NP-MRD: Showing NP-Card for GEX1Q4 (NP0004477)

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Record Information

Version

1.0

Created at

2020-12-09 01:57:31 UTC

Updated at

2021-07-15 16:49:17 UTC

NP-MRD ID

NP0004477

Secondary Accession Numbers

None

Natural Product Identification

Common Name

GEX1Q4

Provided By

NPAtlas

Description

2-[(2R,5S,6S)-6-[(2E,4E,6S)-1-hydroxy-6-{[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]methyl}hepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. GEX1Q4 is found in Streptomyces and Streptomyces sp. GEX1 (FERM BP-5347). It was first documented in 2002 (PMID: 12523818). Based on a literature review very few articles have been published on 2-[(2R,5S,6S)-6-[(2E,4E,6S)-1-hydroxy-6-{[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]methyl}hepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118063D          

 74 75  0  0  0  0            999 V2000
    7.0751    1.6313   -1.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7395    0.8107   -0.1796 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2567   -0.4335   -0.4258 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4035   -1.4781   -0.1695 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4132   -1.3009   -1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8596   -1.4142    1.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0617   -0.8741    0.3404 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4896   -0.7969    1.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7528   -0.2433    0.1914 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5760    1.1006    0.4302 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633    0.5064   -0.7928 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6187    1.1648   -2.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5232    0.5287   -0.8197 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8597    1.1061    0.3702 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1118    0.4570    1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165    1.0300    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564    0.4409    0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895    0.3725    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7836   -0.1924    1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4136   -0.8304    2.6598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7579   -2.2077    2.6637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2137   -0.1570    0.9345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2803    0.6578   -0.1751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5229    0.6566   -0.7577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6099    1.7492   -1.8098 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3742    3.0521   -1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1457    3.1258    0.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3983    4.2245   -1.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6561   -0.7069   -1.4485 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6976   -1.7327   -0.3682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7518   -1.5346    0.7624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5135   -1.9442    2.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4380    2.5952   -0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0063    1.3037   -1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3005    1.9681   -1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1017   -0.5674   -1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8936   -2.4529   -0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9584   -2.2666   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9290   -1.0384   -2.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2387   -0.5964   -0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8498   -1.4165    1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9370   -2.0152    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8381   -1.7501    2.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2118    0.0460    1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5891   -0.5194    2.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9885   -0.8997    0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3366    0.5205   -2.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8163    1.3384   -2.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    2.2111   -1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1335    1.0660   -1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539   -0.5213   -0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1155    2.2202    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021    0.7047    2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072    0.9520    2.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266   -0.5850    1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0260    1.4642   -0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149   -0.0209    1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1898    0.8464   -0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3682   -0.7938    2.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9883   -0.4163    3.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740   -2.6981    2.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7725    0.3272    1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3299    0.7597   -0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6383    1.7374   -2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9238    1.5432   -2.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5997    4.6173   -2.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8023   -0.8244   -2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6131   -0.6753   -1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5305   -2.7319   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7696   -1.8034   -0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9229   -2.2862    0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3529   -3.0078    2.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3148   -1.2388    2.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6272   -1.8642    1.8557 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  1  0  0  0  0
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 11  9  1  0  0  0  0
 31 22  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  3 36  1  6  0  0  0
  4 37  1  6  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7 42  1  6  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  9 46  1  1  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 52  1  1  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 16 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  1  0  0  0
 24 63  1  1  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 71  1  6  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
M  END

     RDKit          3D

 74 75  0  0  0  0  0  0  0  0999 V2000
    7.0751    1.6313   -1.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7395    0.8107   -0.1796 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2567   -0.4335   -0.4258 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4035   -1.4781   -0.1695 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4132   -1.3009   -1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8596   -1.4142    1.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0617   -0.8741    0.3404 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4896   -0.7969    1.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7528   -0.2433    0.1914 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5760    1.1006    0.4302 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633    0.5064   -0.7928 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6187    1.1648   -2.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5232    0.5287   -0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597    1.1061    0.3702 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1118    0.4570    1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165    1.0300    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564    0.4409    0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895    0.3725    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7836   -0.1924    1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4136   -0.8304    2.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7579   -2.2077    2.6637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2137   -0.1570    0.9345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2803    0.6578   -0.1751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5229    0.6566   -0.7577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6099    1.7492   -1.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3742    3.0521   -1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1457    3.1258    0.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3983    4.2245   -1.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6561   -0.7069   -1.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6976   -1.7327   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7518   -1.5346    0.7624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5135   -1.9442    2.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4380    2.5952   -0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0063    1.3037   -1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3005    1.9681   -1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1017   -0.5674   -1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8936   -2.4529   -0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9584   -2.2666   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9290   -1.0384   -2.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2387   -0.5964   -0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8498   -1.4165    1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9370   -2.0152    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8381   -1.7501    2.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2118    0.0460    1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5891   -0.5194    2.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9885   -0.8997    0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3366    0.5205   -2.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8163    1.3384   -2.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    2.2111   -1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1335    1.0660   -1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539   -0.5213   -0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1155    2.2202    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021    0.7047    2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072    0.9520    2.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266   -0.5850    1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1149   -0.0209    1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1898    0.8464   -0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3682   -0.7938    2.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9883   -0.4163    3.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740   -2.6981    2.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7725    0.3272    1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3299    0.7597   -0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6383    1.7374   -2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9238    1.5432   -2.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5997    4.6173   -2.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8023   -0.8244   -2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6131   -0.6753   -1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5305   -2.7319   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7696   -1.8034   -0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9229   -2.2862    0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3529   -3.0078    2.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3148   -1.2388    2.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6272   -1.8642    1.8557 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  1  0
  4  6  1  0
  3  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 24 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11  9  1  0
 31 22  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  6
  4 37  1  6
  5 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  6
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  1
 12 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  1
 15 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 22 62  1  1
 24 63  1  1
 25 64  1  0
 25 65  1  0
 28 66  1  0
 29 67  1  0
 29 68  1  0
 30 69  1  0
 30 70  1  0
 31 71  1  6
 32 72  1  0
 32 73  1  0
 32 74  1  0
M  END


  Mrv1652306242118063D          

 74 75  0  0  0  0            999 V2000
    7.0751    1.6313   -1.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7395    0.8107   -0.1796 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2567   -0.4335   -0.4258 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4035   -1.4781   -0.1695 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4132   -1.3009   -1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8596   -1.4142    1.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0617   -0.8741    0.3404 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4896   -0.7969    1.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7528   -0.2433    0.1914 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5760    1.1006    0.4302 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633    0.5064   -0.7928 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6187    1.1648   -2.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5232    0.5287   -0.8197 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8597    1.1061    0.3702 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1118    0.4570    1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165    1.0300    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564    0.4409    0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895    0.3725    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7836   -0.1924    1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4136   -0.8304    2.6598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7579   -2.2077    2.6637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2137   -0.1570    0.9345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2803    0.6578   -0.1751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5229    0.6566   -0.7577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6099    1.7492   -1.8098 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3742    3.0521   -1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1457    3.1258    0.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3983    4.2245   -1.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6561   -0.7069   -1.4485 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6976   -1.7327   -0.3682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7518   -1.5346    0.7624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5135   -1.9442    2.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4380    2.5952   -0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0063    1.3037   -1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3005    1.9681   -1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1017   -0.5674   -1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8936   -2.4529   -0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9584   -2.2666   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9290   -1.0384   -2.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2387   -0.5964   -0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8498   -1.4165    1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9370   -2.0152    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8381   -1.7501    2.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2118    0.0460    1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5891   -0.5194    2.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9885   -0.8997    0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3366    0.5205   -2.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8163    1.3384   -2.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    2.2111   -1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1335    1.0660   -1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539   -0.5213   -0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1155    2.2202    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021    0.7047    2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072    0.9520    2.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266   -0.5850    1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0260    1.4642   -0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149   -0.0209    1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1898    0.8464   -0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3682   -0.7938    2.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9883   -0.4163    3.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740   -2.6981    2.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7725    0.3272    1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3299    0.7597   -0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6383    1.7374   -2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9238    1.5432   -2.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5997    4.6173   -2.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8023   -0.8244   -2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6131   -0.6753   -1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5305   -2.7319   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7696   -1.8034   -0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9229   -2.2862    0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3529   -3.0078    2.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3148   -1.2388    2.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6272   -1.8642    1.8557 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  1  0  0  0  0
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 11  9  1  0  0  0  0
 31 22  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  3 36  1  6  0  0  0
  4 37  1  6  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7 42  1  6  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  9 46  1  1  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 52  1  1  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 16 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  1  0  0  0
 24 63  1  1  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 71  1  6  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004477

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@]1([H])O[C@]([H])(C(=C(/[H])\C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]2(O[C@]2([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H42O7/c1-15(13-25(5)24(32-25)17(3)23(30-6)18(4)27)8-7-9-19(14-26)22-16(2)10-11-20(31-22)12-21(28)29/h7-9,15-18,20,22-24,26-27H,10-14H2,1-6H3,(H,28,29)/b8-7+,19-9+/t15-,16+,17-,18-,20-,22+,23-,24-,25-/m1/s1

> <INCHI_KEY>
RTVDEACIRKOYGE-IJSUSIQISA-N

> <FORMULA>
C25H42O7

> <MOLECULAR_WEIGHT>
454.604

> <EXACT_MASS>
454.293053692

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
52.18592396531564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2R,5S,6S)-6-[(2E,4E,6S)-1-hydroxy-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
2.6718472349999995

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.392566968706628

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.493045419609035

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7671637231555

> <JCHEM_POLAR_SURFACE_AREA>
108.75000000000001

> <JCHEM_REFRACTIVITY>
124.10869999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,5S,6S)-6-[(2E,4E,6S)-1-hydroxy-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 75  0  0  0  0  0  0  0  0999 V2000
    7.0751    1.6313   -1.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7395    0.8107   -0.1796 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2567   -0.4335   -0.4258 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4035   -1.4781   -0.1695 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4132   -1.3009   -1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8596   -1.4142    1.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0617   -0.8741    0.3404 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4896   -0.7969    1.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7528   -0.2433    0.1914 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5760    1.1006    0.4302 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633    0.5064   -0.7928 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6187    1.1648   -2.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5232    0.5287   -0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597    1.1061    0.3702 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1118    0.4570    1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165    1.0300    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564    0.4409    0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895    0.3725    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7836   -0.1924    1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4136   -0.8304    2.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7579   -2.2077    2.6637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2137   -0.1570    0.9345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2803    0.6578   -0.1751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5229    0.6566   -0.7577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6099    1.7492   -1.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3742    3.0521   -1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1457    3.1258    0.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3983    4.2245   -1.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6561   -0.7069   -1.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6976   -1.7327   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7518   -1.5346    0.7624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5135   -1.9442    2.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4380    2.5952   -0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0063    1.3037   -1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3005    1.9681   -1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1017   -0.5674   -1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8936   -2.4529   -0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9584   -2.2666   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9290   -1.0384   -2.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2387   -0.5964   -0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8498   -1.4165    1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9370   -2.0152    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8381   -1.7501    2.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2118    0.0460    1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5891   -0.5194    2.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9885   -0.8997    0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3366    0.5205   -2.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8163    1.3384   -2.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    2.2111   -1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1335    1.0660   -1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539   -0.5213   -0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1155    2.2202    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021    0.7047    2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072    0.9520    2.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266   -0.5850    1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0260    1.4642   -0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149   -0.0209    1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1898    0.8464   -0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3682   -0.7938    2.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9883   -0.4163    3.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740   -2.6981    2.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7725    0.3272    1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3299    0.7597   -0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6383    1.7374   -2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9238    1.5432   -2.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5997    4.6173   -2.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8023   -0.8244   -2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6131   -0.6753   -1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5305   -2.7319   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7696   -1.8034   -0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9229   -2.2862    0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3529   -3.0078    2.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3148   -1.2388    2.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6272   -1.8642    1.8557 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  1  0
  4  6  1  0
  3  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 24 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11  9  1  0
 31 22  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  6
  4 37  1  6
  5 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  6
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  1
 12 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  1
 15 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 22 62  1  1
 24 63  1  1
 25 64  1  0
 25 65  1  0
 28 66  1  0
 29 67  1  0
 29 68  1  0
 30 69  1  0
 30 70  1  0
 31 71  1  6
 32 72  1  0
 32 73  1  0
 32 74  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       7.075   1.631  -1.198  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.739   0.811  -0.180  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.257  -0.434  -0.426  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.404  -1.478  -0.170  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.413  -1.301  -1.247  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.860  -1.414   1.115  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.062  -0.874   0.340  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.490  -0.797   1.827  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.753  -0.243   0.191  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.576   1.101   0.430  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.063   0.506  -0.793  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.619   1.165  -2.030  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.523   0.529  -0.820  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.860   1.106   0.370  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.112   0.457   1.694  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.617   1.030   0.086  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.456   0.441   0.913  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.890   0.373   0.630  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.784  -0.192   1.399  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.414  -0.830   2.660  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.758  -2.208   2.664  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.214  -0.157   0.935  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.280   0.658  -0.175  0.00  0.00           O+0
HETATM   24  C   UNK     0      -6.523   0.657  -0.758  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.610   1.749  -1.810  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.374   3.052  -1.174  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.146   3.126   0.059  0.00  0.00           O+0
HETATM   28  O   UNK     0      -6.398   4.224  -1.916  0.00  0.00           O+0
HETATM   29  C   UNK     0      -6.656  -0.707  -1.448  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.698  -1.733  -0.368  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.752  -1.535   0.762  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.513  -1.944   2.035  0.00  0.00           C+0
HETATM   33  H   UNK     0       7.438   2.595  -0.709  0.00  0.00           H+0
HETATM   34  H   UNK     0       8.006   1.304  -1.752  0.00  0.00           H+0
HETATM   35  H   UNK     0       6.301   1.968  -1.891  0.00  0.00           H+0
HETATM   36  H   UNK     0       6.102  -0.567  -1.507  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.894  -2.453  -0.316  0.00  0.00           H+0
HETATM   38  H   UNK     0       8.958  -2.267  -1.475  0.00  0.00           H+0
HETATM   39  H   UNK     0       7.929  -1.038  -2.209  0.00  0.00           H+0
HETATM   40  H   UNK     0       9.239  -0.596  -0.991  0.00  0.00           H+0
HETATM   41  H   UNK     0       8.850  -1.417   1.192  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.937  -2.015   0.211  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.838  -1.750   2.215  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.212   0.046   1.968  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.589  -0.519   2.410  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.989  -0.900   0.822  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.337   0.521  -2.514  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.816   1.338  -2.818  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.964   2.211  -1.818  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.133   1.066  -1.710  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.154  -0.521  -0.949  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.115   2.220   0.436  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.102   0.705   2.147  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.407   0.952   2.457  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.827  -0.585   1.702  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.026   1.464  -0.819  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.115  -0.021   1.820  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.190   0.846  -0.315  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.368  -0.794   2.951  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.988  -0.416   3.526  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.974  -2.698   2.312  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.773   0.327   1.790  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.330   0.760  -0.012  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.638   1.737  -2.264  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.924   1.543  -2.656  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.600   4.617  -2.380  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.802  -0.824  -2.154  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.613  -0.675  -1.990  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.531  -2.732  -0.858  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.770  -1.803  -0.016  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.923  -2.286   0.640  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.353  -3.008   2.282  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.315  -1.239   2.851  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.627  -1.864   1.856  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    7   36                                             
CONECT    4    3    5    6   37                                             
CONECT    5    4   38   39   40                                             
CONECT    6    4   41                                                       
CONECT    7    3    8    9   42                                             
CONECT    8    7   43   44   45                                             
CONECT    9    7   10   11   46                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   13    9                                             
CONECT   12   11   47   48   49                                             
CONECT   13   11   14   50   51                                             
CONECT   14   13   15   16   52                                             
CONECT   15   14   53   54   55                                             
CONECT   16   14   17   56                                                  
CONECT   17   16   18   57                                                  
CONECT   18   17   19   58                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   21   59   60                                             
CONECT   21   20   61                                                       
CONECT   22   19   23   31   62                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   29   63                                             
CONECT   25   24   26   64   65                                             
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   66                                                       
CONECT   29   24   30   67   68                                             
CONECT   30   29   31   69   70                                             
CONECT   31   30   32   22   71                                             
CONECT   32   31   72   73   74                                             
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    5                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47   12                                                            
CONECT   48   12                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   28                                                            
CONECT   67   29                                                            
CONECT   68   29                                                            
CONECT   69   30                                                            
CONECT   70   30                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  150    0
END

RDKit          3D

74 75  0  0  0  0  0  0  0  0999 V2000
    7.0751    1.6313   -1.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7395    0.8107   -0.1796 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2567   -0.4335   -0.4258 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4035   -1.4781   -0.1695 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4132   -1.3009   -1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8596   -1.4142    1.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0617   -0.8741    0.3404 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4896   -0.7969    1.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7528   -0.2433    0.1914 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5760    1.1006    0.4302 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633    0.5064   -0.7928 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6187    1.1648   -2.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5232    0.5287   -0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597    1.1061    0.3702 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1118    0.4570    1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165    1.0300    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564    0.4409    0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7836   -0.1924    1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4136   -0.8304    2.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2803    0.6578   -0.1751 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6099    1.7492   -1.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3742    3.0521   -1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1457    3.1258    0.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3983    4.2245   -1.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6561   -0.7069   -1.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6976   -1.7327   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7518   -1.5346    0.7624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5135   -1.9442    2.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4380    2.5952   -0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0063    1.3037   -1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3005    1.9681   -1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1017   -0.5674   -1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8936   -2.4529   -0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9584   -2.2666   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9290   -1.0384   -2.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2387   -0.5964   -0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8498   -1.4165    1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9370   -2.0152    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8381   -1.7501    2.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2118    0.0460    1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5891   -0.5194    2.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9885   -0.8997    0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3366    0.5205   -2.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8163    1.3384   -2.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    2.2111   -1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1335    1.0660   -1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539   -0.5213   -0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1155    2.2202    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021    0.7047    2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072    0.9520    2.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266   -0.5850    1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0260    1.4642   -0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149   -0.0209    1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1898    0.8464   -0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3682   -0.7938    2.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9883   -0.4163    3.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740   -2.6981    2.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7725    0.3272    1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3299    0.7597   -0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6383    1.7374   -2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9238    1.5432   -2.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5997    4.6173   -2.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8023   -0.8244   -2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6131   -0.6753   -1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5305   -2.7319   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7696   -1.8034   -0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9229   -2.2862    0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3529   -3.0078    2.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3148   -1.2388    2.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6272   -1.8642    1.8557 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  1  0
  4  6  1  0
  3  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 24 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11  9  1  0
 31 22  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  6
  4 37  1  6
  5 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  6
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  1
 12 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  1
 15 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 22 62  1  1
 24 63  1  1
 25 64  1  0
 25 65  1  0
 28 66  1  0
 29 67  1  0
 29 68  1  0
 30 69  1  0
 30 70  1  0
 31 71  1  6
 32 72  1  0
 32 73  1  0
 32 74  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-[(2R,5S,6S)-6-[(2E,4E,6S)-1-Hydroxy-6-{[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]methyl}hepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetate	Generator

Chemical Formula

C₂₅H₄₂O₇

Average Mass

454.6040 Da

Monoisotopic Mass

454.29305 Da

IUPAC Name

2-[(2R,5S,6S)-6-[(2E,4E,6S)-1-hydroxy-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid

Traditional Name

[(2R,5S,6S)-6-[(2E,4E,6S)-1-hydroxy-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid

CAS Registry Number

Not Available

SMILES

CO[C@@H]([C@@H](C)O)[C@@H](C)[C@H]1O[C@]1(C)C[C@H](C)\C=C\C=C(/CO)[C@H]1O[C@@H](CC(O)=O)CC[C@@H]1C

InChI Identifier

InChI=1S/C25H42O7/c1-15(13-25(5)24(32-25)17(3)23(30-6)18(4)27)8-7-9-19(14-26)22-16(2)10-11-20(31-22)12-21(28)29/h7-9,15-18,20,22-24,26-27H,10-14H2,1-6H3,(H,28,29)/b8-7+,19-9+/t15-,16+,17-,18-,20-,22+,23-,24-,25-/m1/s1

InChI Key

RTVDEACIRKOYGE-IJSUSIQISA-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	12523818
Streptomyces sp. GEX1 (FERM BP-5347)	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
Fatty alcohol
Oxane
Fatty acyl
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxygen compound
Primary alcohol
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

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	3.16	ALOGPS
logP	2.67	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.49	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	108.75 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	124.11 m³·mol⁻¹	ChemAxon
Polarizability	52.19 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA012886

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437805

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586671

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sakai Y, Yoshida T, Ochiai K, Uosaki Y, Saitoh Y, Tanaka F, Akiyama T, Akinaga S, Mizukami T: GEX1 compounds, novel antitumor antibiotics related to herboxidiene, produced by Streptomyces sp. I. Taxonomy, production, isolation, physicochemical properties and biological activities. J Antibiot (Tokyo). 2002 Oct;55(10):855-62. doi: 10.7164/antibiotics.55.855. [PubMed:12523818 ]

Showing NP-Card for GEX1Q4 (NP0004477)

MOL for NP0004477 (GEX1Q4)

3D MOL for NP0004477 (GEX1Q4)

3D SDF for NP0004477 (GEX1Q4)

3D-SDF for NP0004477 (GEX1Q4)

PDB for NP0004477 (GEX1Q4)

3D PDB for NP0004477 (GEX1Q4)

SMILES for NP0004477 (GEX1Q4)

INCHI for NP0004477 (GEX1Q4)

Structure for NP0004477 (GEX1Q4)

3D Structure for NP0004477 (GEX1Q4)