciara G, Savino C, Vallone B: Functional analysis and crystallographic structure of clotrimazole bound OleP, a cytochrome P450 epoxidase from Streptomyces antibioticus involved in oleandomycin biosynthesis. Biochim Biophys Acta. 2016 Mar;1860(3):465-75. doi: 10.1016/j.bbagen.2015.10.009. Epub 2015 Oct 22. [PubMed:26475642 ]
Kim, B. S., et al. (2005). Kim, B. S., et al, J. Antibiotics 58, 196 (2005). J. Antibiotics.

Showing NP-Card for oleandomycin (NP0028159)

MOL for NP0028159 (oleandomycin)

3D MOL for NP0028159 (oleandomycin)

3D SDF for NP0028159 (oleandomycin)

3D-SDF for NP0028159 (oleandomycin)

PDB for NP0028159 (oleandomycin)

3D PDB for NP0028159 (oleandomycin)

SMILES for NP0028159 (oleandomycin)

INCHI for NP0028159 (oleandomycin)

Structure for NP0028159 (oleandomycin)

3D Structure for NP0028159 (oleandomycin)