NP-MRD: Showing NP-Card for Rifamycin Y (NP0021804)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-01-06 07:04:03 UTC

Updated at

2021-07-15 17:37:20 UTC

NP-MRD ID

NP0021804

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rifamycin Y

Provided By

NPAtlas

Description

Rifamycin Y is found in Streptomyces sp. It was first documented in 1967 (PMID: 6057726). Based on a literature review very few articles have been published on 2-{[(9Z,19Z,21Z)-13-(acetyloxy)-2,15,18,23,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,17-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]Triaconta-1(29),2,4,9,19,21,23,25,27-nonaen-27-yl]oxy}acetic acid (PMID: 34383398) (PMID: 34383397) (PMID: 34383396) (PMID: 34384147).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108013D          

102105  0  0  0  0            999 V2000
   -0.8422   -4.7246   -1.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207   -3.5886   -1.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363   -3.0084   -0.1309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0088   -2.9891    1.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8875   -3.9651    1.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034   -4.3519    0.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0836   -4.4569    0.2345 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7621   -5.5721    0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093   -4.4246   -1.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9733   -3.1634   -1.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4508   -2.7943   -2.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578   -3.7113   -3.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9981   -1.5075   -2.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505   -1.1001   -4.0961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448   -0.5794   -1.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518    0.6852   -2.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0452    0.6762   -3.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912    1.6612   -1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463    1.2754    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185    0.0217    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9944   -0.0086    1.7306 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9409    0.9303    2.6917 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6291    0.3695    3.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1241   -0.7836    3.9162 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7160    1.1300    5.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880   -0.9608   -0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451   -2.2619   -0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -3.0730    0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4291   -2.9894    1.5036 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6754    2.9382   -1.2121 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    4.2100   -1.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314    4.5733   -2.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9176    5.1874   -0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    5.9593   -1.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755    5.4942    0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    4.5703    1.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660    3.9547    1.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2495    4.5153    1.2137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5297    5.5347    2.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561    5.2672    0.0735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2382    3.4536    1.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6241    3.2254    2.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8755    2.5746    0.3752 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3592    2.6653    0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2925    1.2030    0.3952 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7648    1.0010    1.7035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279    0.0551    0.1879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0490    0.1595   -1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5694   -1.2938    0.3879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6017   -2.2623    0.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1105   -3.0212    1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1736   -4.0348    1.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6206   -2.8245    2.3975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3739   -1.5878   -0.4355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6830   -1.5957   -1.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099   -5.5290   -0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8339   -4.5798   -2.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320   -5.1614   -2.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678   -3.6033    0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1640   -2.1449    1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514   -4.3627    2.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1428   -6.1361    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2376   -6.2559    0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044   -5.1495    1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120   -4.6303   -3.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009   -3.9019   -4.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8762   -3.2422   -4.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940   -1.7084   -4.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731    1.0406   -4.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0689    1.9180    1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.8370    2.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076    1.2409    2.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902    1.5331    5.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4437    3.0734   -1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528    6.2125   -0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5522    6.8681   -1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4447    5.4017   -2.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8640    6.5485    0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8595    4.2935    2.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806    2.8921    1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483    6.5266    2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146    5.1236    3.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6507    5.6053    2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9587    6.0487    0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6753    3.0171   -0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5572    3.6916    1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6956    1.9321    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8607    2.6736   -0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010    1.1093   -0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8937    0.5573    1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0055    0.0902    1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1418   -0.7969   -1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1382    0.4121   -0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036    0.8950   -1.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3160   -1.3468    1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6643   -4.0015    0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9799   -3.8441    1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8243   -5.0663    1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5864   -0.8602   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213   -0.5683   -2.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4870   -2.3013   -2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7825   -2.0076   -2.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 18 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  6  0  0  0
 38 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 49 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54  3  1  0  0  0  0
 28  7  1  0  0  0  0
 27 10  1  0  0  0  0
 26 15  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  3 59  1  1  0  0  0
  4 60  1  0  0  0  0
  5 61  1  0  0  0  0
  8 62  1  0  0  0  0
  8 63  1  0  0  0  0
  8 64  1  0  0  0  0
 12 65  1  0  0  0  0
 12 66  1  0  0  0  0
 12 67  1  0  0  0  0
 14 68  1  0  0  0  0
 17 69  1  0  0  0  0
 19 70  1  0  0  0  0
 22 71  1  0  0  0  0
 22 72  1  0  0  0  0
 25 73  1  0  0  0  0
 30 74  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 35 78  1  0  0  0  0
 36 79  1  0  0  0  0
 37 80  1  0  0  0  0
 39 81  1  0  0  0  0
 39 82  1  0  0  0  0
 39 83  1  0  0  0  0
 40 84  1  0  0  0  0
 43 85  1  6  0  0  0
 44 86  1  0  0  0  0
 44 87  1  0  0  0  0
 44 88  1  0  0  0  0
 45 89  1  6  0  0  0
 46 90  1  0  0  0  0
 47 91  1  1  0  0  0
 48 92  1  0  0  0  0
 48 93  1  0  0  0  0
 48 94  1  0  0  0  0
 49 95  1  1  0  0  0
 52 96  1  0  0  0  0
 52 97  1  0  0  0  0
 52 98  1  0  0  0  0
 54 99  1  6  0  0  0
 55100  1  0  0  0  0
 55101  1  0  0  0  0
 55102  1  0  0  0  0
M  END

     RDKit          3D

102105  0  0  0  0  0  0  0  0999 V2000
   -0.8422   -4.7246   -1.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207   -3.5886   -1.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363   -3.0084   -0.1309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0088   -2.9891    1.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8875   -3.9651    1.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034   -4.3519    0.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0836   -4.4569    0.2345 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7621   -5.5721    0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093   -4.4246   -1.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9733   -3.1634   -1.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4508   -2.7943   -2.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578   -3.7113   -3.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9981   -1.5075   -2.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505   -1.1001   -4.0961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448   -0.5794   -1.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518    0.6852   -2.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0452    0.6762   -3.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912    1.6612   -1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463    1.2754    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185    0.0217    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9944   -0.0086    1.7306 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9409    0.9303    2.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291    0.3695    3.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1241   -0.7836    3.9162 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7160    1.1300    5.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880   -0.9608   -0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451   -2.2619   -0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -3.0730    0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4291   -2.9894    1.5036 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6754    2.9382   -1.2121 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    4.2100   -1.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314    4.5733   -2.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9176    5.1874   -0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    5.9593   -1.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755    5.4942    0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    4.5703    1.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660    3.9547    1.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2495    4.5153    1.2137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5297    5.5347    2.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561    5.2672    0.0735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2382    3.4536    1.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6241    3.2254    2.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8755    2.5746    0.3752 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3592    2.6653    0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2925    1.2030    0.3952 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7648    1.0010    1.7035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279    0.0551    0.1879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0490    0.1595   -1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5694   -1.2938    0.3879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6017   -2.2623    0.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1105   -3.0212    1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1736   -4.0348    1.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6206   -2.8245    2.3975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3739   -1.5878   -0.4355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6830   -1.5957   -1.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099   -5.5290   -0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8339   -4.5798   -2.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320   -5.1614   -2.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678   -3.6033    0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1640   -2.1449    1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514   -4.3627    2.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1428   -6.1361    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2376   -6.2559    0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044   -5.1495    1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120   -4.6303   -3.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009   -3.9019   -4.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8762   -3.2422   -4.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940   -1.7084   -4.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731    1.0406   -4.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0689    1.9180    1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.8370    2.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076    1.2409    2.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902    1.5331    5.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4437    3.0734   -1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528    6.2125   -0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5522    6.8681   -1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4447    5.4017   -2.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8640    6.5485    0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8595    4.2935    2.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806    2.8921    1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483    6.5266    2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146    5.1236    3.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6507    5.6053    2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9587    6.0487    0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6753    3.0171   -0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5572    3.6916    1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6956    1.9321    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8607    2.6736   -0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010    1.1093   -0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8937    0.5573    1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0055    0.0902    1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1418   -0.7969   -1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1382    0.4121   -0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036    0.8950   -1.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3160   -1.3468    1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6643   -4.0015    0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9799   -3.8441    1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8243   -5.0663    1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5864   -0.8602   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213   -0.5683   -2.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4870   -2.3013   -2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7825   -2.0076   -2.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 20 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 18 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  1  6
 38 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  2  0
 49 54  1  0
 54 55  1  0
 54  3  1  0
 28  7  1  0
 27 10  1  0
 26 15  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  3 59  1  1
  4 60  1  0
  5 61  1  0
  8 62  1  0
  8 63  1  0
  8 64  1  0
 12 65  1  0
 12 66  1  0
 12 67  1  0
 14 68  1  0
 17 69  1  0
 19 70  1  0
 22 71  1  0
 22 72  1  0
 25 73  1  0
 30 74  1  0
 34 75  1  0
 34 76  1  0
 34 77  1  0
 35 78  1  0
 36 79  1  0
 37 80  1  0
 39 81  1  0
 39 82  1  0
 39 83  1  0
 40 84  1  0
 43 85  1  6
 44 86  1  0
 44 87  1  0
 44 88  1  0
 45 89  1  6
 46 90  1  0
 47 91  1  1
 48 92  1  0
 48 93  1  0
 48 94  1  0
 49 95  1  1
 52 96  1  0
 52 97  1  0
 52 98  1  0
 54 99  1  6
 55100  1  0
 55101  1  0
 55102  1  0
M  END


  Mrv1652307042108013D          

102105  0  0  0  0            999 V2000
   -0.8422   -4.7246   -1.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207   -3.5886   -1.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363   -3.0084   -0.1309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0088   -2.9891    1.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8875   -3.9651    1.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034   -4.3519    0.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0836   -4.4569    0.2345 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7621   -5.5721    0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093   -4.4246   -1.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9733   -3.1634   -1.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4508   -2.7943   -2.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578   -3.7113   -3.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9981   -1.5075   -2.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505   -1.1001   -4.0961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448   -0.5794   -1.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518    0.6852   -2.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0452    0.6762   -3.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912    1.6612   -1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463    1.2754    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185    0.0217    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9944   -0.0086    1.7306 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9409    0.9303    2.6917 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6291    0.3695    3.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1241   -0.7836    3.9162 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7160    1.1300    5.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880   -0.9608   -0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451   -2.2619   -0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -3.0730    0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4291   -2.9894    1.5036 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6754    2.9382   -1.2121 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    4.2100   -1.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314    4.5733   -2.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9176    5.1874   -0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    5.9593   -1.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755    5.4942    0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    4.5703    1.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660    3.9547    1.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2495    4.5153    1.2137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5297    5.5347    2.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561    5.2672    0.0735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2382    3.4536    1.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6241    3.2254    2.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8755    2.5746    0.3752 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3592    2.6653    0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2925    1.2030    0.3952 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7648    1.0010    1.7035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279    0.0551    0.1879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0490    0.1595   -1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5694   -1.2938    0.3879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6017   -2.2623    0.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1105   -3.0212    1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1736   -4.0348    1.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6206   -2.8245    2.3975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3739   -1.5878   -0.4355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6830   -1.5957   -1.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099   -5.5290   -0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8339   -4.5798   -2.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320   -5.1614   -2.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678   -3.6033    0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1640   -2.1449    1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514   -4.3627    2.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1428   -6.1361    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2376   -6.2559    0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044   -5.1495    1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120   -4.6303   -3.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009   -3.9019   -4.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8762   -3.2422   -4.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940   -1.7084   -4.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731    1.0406   -4.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0689    1.9180    1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.8370    2.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076    1.2409    2.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902    1.5331    5.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4437    3.0734   -1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528    6.2125   -0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5522    6.8681   -1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4447    5.4017   -2.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8640    6.5485    0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8595    4.2935    2.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806    2.8921    1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483    6.5266    2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146    5.1236    3.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6507    5.6053    2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9587    6.0487    0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6753    3.0171   -0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5572    3.6916    1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6956    1.9321    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8607    2.6736   -0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010    1.1093   -0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8937    0.5573    1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0055    0.0902    1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1418   -0.7969   -1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1382    0.4121   -0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036    0.8950   -1.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3160   -1.3468    1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6643   -4.0015    0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9799   -3.8441    1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8243   -5.0663    1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5864   -0.8602   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213   -0.5683   -2.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4870   -2.3013   -2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7825   -2.0076   -2.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 18 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  6  0  0  0
 38 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 49 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54  3  1  0  0  0  0
 28  7  1  0  0  0  0
 27 10  1  0  0  0  0
 26 15  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  3 59  1  1  0  0  0
  4 60  1  0  0  0  0
  5 61  1  0  0  0  0
  8 62  1  0  0  0  0
  8 63  1  0  0  0  0
  8 64  1  0  0  0  0
 12 65  1  0  0  0  0
 12 66  1  0  0  0  0
 12 67  1  0  0  0  0
 14 68  1  0  0  0  0
 17 69  1  0  0  0  0
 19 70  1  0  0  0  0
 22 71  1  0  0  0  0
 22 72  1  0  0  0  0
 25 73  1  0  0  0  0
 30 74  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 35 78  1  0  0  0  0
 36 79  1  0  0  0  0
 37 80  1  0  0  0  0
 39 81  1  0  0  0  0
 39 82  1  0  0  0  0
 39 83  1  0  0  0  0
 40 84  1  0  0  0  0
 43 85  1  6  0  0  0
 44 86  1  0  0  0  0
 44 87  1  0  0  0  0
 44 88  1  0  0  0  0
 45 89  1  6  0  0  0
 46 90  1  0  0  0  0
 47 91  1  1  0  0  0
 48 92  1  0  0  0  0
 48 93  1  0  0  0  0
 48 94  1  0  0  0  0
 49 95  1  1  0  0  0
 52 96  1  0  0  0  0
 52 97  1  0  0  0  0
 52 98  1  0  0  0  0
 54 99  1  6  0  0  0
 55100  1  0  0  0  0
 55101  1  0  0  0  0
 55102  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021804

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])OC1=C([H])C2=C(O[H])C3=C(O[H])C(=C4O[C@](O\C([H])=C([H])/[C@]([H])(OC([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C(=O)[C@](O[H])(\C([H])=C(\[H])/C(/[H])=C(\C(=O)N2[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])(C(=O)C4=C13)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H47NO15/c1-17-11-10-13-38(7,50)35(47)21(5)30(44)19(3)33(54-22(6)41)18(2)24(51-9)12-14-53-39(8)36(48)29-27-25(52-16-26(42)43)15-23(40-37(17)49)32(46)28(27)31(45)20(4)34(29)55-39/h10-15,18-19,21,24,30,33,44-46,50H,16H2,1-9H3,(H,40,49)(H,42,43)/b13-10-,14-12-,17-11-/t18-,19-,21-,24+,30+,33+,38-,39+/m1/s1

> <INCHI_KEY>
WVPVVIOXGMSGRF-AYDMIGIISA-N

> <FORMULA>
C39H47NO15

> <MOLECULAR_WEIGHT>
769.797

> <EXACT_MASS>
769.294569817

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
77.54155483541186

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(7S,9Z,11S,12R,13R,14R,15S,16R,18R,19Z,21Z)-13-(acetyloxy)-2,15,18,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,17,23-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,21,25(29),26-octaen-27-yl]oxy}acetic acid

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
3.6507207116666667

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.093467724152263

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.019188790404588

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0804449821595599

> <JCHEM_POLAR_SURFACE_AREA>
244.67999999999998

> <JCHEM_REFRACTIVITY>
198.96460000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(7S,9Z,11S,12R,13R,14R,15S,16R,18R,19Z,21Z)-13-(acetyloxy)-2,15,18,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,17,23-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,21,25(29),26-octaen-27-yl]oxy}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

102105  0  0  0  0  0  0  0  0999 V2000
   -0.8422   -4.7246   -1.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207   -3.5886   -1.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363   -3.0084   -0.1309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0088   -2.9891    1.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8875   -3.9651    1.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034   -4.3519    0.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0836   -4.4569    0.2345 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7621   -5.5721    0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093   -4.4246   -1.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9733   -3.1634   -1.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4508   -2.7943   -2.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578   -3.7113   -3.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9981   -1.5075   -2.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505   -1.1001   -4.0961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448   -0.5794   -1.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518    0.6852   -2.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0452    0.6762   -3.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912    1.6612   -1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463    1.2754    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185    0.0217    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9944   -0.0086    1.7306 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9409    0.9303    2.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291    0.3695    3.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1241   -0.7836    3.9162 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7160    1.1300    5.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880   -0.9608   -0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451   -2.2619   -0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -3.0730    0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4291   -2.9894    1.5036 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6754    2.9382   -1.2121 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    4.2100   -1.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314    4.5733   -2.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9176    5.1874   -0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    5.9593   -1.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755    5.4942    0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    4.5703    1.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660    3.9547    1.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2495    4.5153    1.2137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5297    5.5347    2.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561    5.2672    0.0735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2382    3.4536    1.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6241    3.2254    2.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8755    2.5746    0.3752 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3592    2.6653    0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2925    1.2030    0.3952 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7648    1.0010    1.7035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279    0.0551    0.1879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0490    0.1595   -1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5694   -1.2938    0.3879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6017   -2.2623    0.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1105   -3.0212    1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1736   -4.0348    1.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6206   -2.8245    2.3975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3739   -1.5878   -0.4355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6830   -1.5957   -1.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099   -5.5290   -0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8339   -4.5798   -2.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320   -5.1614   -2.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678   -3.6033    0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1640   -2.1449    1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514   -4.3627    2.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1428   -6.1361    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2376   -6.2559    0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044   -5.1495    1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120   -4.6303   -3.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009   -3.9019   -4.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8762   -3.2422   -4.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940   -1.7084   -4.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731    1.0406   -4.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0689    1.9180    1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.8370    2.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076    1.2409    2.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902    1.5331    5.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4437    3.0734   -1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528    6.2125   -0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5522    6.8681   -1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4447    5.4017   -2.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8640    6.5485    0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8595    4.2935    2.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806    2.8921    1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483    6.5266    2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146    5.1236    3.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6507    5.6053    2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9587    6.0487    0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6753    3.0171   -0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5572    3.6916    1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6956    1.9321    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8607    2.6736   -0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010    1.1093   -0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8937    0.5573    1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0055    0.0902    1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1418   -0.7969   -1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1382    0.4121   -0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036    0.8950   -1.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3160   -1.3468    1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6643   -4.0015    0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9799   -3.8441    1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8243   -5.0663    1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5864   -0.8602   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213   -0.5683   -2.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4870   -2.3013   -2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7825   -2.0076   -2.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 20 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 18 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  1  6
 38 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  2  0
 49 54  1  0
 54 55  1  0
 54  3  1  0
 28  7  1  0
 27 10  1  0
 26 15  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  3 59  1  1
  4 60  1  0
  5 61  1  0
  8 62  1  0
  8 63  1  0
  8 64  1  0
 12 65  1  0
 12 66  1  0
 12 67  1  0
 14 68  1  0
 17 69  1  0
 19 70  1  0
 22 71  1  0
 22 72  1  0
 25 73  1  0
 30 74  1  0
 34 75  1  0
 34 76  1  0
 34 77  1  0
 35 78  1  0
 36 79  1  0
 37 80  1  0
 39 81  1  0
 39 82  1  0
 39 83  1  0
 40 84  1  0
 43 85  1  6
 44 86  1  0
 44 87  1  0
 44 88  1  0
 45 89  1  6
 46 90  1  0
 47 91  1  1
 48 92  1  0
 48 93  1  0
 48 94  1  0
 49 95  1  1
 52 96  1  0
 52 97  1  0
 52 98  1  0
 54 99  1  6
 55100  1  0
 55101  1  0
 55102  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -0.842  -4.725  -1.690  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.221  -3.589  -1.201  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.836  -3.008  -0.131  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.009  -2.989   1.101  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.888  -3.965   1.367  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.703  -4.352   0.371  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.084  -4.457   0.235  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.762  -5.572   0.896  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.509  -4.425  -1.153  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.973  -3.163  -1.576  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.451  -2.794  -2.772  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.358  -3.711  -3.940  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.998  -1.508  -2.856  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.450  -1.100  -4.096  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.045  -0.579  -1.798  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.452   0.685  -2.086  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.045   0.676  -3.411  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.391   1.661  -1.062  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.946   1.275   0.140  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.519   0.022   0.370  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.994  -0.009   1.731  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.941   0.930   2.692  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.629   0.370   3.917  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.124  -0.784   3.916  0.00  0.00           O+0
HETATM   25  O   UNK     0       3.716   1.130   5.048  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.588  -0.961  -0.579  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.045  -2.262  -0.504  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.649  -3.073   0.528  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.429  -2.989   1.504  0.00  0.00           O+0
HETATM   30  N   UNK     0       0.675   2.938  -1.212  0.00  0.00           N+0
HETATM   31  C   UNK     0       1.212   4.210  -1.528  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.031   4.573  -2.777  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.918   5.187  -0.734  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.041   5.959  -1.412  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.676   5.494   0.528  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.223   4.570   1.516  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.066   3.955   1.519  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.250   4.515   1.214  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.530   5.535   2.356  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.356   5.267   0.074  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.238   3.454   1.394  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.624   3.225   2.556  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.876   2.575   0.375  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.359   2.665   0.580  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.293   1.203   0.395  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.765   1.001   1.704  0.00  0.00           O+0
HETATM   47  C   UNK     0      -3.228   0.055   0.188  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.049   0.160  -1.056  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.569  -1.294   0.388  0.00  0.00           C+0
HETATM   50  O   UNK     0      -3.602  -2.262   0.213  0.00  0.00           O+0
HETATM   51  C   UNK     0      -4.111  -3.021   1.250  0.00  0.00           C+0
HETATM   52  C   UNK     0      -5.174  -4.035   1.119  0.00  0.00           C+0
HETATM   53  O   UNK     0      -3.621  -2.825   2.397  0.00  0.00           O+0
HETATM   54  C   UNK     0      -1.374  -1.588  -0.436  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.683  -1.596  -1.939  0.00  0.00           C+0
HETATM   56  H   UNK     0      -0.910  -5.529  -0.899  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.834  -4.580  -2.119  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.132  -5.161  -2.457  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.768  -3.603   0.117  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.164  -2.145   1.797  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.851  -4.363   2.415  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.143  -6.136   1.636  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.238  -6.256   0.160  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.604  -5.149   1.509  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.912  -4.630  -3.679  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.301  -3.902  -4.222  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.876  -3.242  -4.796  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.394  -1.708  -4.878  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.673   1.041  -4.158  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.069   1.918   1.095  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.520   1.837   2.436  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.908   1.241   2.971  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.590   1.533   5.388  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.444   3.073  -1.127  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.853   6.213  -0.749  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.552   6.868  -1.875  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.445   5.402  -2.262  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.864   6.548   0.816  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.859   4.293   2.407  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.081   2.892   1.793  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.148   6.527   2.100  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.215   5.124   3.320  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.651   5.605   2.387  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.959   6.049   0.162  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.675   3.017  -0.640  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.557   3.692   1.037  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.696   1.932   1.299  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.861   2.674  -0.406  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.401   1.109  -0.268  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.894   0.557   1.683  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.005   0.090   1.037  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.142  -0.797  -1.626  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.138   0.412  -0.845  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.604   0.895  -1.735  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.316  -1.347   1.475  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.664  -4.002   0.125  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.980  -3.844   1.880  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.824  -5.066   1.293  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.586  -0.860  -0.242  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.821  -0.568  -2.318  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.487  -2.301  -2.184  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.783  -2.008  -2.485  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   54   59                                             
CONECT    4    3    5   60                                                  
CONECT    5    4    6   61                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   28                                             
CONECT    8    7   62   63   64                                             
CONECT    9    7   10                                                       
CONECT   10    9   11   27                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   65   66   67                                             
CONECT   13   11   14   15                                                  
CONECT   14   13   68                                                       
CONECT   15   13   16   26                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   69                                                       
CONECT   18   16   19   30                                                  
CONECT   19   18   20   70                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   71   72                                             
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   73                                                       
CONECT   26   20   27   15                                                  
CONECT   27   26   28   10                                                  
CONECT   28   27   29    7                                                  
CONECT   29   28                                                            
CONECT   30   18   31   74                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33   75   76   77                                             
CONECT   35   33   36   78                                                  
CONECT   36   35   37   79                                                  
CONECT   37   36   38   80                                                  
CONECT   38   37   39   40   41                                             
CONECT   39   38   81   82   83                                             
CONECT   40   38   84                                                       
CONECT   41   38   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45   85                                             
CONECT   44   43   86   87   88                                             
CONECT   45   43   46   47   89                                             
CONECT   46   45   90                                                       
CONECT   47   45   48   49   91                                             
CONECT   48   47   92   93   94                                             
CONECT   49   47   50   54   95                                             
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51   96   97   98                                             
CONECT   53   51                                                            
CONECT   54   49   55    3   99                                             
CONECT   55   54  100  101  102                                             
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    3                                                            
CONECT   60    4                                                            
CONECT   61    5                                                            
CONECT   62    8                                                            
CONECT   63    8                                                            
CONECT   64    8                                                            
CONECT   65   12                                                            
CONECT   66   12                                                            
CONECT   67   12                                                            
CONECT   68   14                                                            
CONECT   69   17                                                            
CONECT   70   19                                                            
CONECT   71   22                                                            
CONECT   72   22                                                            
CONECT   73   25                                                            
CONECT   74   30                                                            
CONECT   75   34                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   35                                                            
CONECT   79   36                                                            
CONECT   80   37                                                            
CONECT   81   39                                                            
CONECT   82   39                                                            
CONECT   83   39                                                            
CONECT   84   40                                                            
CONECT   85   43                                                            
CONECT   86   44                                                            
CONECT   87   44                                                            
CONECT   88   44                                                            
CONECT   89   45                                                            
CONECT   90   46                                                            
CONECT   91   47                                                            
CONECT   92   48                                                            
CONECT   93   48                                                            
CONECT   94   48                                                            
CONECT   95   49                                                            
CONECT   96   52                                                            
CONECT   97   52                                                            
CONECT   98   52                                                            
CONECT   99   54                                                            
CONECT  100   55                                                            
CONECT  101   55                                                            
CONECT  102   55                                                            
MASTER        0    0    0    0    0    0    0    0  102    0  210    0
END

RDKit          3D

102105  0  0  0  0  0  0  0  0999 V2000
   -0.8422   -4.7246   -1.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207   -3.5886   -1.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363   -3.0084   -0.1309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0088   -2.9891    1.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8875   -3.9651    1.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034   -4.3519    0.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0836   -4.4569    0.2345 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7621   -5.5721    0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093   -4.4246   -1.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9733   -3.1634   -1.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4508   -2.7943   -2.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578   -3.7113   -3.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9981   -1.5075   -2.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505   -1.1001   -4.0961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448   -0.5794   -1.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518    0.6852   -2.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0452    0.6762   -3.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912    1.6612   -1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463    1.2754    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185    0.0217    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9944   -0.0086    1.7306 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9409    0.9303    2.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291    0.3695    3.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1241   -0.7836    3.9162 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7160    1.1300    5.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880   -0.9608   -0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451   -2.2619   -0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -3.0730    0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4291   -2.9894    1.5036 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6754    2.9382   -1.2121 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    4.2100   -1.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314    4.5733   -2.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9176    5.1874   -0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    5.9593   -1.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755    5.4942    0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    4.5703    1.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660    3.9547    1.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2495    4.5153    1.2137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5297    5.5347    2.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561    5.2672    0.0735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2382    3.4536    1.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6241    3.2254    2.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8755    2.5746    0.3752 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3592    2.6653    0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2925    1.2030    0.3952 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7648    1.0010    1.7035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279    0.0551    0.1879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0490    0.1595   -1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5694   -1.2938    0.3879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6017   -2.2623    0.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1105   -3.0212    1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1736   -4.0348    1.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6206   -2.8245    2.3975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3739   -1.5878   -0.4355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6830   -1.5957   -1.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099   -5.5290   -0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8339   -4.5798   -2.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320   -5.1614   -2.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678   -3.6033    0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1640   -2.1449    1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514   -4.3627    2.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1428   -6.1361    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2376   -6.2559    0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044   -5.1495    1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120   -4.6303   -3.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009   -3.9019   -4.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8762   -3.2422   -4.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940   -1.7084   -4.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731    1.0406   -4.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0689    1.9180    1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.8370    2.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076    1.2409    2.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902    1.5331    5.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4437    3.0734   -1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528    6.2125   -0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5522    6.8681   -1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4447    5.4017   -2.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8640    6.5485    0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8595    4.2935    2.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806    2.8921    1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483    6.5266    2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146    5.1236    3.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6507    5.6053    2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9587    6.0487    0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6753    3.0171   -0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5572    3.6916    1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6956    1.9321    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8607    2.6736   -0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010    1.1093   -0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8937    0.5573    1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0055    0.0902    1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1418   -0.7969   -1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1382    0.4121   -0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036    0.8950   -1.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3160   -1.3468    1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6643   -4.0015    0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9799   -3.8441    1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8243   -5.0663    1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5864   -0.8602   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213   -0.5683   -2.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4870   -2.3013   -2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7825   -2.0076   -2.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 20 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 18 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  1  6
 38 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  2  0
 49 54  1  0
 54 55  1  0
 54  3  1  0
 28  7  1  0
 27 10  1  0
 26 15  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  3 59  1  1
  4 60  1  0
  5 61  1  0
  8 62  1  0
  8 63  1  0
  8 64  1  0
 12 65  1  0
 12 66  1  0
 12 67  1  0
 14 68  1  0
 17 69  1  0
 19 70  1  0
 22 71  1  0
 22 72  1  0
 25 73  1  0
 30 74  1  0
 34 75  1  0
 34 76  1  0
 34 77  1  0
 35 78  1  0
 36 79  1  0
 37 80  1  0
 39 81  1  0
 39 82  1  0
 39 83  1  0
 40 84  1  0
 43 85  1  6
 44 86  1  0
 44 87  1  0
 44 88  1  0
 45 89  1  6
 46 90  1  0
 47 91  1  1
 48 92  1  0
 48 93  1  0
 48 94  1  0
 49 95  1  1
 52 96  1  0
 52 97  1  0
 52 98  1  0
 54 99  1  6
 55100  1  0
 55101  1  0
 55102  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-{[(9Z,19Z,21Z)-13-(acetyloxy)-2,15,18,23,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,17-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1,.0,]triaconta-1(29),2,4,9,19,21,23,25,27-nonaen-27-yl]oxy}acetate	Generator

Chemical Formula

C₃₉H₄₇NO₁₅

Average Mass

769.7970 Da

Monoisotopic Mass

769.29457 Da

IUPAC Name

2-{[(7S,9Z,11S,12R,13R,14R,15S,16R,18R,19Z,21Z)-13-(acetyloxy)-2,15,18,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,17,23-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,21,25(29),26-octaen-27-yl]oxy}acetic acid

Traditional Name

{[(7S,9Z,11S,12R,13R,14R,15S,16R,18R,19Z,21Z)-13-(acetyloxy)-2,15,18,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,17,23-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,21,25(29),26-octaen-27-yl]oxy}acetic acid

CAS Registry Number

Not Available

SMILES

COC1\C=C/OC2(C)OC3=C(C2=O)C2=C(OCC(O)=O)C=C(NC(=O)\C(C)=C/C=C\C(C)(O)C(=O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(O)=C2C(O)=C3C

InChI Identifier

InChI=1S/C39H47NO15/c1-17-11-10-13-38(7,50)35(47)21(5)30(44)19(3)33(54-22(6)41)18(2)24(51-9)12-14-53-39(8)36(48)29-27-25(52-16-26(42)43)15-23(40-37(17)49)32(46)28(27)31(45)20(4)34(29)55-39/h10-15,18-19,21,24,30,33,44-46,50H,16H2,1-9H3,(H,40,49)(H,42,43)/b13-10-,14-12-,17-11-

InChI Key

WVPVVIOXGMSGRF-AYDMIGIISA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces sp.	NPAtlas	6057726

Chemical Taxonomy

Classification

Not classified

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	3.19	ALOGPS
logP	3.65	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.02	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	244.68 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	198.96 m³·mol⁻¹	ChemAxon
Polarizability	77.54 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

NPAtlas ID

NPA005766

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

13183710

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6916298

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Brufani M, Fedeli W, Giacomello G, Vaciago A: The x-ray analysis of the structure of rifamycin Y. Experientia. 1967 Jul 15;23(7):508-12. doi: 10.1007/BF02137935. [PubMed:6057726 ]
Mitchell PM: The cost-effectiveness of what in health and care?. 2021 Feb. [PubMed:34383398 ]
Authors unspecified: Ozanimod. 2012. [PubMed:34383397 ]
Authors unspecified: Ponesimod. 2012. [PubMed:34383396 ]
Lee J, Cho Y, Choi KH, Hwang I, Oh YL: Metastatic leiomyosarcoma of the thyroid gland: cytologic findings and differential diagnosis. J Pathol Transl Med. 2021 Aug 13. pii: jptm.2021.06.23. doi: 10.4132/jptm.2021.06.23. [PubMed:34384147 ]

Showing NP-Card for Rifamycin Y (NP0021804)

MOL for NP0021804 (Rifamycin Y)

3D MOL for NP0021804 (Rifamycin Y)

3D SDF for NP0021804 (Rifamycin Y)

3D-SDF for NP0021804 (Rifamycin Y)

PDB for NP0021804 (Rifamycin Y)

3D PDB for NP0021804 (Rifamycin Y)

SMILES for NP0021804 (Rifamycin Y)

INCHI for NP0021804 (Rifamycin Y)

Structure for NP0021804 (Rifamycin Y)

3D Structure for NP0021804 (Rifamycin Y)