NP-MRD: Showing NP-Card for 26-deoxymonensin A (NP0015646)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 00:50:42 UTC

Updated at

2021-07-15 17:20:32 UTC

NP-MRD ID

NP0015646

Secondary Accession Numbers

None

Natural Product Identification

Common Name

26-deoxymonensin A

Provided By

NPAtlas

Description

26-deoxymonensin A is found in Streptomyces, Streptomyces cinnamonensis and Streptomyces cinnamonensis A3823.5. 26-deoxymonensin A was first documented in 1989 (PMID: 2753815). Based on a literature review very few articles have been published on 26-Deoxymonensin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107113D          

108112  0  0  0  0            999 V2000
    2.0822   -4.4367    1.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416   -3.2493    1.1355 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9581   -1.9086    1.5094 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3270   -1.5307    1.2412 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7259   -1.4251   -0.1130 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0564   -1.1043   -0.0900 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5126    0.0527   -0.8690 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2190   -0.1501   -2.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1552    0.6276   -2.9312 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0470    0.3162   -4.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4489    0.1925   -2.5687 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9446    2.0836   -2.6973 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2669    2.8556   -2.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0743    2.4186   -1.5269 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0889    1.4025   -0.4170 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0302    1.9312    0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5084   -1.0623    1.3767 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4917   -2.1510    1.8613 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0573   -3.4068    1.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7679   -1.8047    3.0422 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0321   -0.4558    3.1225 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0854   -0.7624    1.9487 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8875    0.3025    1.6822 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1893    1.6467    1.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9061    0.4346    2.7914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8207   -0.7183    2.4339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8278   -0.5572    0.9026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9433   -1.9607    0.3625 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5187   -2.0329   -1.0404 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6589   -1.3953   -1.8970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8129   -1.1810   -0.9533 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6058   -1.8269    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3127    0.1953   -0.6945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1196    1.3303   -1.1766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2755    1.2022   -2.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2585    1.8154   -0.3801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2640    0.8836   -0.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5236    0.7078    1.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9303    3.0459   -0.9774 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0557    3.5059   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7087    2.7312   -2.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0915    1.5784   -2.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0257    3.7587   -3.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9367    0.2392    0.6453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280    0.0422    0.5615 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -0.9969    0.9683 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226   -5.2220    2.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6930   -4.2408    2.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928   -4.9598    0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3466   -3.3061    1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3458   -3.3704    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069   -0.4149    1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6040   -2.0043   -0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6445    0.0436   -0.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0066   -0.7537   -4.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9948    0.7067   -4.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2331    0.9003   -4.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9766    0.8729   -2.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4065    2.4915   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0259    3.9307   -2.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9355    2.4364   -3.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7514    2.8536   -1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136    2.5709   -1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4151    3.4149   -1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0895    1.3307    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4674    2.2050    1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5227    2.8874    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8620    1.2284    0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5285   -1.3994    1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971   -0.1591    1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985   -2.1575    2.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1594   -3.3096    1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9698   -4.2980    1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6765   -3.6465    0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7110   -1.7811    3.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0388   -2.5481    3.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5072   -0.4405    4.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.3794    2.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4574   -1.6643    2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9809    2.4099    1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3169    1.8399    2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5255    1.5737    0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755    0.3461    3.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5057    1.3597    2.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4383   -1.7021    2.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8443   -0.5688    2.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4985   -2.6315    1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259   -2.4080    0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7402   -3.0745   -1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436   -2.0477   -2.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3182   -1.3414   -1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4176   -2.9447    0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7223   -1.7730   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3058   -1.5643    1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3115    0.2861   -1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3569    2.2386   -1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8214    0.2986   -2.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1973    1.0451   -3.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5572    2.1381   -3.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9280    2.1698    0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3257   -0.0586    1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8006    1.6222    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5564    0.3818    1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2867    3.9022   -1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5076    4.4379   -0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8746    2.7824    0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6379    3.8277    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8731    3.6950   -3.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 20  1  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  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 33 44  1  0  0  0  0
 27 45  1  6  0  0  0
 22 46  1  0  0  0  0
 46  3  1  0  0  0  0
 18  4  1  0  0  0  0
 45 23  1  0  0  0  0
 15  7  1  0  0  0  0
 44 27  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  2 50  1  0  0  0  0
  2 51  1  0  0  0  0
  4 52  1  1  0  0  0
  6 53  1  6  0  0  0
  7 54  1  6  0  0  0
 10 55  1  0  0  0  0
 10 56  1  0  0  0  0
 10 57  1  0  0  0  0
 11 58  1  0  0  0  0
 12 59  1  6  0  0  0
 13 60  1  0  0  0  0
 13 61  1  0  0  0  0
 13 62  1  0  0  0  0
 14 63  1  0  0  0  0
 14 64  1  0  0  0  0
 15 65  1  1  0  0  0
 16 66  1  0  0  0  0
 16 67  1  0  0  0  0
 16 68  1  0  0  0  0
 17 69  1  0  0  0  0
 17 70  1  0  0  0  0
 18 71  1  1  0  0  0
 19 72  1  0  0  0  0
 19 73  1  0  0  0  0
 19 74  1  0  0  0  0
 20 75  1  0  0  0  0
 20 76  1  0  0  0  0
 21 77  1  0  0  0  0
 21 78  1  0  0  0  0
 22 79  1  1  0  0  0
 24 80  1  0  0  0  0
 24 81  1  0  0  0  0
 24 82  1  0  0  0  0
 25 83  1  0  0  0  0
 25 84  1  0  0  0  0
 26 85  1  0  0  0  0
 26 86  1  0  0  0  0
 28 87  1  0  0  0  0
 28 88  1  0  0  0  0
 29 89  1  6  0  0  0
 30 90  1  0  0  0  0
 31 91  1  6  0  0  0
 32 92  1  0  0  0  0
 32 93  1  0  0  0  0
 32 94  1  0  0  0  0
 33 95  1  6  0  0  0
 34 96  1  6  0  0  0
 35 97  1  0  0  0  0
 35 98  1  0  0  0  0
 35 99  1  0  0  0  0
 36100  1  1  0  0  0
 38101  1  0  0  0  0
 38102  1  0  0  0  0
 38103  1  0  0  0  0
 39104  1  6  0  0  0
 40105  1  0  0  0  0
 40106  1  0  0  0  0
 40107  1  0  0  0  0
 43108  1  0  0  0  0
M  END

     RDKit          3D

108112  0  0  0  0  0  0  0  0999 V2000
    2.0822   -4.4367    1.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416   -3.2493    1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9581   -1.9086    1.5094 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3270   -1.5307    1.2412 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7259   -1.4251   -0.1130 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0564   -1.1043   -0.0900 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5126    0.0527   -0.8690 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2190   -0.1501   -2.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1552    0.6276   -2.9312 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0470    0.3162   -4.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4489    0.1925   -2.5687 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9446    2.0836   -2.6973 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2669    2.8556   -2.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0743    2.4186   -1.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0889    1.4025   -0.4170 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0302    1.9312    0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5084   -1.0623    1.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4917   -2.1510    1.8613 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0573   -3.4068    1.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7679   -1.8047    3.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321   -0.4558    3.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854   -0.7624    1.9487 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8875    0.3025    1.6822 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1893    1.6467    1.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9061    0.4346    2.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8207   -0.7183    2.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8278   -0.5572    0.9026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9433   -1.9607    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5187   -2.0329   -1.0404 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6589   -1.3953   -1.8970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8129   -1.1810   -0.9533 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6058   -1.8269    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3127    0.1953   -0.6945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1196    1.3303   -1.1766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2755    1.2022   -2.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2585    1.8154   -0.3801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2640    0.8836   -0.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5236    0.7078    1.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9303    3.0459   -0.9774 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0557    3.5059   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7087    2.7312   -2.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0915    1.5784   -2.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0257    3.7587   -3.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9367    0.2392    0.6453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280    0.0422    0.5615 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -0.9969    0.9683 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226   -5.2220    2.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6930   -4.2408    2.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928   -4.9598    0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3466   -3.3061    1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3458   -3.3704    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069   -0.4149    1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6040   -2.0043   -0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6445    0.0436   -0.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0066   -0.7537   -4.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9948    0.7067   -4.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2331    0.9003   -4.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9766    0.8729   -2.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4065    2.4915   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0259    3.9307   -2.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9355    2.4364   -3.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7514    2.8536   -1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136    2.5709   -1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4151    3.4149   -1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0895    1.3307    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4674    2.2050    1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5227    2.8874    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8620    1.2284    0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5285   -1.3994    1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971   -0.1591    1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985   -2.1575    2.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1594   -3.3096    1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9698   -4.2980    1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6765   -3.6465    0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7110   -1.7811    3.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0388   -2.5481    3.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5072   -0.4405    4.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.3794    2.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4574   -1.6643    2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9809    2.4099    1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3169    1.8399    2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5255    1.5737    0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755    0.3461    3.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5057    1.3597    2.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4383   -1.7021    2.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8443   -0.5688    2.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4985   -2.6315    1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259   -2.4080    0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7402   -3.0745   -1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436   -2.0477   -2.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3182   -1.3414   -1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4176   -2.9447    0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7223   -1.7730   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3058   -1.5643    1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3115    0.2861   -1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3569    2.2386   -1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8214    0.2986   -2.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1973    1.0451   -3.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5572    2.1381   -3.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9280    2.1698    0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3257   -0.0586    1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8006    1.6222    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5564    0.3818    1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2867    3.9022   -1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5076    4.4379   -0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8746    2.7824    0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6379    3.8277    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8731    3.6950   -3.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  1
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
  6 17  1  0
 17 18  1  0
 18 19  1  0
  3 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 41 43  1  0
 33 44  1  0
 27 45  1  6
 22 46  1  0
 46  3  1  0
 18  4  1  0
 45 23  1  0
 15  7  1  0
 44 27  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  2 51  1  0
  4 52  1  1
  6 53  1  6
  7 54  1  6
 10 55  1  0
 10 56  1  0
 10 57  1  0
 11 58  1  0
 12 59  1  6
 13 60  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  0
 14 64  1  0
 15 65  1  1
 16 66  1  0
 16 67  1  0
 16 68  1  0
 17 69  1  0
 17 70  1  0
 18 71  1  1
 19 72  1  0
 19 73  1  0
 19 74  1  0
 20 75  1  0
 20 76  1  0
 21 77  1  0
 21 78  1  0
 22 79  1  1
 24 80  1  0
 24 81  1  0
 24 82  1  0
 25 83  1  0
 25 84  1  0
 26 85  1  0
 26 86  1  0
 28 87  1  0
 28 88  1  0
 29 89  1  6
 30 90  1  0
 31 91  1  6
 32 92  1  0
 32 93  1  0
 32 94  1  0
 33 95  1  6
 34 96  1  6
 35 97  1  0
 35 98  1  0
 35 99  1  0
 36100  1  1
 38101  1  0
 38102  1  0
 38103  1  0
 39104  1  6
 40105  1  0
 40106  1  0
 40107  1  0
 43108  1  0
M  END


  Mrv1652307042107113D          

108112  0  0  0  0            999 V2000
    2.0822   -4.4367    1.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416   -3.2493    1.1355 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9581   -1.9086    1.5094 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3270   -1.5307    1.2412 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7259   -1.4251   -0.1130 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0564   -1.1043   -0.0900 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5126    0.0527   -0.8690 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2190   -0.1501   -2.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1552    0.6276   -2.9312 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0470    0.3162   -4.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4489    0.1925   -2.5687 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9446    2.0836   -2.6973 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2669    2.8556   -2.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0743    2.4186   -1.5269 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0889    1.4025   -0.4170 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0302    1.9312    0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5084   -1.0623    1.3767 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4917   -2.1510    1.8613 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0573   -3.4068    1.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7679   -1.8047    3.0422 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0321   -0.4558    3.1225 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0854   -0.7624    1.9487 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8875    0.3025    1.6822 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1893    1.6467    1.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9061    0.4346    2.7914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8207   -0.7183    2.4339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8278   -0.5572    0.9026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9433   -1.9607    0.3625 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5187   -2.0329   -1.0404 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6589   -1.3953   -1.8970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8129   -1.1810   -0.9533 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6058   -1.8269    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3127    0.1953   -0.6945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1196    1.3303   -1.1766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2755    1.2022   -2.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2585    1.8154   -0.3801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2640    0.8836   -0.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5236    0.7078    1.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9303    3.0459   -0.9774 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0557    3.5059   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7087    2.7312   -2.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0915    1.5784   -2.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0257    3.7587   -3.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9367    0.2392    0.6453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280    0.0422    0.5615 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -0.9969    0.9683 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226   -5.2220    2.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6930   -4.2408    2.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928   -4.9598    0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3466   -3.3061    1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3458   -3.3704    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069   -0.4149    1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6040   -2.0043   -0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6445    0.0436   -0.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0066   -0.7537   -4.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9948    0.7067   -4.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2331    0.9003   -4.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9766    0.8729   -2.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4065    2.4915   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0259    3.9307   -2.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9355    2.4364   -3.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7514    2.8536   -1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136    2.5709   -1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4151    3.4149   -1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0895    1.3307    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4674    2.2050    1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5227    2.8874    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8620    1.2284    0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5285   -1.3994    1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971   -0.1591    1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985   -2.1575    2.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1594   -3.3096    1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9698   -4.2980    1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6765   -3.6465    0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7110   -1.7811    3.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0388   -2.5481    3.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5072   -0.4405    4.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.3794    2.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4574   -1.6643    2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9809    2.4099    1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3169    1.8399    2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5255    1.5737    0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755    0.3461    3.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5057    1.3597    2.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4383   -1.7021    2.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8443   -0.5688    2.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4985   -2.6315    1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259   -2.4080    0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7402   -3.0745   -1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436   -2.0477   -2.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3182   -1.3414   -1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4176   -2.9447    0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7223   -1.7730   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3058   -1.5643    1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3115    0.2861   -1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3569    2.2386   -1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8214    0.2986   -2.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1973    1.0451   -3.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5572    2.1381   -3.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9280    2.1698    0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3257   -0.0586    1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8006    1.6222    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5564    0.3818    1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2867    3.9022   -1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5076    4.4379   -0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8746    2.7824    0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6379    3.8277    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8731    3.6950   -3.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 20  1  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  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 33 44  1  0  0  0  0
 27 45  1  6  0  0  0
 22 46  1  0  0  0  0
 46  3  1  0  0  0  0
 18  4  1  0  0  0  0
 45 23  1  0  0  0  0
 15  7  1  0  0  0  0
 44 27  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  2 50  1  0  0  0  0
  2 51  1  0  0  0  0
  4 52  1  1  0  0  0
  6 53  1  6  0  0  0
  7 54  1  6  0  0  0
 10 55  1  0  0  0  0
 10 56  1  0  0  0  0
 10 57  1  0  0  0  0
 11 58  1  0  0  0  0
 12 59  1  6  0  0  0
 13 60  1  0  0  0  0
 13 61  1  0  0  0  0
 13 62  1  0  0  0  0
 14 63  1  0  0  0  0
 14 64  1  0  0  0  0
 15 65  1  1  0  0  0
 16 66  1  0  0  0  0
 16 67  1  0  0  0  0
 16 68  1  0  0  0  0
 17 69  1  0  0  0  0
 17 70  1  0  0  0  0
 18 71  1  1  0  0  0
 19 72  1  0  0  0  0
 19 73  1  0  0  0  0
 19 74  1  0  0  0  0
 20 75  1  0  0  0  0
 20 76  1  0  0  0  0
 21 77  1  0  0  0  0
 21 78  1  0  0  0  0
 22 79  1  1  0  0  0
 24 80  1  0  0  0  0
 24 81  1  0  0  0  0
 24 82  1  0  0  0  0
 25 83  1  0  0  0  0
 25 84  1  0  0  0  0
 26 85  1  0  0  0  0
 26 86  1  0  0  0  0
 28 87  1  0  0  0  0
 28 88  1  0  0  0  0
 29 89  1  6  0  0  0
 30 90  1  0  0  0  0
 31 91  1  6  0  0  0
 32 92  1  0  0  0  0
 32 93  1  0  0  0  0
 32 94  1  0  0  0  0
 33 95  1  6  0  0  0
 34 96  1  6  0  0  0
 35 97  1  0  0  0  0
 35 98  1  0  0  0  0
 35 99  1  0  0  0  0
 36100  1  1  0  0  0
 38101  1  0  0  0  0
 38102  1  0  0  0  0
 38103  1  0  0  0  0
 39104  1  6  0  0  0
 40105  1  0  0  0  0
 40106  1  0  0  0  0
 40107  1  0  0  0  0
 43108  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0015646

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])O[C@]2(O[C@@](C([H])([H])[H])(C([H])([H])C2([H])[H])[C@@]2([H])O[C@](C([H])([H])C([H])([H])[H])(C([H])([H])C2([H])[H])[C@]2([H])O[C@]([H])(C([H])([H])[C@]2([H])C([H])([H])[H])[C@@]2([H])O[C@@](O[H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H62O10/c1-11-35(31-20(3)17-26(42-31)28-19(2)16-21(4)34(9,40)44-28)13-12-27(43-35)33(8)14-15-36(46-33)18-25(37)22(5)30(45-36)23(6)29(41-10)24(7)32(38)39/h19-31,37,40H,11-18H2,1-10H3,(H,38,39)/t19-,20-,21+,22+,23-,24-,25-,26+,27-,28-,29-,30-,31+,33-,34-,35+,36+/m0/s1

> <INCHI_KEY>
GORGDRGXUKJXOM-OQKBIKENSA-N

> <FORMULA>
C36H62O10

> <MOLECULAR_WEIGHT>
654.882

> <EXACT_MASS>
654.434298196

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
73.875842357962

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,2'R,3'S,5S,5'R)-2-ethyl-5'-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-3'-methyl-[2,2'-bioxolane]-5-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
5.520124976333334

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.074505149435906

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.236159816859812

> <JCHEM_PKA_STRONGEST_BASIC>
-2.928957471028724

> <JCHEM_POLAR_SURFACE_AREA>
133.14000000000001

> <JCHEM_REFRACTIVITY>
171.00170000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,2'R,3'S,5S,5'R)-2-ethyl-5'-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-3'-methyl-[2,2'-bioxolane]-5-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

108112  0  0  0  0  0  0  0  0999 V2000
    2.0822   -4.4367    1.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416   -3.2493    1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9581   -1.9086    1.5094 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3270   -1.5307    1.2412 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7259   -1.4251   -0.1130 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0564   -1.1043   -0.0900 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5126    0.0527   -0.8690 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2190   -0.1501   -2.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1552    0.6276   -2.9312 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0470    0.3162   -4.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4489    0.1925   -2.5687 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9446    2.0836   -2.6973 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2669    2.8556   -2.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0743    2.4186   -1.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0889    1.4025   -0.4170 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0302    1.9312    0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5084   -1.0623    1.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4917   -2.1510    1.8613 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0573   -3.4068    1.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7679   -1.8047    3.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321   -0.4558    3.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854   -0.7624    1.9487 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8875    0.3025    1.6822 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1893    1.6467    1.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9061    0.4346    2.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8207   -0.7183    2.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8278   -0.5572    0.9026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9433   -1.9607    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5187   -2.0329   -1.0404 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6589   -1.3953   -1.8970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8129   -1.1810   -0.9533 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6058   -1.8269    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3127    0.1953   -0.6945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1196    1.3303   -1.1766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2755    1.2022   -2.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2585    1.8154   -0.3801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2640    0.8836   -0.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5236    0.7078    1.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9303    3.0459   -0.9774 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0557    3.5059   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7087    2.7312   -2.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0915    1.5784   -2.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0257    3.7587   -3.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9367    0.2392    0.6453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280    0.0422    0.5615 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -0.9969    0.9683 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226   -5.2220    2.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6930   -4.2408    2.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928   -4.9598    0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3466   -3.3061    1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3458   -3.3704    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069   -0.4149    1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6040   -2.0043   -0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6445    0.0436   -0.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0066   -0.7537   -4.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9948    0.7067   -4.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2331    0.9003   -4.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9766    0.8729   -2.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4065    2.4915   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0259    3.9307   -2.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9355    2.4364   -3.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7514    2.8536   -1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136    2.5709   -1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4151    3.4149   -1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0895    1.3307    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4674    2.2050    1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5227    2.8874    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8620    1.2284    0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5285   -1.3994    1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971   -0.1591    1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985   -2.1575    2.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1594   -3.3096    1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9698   -4.2980    1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6765   -3.6465    0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7110   -1.7811    3.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0388   -2.5481    3.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5072   -0.4405    4.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.3794    2.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4574   -1.6643    2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9809    2.4099    1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3169    1.8399    2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5255    1.5737    0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755    0.3461    3.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5057    1.3597    2.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4383   -1.7021    2.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8443   -0.5688    2.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4985   -2.6315    1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259   -2.4080    0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7402   -3.0745   -1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436   -2.0477   -2.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3182   -1.3414   -1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4176   -2.9447    0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7223   -1.7730   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3058   -1.5643    1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3115    0.2861   -1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3569    2.2386   -1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8214    0.2986   -2.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1973    1.0451   -3.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5572    2.1381   -3.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9280    2.1698    0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3257   -0.0586    1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8006    1.6222    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5564    0.3818    1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2867    3.9022   -1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5076    4.4379   -0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8746    2.7824    0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6379    3.8277    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8731    3.6950   -3.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  1
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
  6 17  1  0
 17 18  1  0
 18 19  1  0
  3 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 41 43  1  0
 33 44  1  0
 27 45  1  6
 22 46  1  0
 46  3  1  0
 18  4  1  0
 45 23  1  0
 15  7  1  0
 44 27  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  2 51  1  0
  4 52  1  1
  6 53  1  6
  7 54  1  6
 10 55  1  0
 10 56  1  0
 10 57  1  0
 11 58  1  0
 12 59  1  6
 13 60  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  0
 14 64  1  0
 15 65  1  1
 16 66  1  0
 16 67  1  0
 16 68  1  0
 17 69  1  0
 17 70  1  0
 18 71  1  1
 19 72  1  0
 19 73  1  0
 19 74  1  0
 20 75  1  0
 20 76  1  0
 21 77  1  0
 21 78  1  0
 22 79  1  1
 24 80  1  0
 24 81  1  0
 24 82  1  0
 25 83  1  0
 25 84  1  0
 26 85  1  0
 26 86  1  0
 28 87  1  0
 28 88  1  0
 29 89  1  6
 30 90  1  0
 31 91  1  6
 32 92  1  0
 32 93  1  0
 32 94  1  0
 33 95  1  6
 34 96  1  6
 35 97  1  0
 35 98  1  0
 35 99  1  0
 36100  1  1
 38101  1  0
 38102  1  0
 38103  1  0
 39104  1  6
 40105  1  0
 40106  1  0
 40107  1  0
 43108  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       2.082  -4.437   1.760  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.442  -3.249   1.135  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.958  -1.909   1.509  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.327  -1.531   1.241  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.726  -1.425  -0.113  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.056  -1.104  -0.090  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.513   0.053  -0.869  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.219  -0.150  -2.227  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.155   0.628  -2.931  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.047   0.316  -4.426  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.449   0.193  -2.569  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.945   2.084  -2.697  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.267   2.856  -2.681  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.074   2.419  -1.527  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.089   1.403  -0.417  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.030   1.931   0.667  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.508  -1.062   1.377  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.492  -2.151   1.861  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.057  -3.407   1.258  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.768  -1.805   3.042  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.032  -0.456   3.123  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.085  -0.762   1.949  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.888   0.303   1.682  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.189   1.647   1.566  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.906   0.435   2.791  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.821  -0.718   2.434  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.828  -0.557   0.903  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.943  -1.961   0.363  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.519  -2.033  -1.040  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.659  -1.395  -1.897  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.813  -1.181  -0.953  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.606  -1.827   0.130  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.313   0.195  -0.695  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.120   1.330  -1.177  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.276   1.202  -2.664  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.258   1.815  -0.380  0.00  0.00           C+0
HETATM   37  O   UNK     0      -7.264   0.884  -0.125  0.00  0.00           O+0
HETATM   38  C   UNK     0      -7.524   0.708   1.229  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.930   3.046  -0.977  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.056   3.506  -0.008  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.709   2.731  -2.214  0.00  0.00           C+0
HETATM   42  O   UNK     0      -8.091   1.578  -2.493  0.00  0.00           O+0
HETATM   43  O   UNK     0      -8.026   3.759  -3.087  0.00  0.00           O+0
HETATM   44  O   UNK     0      -3.937   0.239   0.645  0.00  0.00           O+0
HETATM   45  O   UNK     0      -1.628   0.042   0.562  0.00  0.00           O+0
HETATM   46  O   UNK     0       1.013  -0.997   0.968  0.00  0.00           O+0
HETATM   47  H   UNK     0       1.323  -5.222   2.062  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.693  -4.241   2.634  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.693  -4.960   0.997  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.347  -3.306   1.431  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.346  -3.370   0.007  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.407  -0.415   1.536  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.604  -2.004  -0.505  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.644   0.044  -0.824  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.007  -0.754  -4.628  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.995   0.707  -4.871  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.233   0.900  -4.903  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.977   0.873  -2.127  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.407   2.491  -3.606  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.026   3.931  -2.910  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.936   2.436  -3.435  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.751   2.854  -1.708  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.014   2.571  -1.834  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.415   3.415  -1.143  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.090   1.331   0.043  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.467   2.205   1.595  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.523   2.887   0.350  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.862   1.228   0.865  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.529  -1.399   1.520  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.197  -0.159   1.891  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.598  -2.158   2.935  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.159  -3.310   1.162  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.970  -4.298   1.953  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.676  -3.647   0.262  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.711  -1.781   3.579  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.039  -2.548   3.407  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.507  -0.441   4.073  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.690   0.379   2.906  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.457  -1.664   2.296  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.981   2.410   1.396  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.317   1.840   2.534  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.526   1.574   0.739  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.476   0.346   3.792  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.506   1.360   2.681  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.438  -1.702   2.728  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.844  -0.569   2.855  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.498  -2.632   1.068  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.926  -2.408   0.275  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.740  -3.075  -1.260  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.044  -2.048  -2.310  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.318  -1.341  -1.911  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.418  -2.945   0.069  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.722  -1.773  -0.034  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.306  -1.564   1.152  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.312   0.286  -1.239  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.357   2.239  -1.119  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.821   0.299  -2.999  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.197   1.045  -3.041  0.00  0.00           H+0
HETATM   99  H   UNK     0      -5.557   2.138  -3.185  0.00  0.00           H+0
HETATM  100  H   UNK     0      -5.928   2.170   0.636  0.00  0.00           H+0
HETATM  101  H   UNK     0      -8.326  -0.059   1.327  0.00  0.00           H+0
HETATM  102  H   UNK     0      -7.801   1.622   1.768  0.00  0.00           H+0
HETATM  103  H   UNK     0      -6.556   0.382   1.708  0.00  0.00           H+0
HETATM  104  H   UNK     0      -6.287   3.902  -1.123  0.00  0.00           H+0
HETATM  105  H   UNK     0      -8.508   4.438  -0.463  0.00  0.00           H+0
HETATM  106  H   UNK     0      -8.875   2.782   0.010  0.00  0.00           H+0
HETATM  107  H   UNK     0      -7.638   3.828   0.941  0.00  0.00           H+0
HETATM  108  H   UNK     0      -8.873   3.695  -3.667  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3   50   51                                             
CONECT    3    2    4   20   46                                             
CONECT    4    3    5   18   52                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   17   53                                             
CONECT    7    6    8   15   54                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9   55   56   57                                             
CONECT   11    9   58                                                       
CONECT   12    9   13   14   59                                             
CONECT   13   12   60   61   62                                             
CONECT   14   12   15   63   64                                             
CONECT   15   14   16    7   65                                             
CONECT   16   15   66   67   68                                             
CONECT   17    6   18   69   70                                             
CONECT   18   17   19    4   71                                             
CONECT   19   18   72   73   74                                             
CONECT   20    3   21   75   76                                             
CONECT   21   20   22   77   78                                             
CONECT   22   21   23   46   79                                             
CONECT   23   22   24   25   45                                             
CONECT   24   23   80   81   82                                             
CONECT   25   23   26   83   84                                             
CONECT   26   25   27   85   86                                             
CONECT   27   26   28   45   44                                             
CONECT   28   27   29   87   88                                             
CONECT   29   28   30   31   89                                             
CONECT   30   29   90                                                       
CONECT   31   29   32   33   91                                             
CONECT   32   31   92   93   94                                             
CONECT   33   31   34   44   95                                             
CONECT   34   33   35   36   96                                             
CONECT   35   34   97   98   99                                             
CONECT   36   34   37   39  100                                             
CONECT   37   36   38                                                       
CONECT   38   37  101  102  103                                             
CONECT   39   36   40   41  104                                             
CONECT   40   39  105  106  107                                             
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41  108                                                       
CONECT   44   33   27                                                       
CONECT   45   27   23                                                       
CONECT   46   22    3                                                       
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    2                                                            
CONECT   51    2                                                            
CONECT   52    4                                                            
CONECT   53    6                                                            
CONECT   54    7                                                            
CONECT   55   10                                                            
CONECT   56   10                                                            
CONECT   57   10                                                            
CONECT   58   11                                                            
CONECT   59   12                                                            
CONECT   60   13                                                            
CONECT   61   13                                                            
CONECT   62   13                                                            
CONECT   63   14                                                            
CONECT   64   14                                                            
CONECT   65   15                                                            
CONECT   66   16                                                            
CONECT   67   16                                                            
CONECT   68   16                                                            
CONECT   69   17                                                            
CONECT   70   17                                                            
CONECT   71   18                                                            
CONECT   72   19                                                            
CONECT   73   19                                                            
CONECT   74   19                                                            
CONECT   75   20                                                            
CONECT   76   20                                                            
CONECT   77   21                                                            
CONECT   78   21                                                            
CONECT   79   22                                                            
CONECT   80   24                                                            
CONECT   81   24                                                            
CONECT   82   24                                                            
CONECT   83   25                                                            
CONECT   84   25                                                            
CONECT   85   26                                                            
CONECT   86   26                                                            
CONECT   87   28                                                            
CONECT   88   28                                                            
CONECT   89   29                                                            
CONECT   90   30                                                            
CONECT   91   31                                                            
CONECT   92   32                                                            
CONECT   93   32                                                            
CONECT   94   32                                                            
CONECT   95   33                                                            
CONECT   96   34                                                            
CONECT   97   35                                                            
CONECT   98   35                                                            
CONECT   99   35                                                            
CONECT  100   36                                                            
CONECT  101   38                                                            
CONECT  102   38                                                            
CONECT  103   38                                                            
CONECT  104   39                                                            
CONECT  105   40                                                            
CONECT  106   40                                                            
CONECT  107   40                                                            
CONECT  108   43                                                            
MASTER        0    0    0    0    0    0    0    0  108    0  224    0
END

RDKit          3D

108112  0  0  0  0  0  0  0  0999 V2000
    2.0822   -4.4367    1.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416   -3.2493    1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9581   -1.9086    1.5094 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3270   -1.5307    1.2412 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7259   -1.4251   -0.1130 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0564   -1.1043   -0.0900 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5126    0.0527   -0.8690 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2190   -0.1501   -2.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1552    0.6276   -2.9312 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0470    0.3162   -4.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4489    0.1925   -2.5687 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9446    2.0836   -2.6973 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2669    2.8556   -2.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0743    2.4186   -1.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0889    1.4025   -0.4170 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0302    1.9312    0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5084   -1.0623    1.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4917   -2.1510    1.8613 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0573   -3.4068    1.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7679   -1.8047    3.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321   -0.4558    3.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854   -0.7624    1.9487 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8875    0.3025    1.6822 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1893    1.6467    1.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9061    0.4346    2.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8207   -0.7183    2.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8278   -0.5572    0.9026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9433   -1.9607    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5187   -2.0329   -1.0404 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6589   -1.3953   -1.8970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8129   -1.1810   -0.9533 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6058   -1.8269    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3127    0.1953   -0.6945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1196    1.3303   -1.1766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2755    1.2022   -2.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2585    1.8154   -0.3801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2640    0.8836   -0.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5236    0.7078    1.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9303    3.0459   -0.9774 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0557    3.5059   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7087    2.7312   -2.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0915    1.5784   -2.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0257    3.7587   -3.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9367    0.2392    0.6453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280    0.0422    0.5615 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -0.9969    0.9683 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226   -5.2220    2.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6930   -4.2408    2.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928   -4.9598    0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3466   -3.3061    1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3458   -3.3704    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069   -0.4149    1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6040   -2.0043   -0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6445    0.0436   -0.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0066   -0.7537   -4.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9948    0.7067   -4.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2331    0.9003   -4.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9766    0.8729   -2.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4065    2.4915   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0259    3.9307   -2.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9355    2.4364   -3.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7514    2.8536   -1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136    2.5709   -1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4151    3.4149   -1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0895    1.3307    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4674    2.2050    1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5227    2.8874    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8620    1.2284    0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5285   -1.3994    1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971   -0.1591    1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985   -2.1575    2.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1594   -3.3096    1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9698   -4.2980    1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6765   -3.6465    0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7110   -1.7811    3.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0388   -2.5481    3.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5072   -0.4405    4.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.3794    2.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4574   -1.6643    2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9809    2.4099    1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3169    1.8399    2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5255    1.5737    0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755    0.3461    3.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5057    1.3597    2.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4383   -1.7021    2.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8443   -0.5688    2.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4985   -2.6315    1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259   -2.4080    0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7402   -3.0745   -1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436   -2.0477   -2.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3182   -1.3414   -1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4176   -2.9447    0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7223   -1.7730   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3058   -1.5643    1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3115    0.2861   -1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3569    2.2386   -1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8214    0.2986   -2.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1973    1.0451   -3.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5572    2.1381   -3.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9280    2.1698    0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3257   -0.0586    1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8006    1.6222    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5564    0.3818    1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2867    3.9022   -1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5076    4.4379   -0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8746    2.7824    0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6379    3.8277    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8731    3.6950   -3.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  1
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
  6 17  1  0
 17 18  1  0
 18 19  1  0
  3 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 41 43  1  0
 33 44  1  0
 27 45  1  6
 22 46  1  0
 46  3  1  0
 18  4  1  0
 45 23  1  0
 15  7  1  0
 44 27  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  2 51  1  0
  4 52  1  1
  6 53  1  6
  7 54  1  6
 10 55  1  0
 10 56  1  0
 10 57  1  0
 11 58  1  0
 12 59  1  6
 13 60  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  0
 14 64  1  0
 15 65  1  1
 16 66  1  0
 16 67  1  0
 16 68  1  0
 17 69  1  0
 17 70  1  0
 18 71  1  1
 19 72  1  0
 19 73  1  0
 19 74  1  0
 20 75  1  0
 20 76  1  0
 21 77  1  0
 21 78  1  0
 22 79  1  1
 24 80  1  0
 24 81  1  0
 24 82  1  0
 25 83  1  0
 25 84  1  0
 26 85  1  0
 26 86  1  0
 28 87  1  0
 28 88  1  0
 29 89  1  6
 30 90  1  0
 31 91  1  6
 32 92  1  0
 32 93  1  0
 32 94  1  0
 33 95  1  6
 34 96  1  6
 35 97  1  0
 35 98  1  0
 35 99  1  0
 36100  1  1
 38101  1  0
 38102  1  0
 38103  1  0
 39104  1  6
 40105  1  0
 40106  1  0
 40107  1  0
 43108  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,3S,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,2'r,3's,5S,5'r)-2-Ethyl-5'-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-3'-methyl-[2,2'-bioxolane]-5-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoate	Generator

Chemical Formula

C₃₆H₆₂O₁₀

Average Mass

654.8820 Da

Monoisotopic Mass

654.43430 Da

IUPAC Name

(2S,3S,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,2'R,3'S,5S,5'R)-2-ethyl-5'-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-3'-methyl-[2,2'-bioxolane]-5-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@]1(CC[C@H](O1)[C@]1(C)CC[C@]2(C[C@H](O)[C@@H](C)[C@H](O2)[C@@H](C)[C@H](OC)[C@H](C)C(O)=O)O1)[C@@H]1O[C@H](C[C@@H]1C)[C@H]1O[C@](C)(O)[C@H](C)C[C@@H]1C

InChI Identifier

InChI=1S/C36H62O10/c1-11-35(31-20(3)17-26(42-31)28-19(2)16-21(4)34(9,40)44-28)13-12-27(43-35)33(8)14-15-36(46-33)18-25(37)22(5)30(45-36)23(6)29(41-10)24(7)32(38)39/h19-31,37,40H,11-18H2,1-10H3,(H,38,39)/t19-,20-,21+,22+,23-,24-,25-,26+,27-,28-,29-,30-,31+,33-,34-,35+,36+/m0/s1

InChI Key

GORGDRGXUKJXOM-OQKBIKENSA-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	NPAtlas	2753815
Streptomyces cinnamonensis	LOTUS Database	35616633
Streptomyces cinnamonensis A3823.5	Bacteria	KNApSAcK

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	3.56	ALOGPS
logP	5.52	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.24	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	133.14 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	171 m³·mol⁻¹	ChemAxon
Polarizability	73.88 Å³	ChemAxon
Number of Rings	5	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

NPA020724

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00017693

Chemspider ID

78442950

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588944

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ashworth DM, Holmes DS, Robinson JA, Oikawa H, Cane DE: Selection of a specifically blocked mutant of Streptomyces cinnamonensis: isolation and synthesis of 26-deoxymonensin A. J Antibiot (Tokyo). 1989 Jul;42(7):1088-99. doi: 10.7164/antibiotics.42.1088. [PubMed:2753815 ]

Showing NP-Card for 26-deoxymonensin A (NP0015646)

MOL for NP0015646 (26-deoxymonensin A)

3D MOL for NP0015646 (26-deoxymonensin A)

3D SDF for NP0015646 (26-deoxymonensin A)

3D-SDF for NP0015646 (26-deoxymonensin A)

PDB for NP0015646 (26-deoxymonensin A)

3D PDB for NP0015646 (26-deoxymonensin A)

SMILES for NP0015646 (26-deoxymonensin A)

INCHI for NP0015646 (26-deoxymonensin A)

Structure for NP0015646 (26-deoxymonensin A)

3D Structure for NP0015646 (26-deoxymonensin A)