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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:53:22 UTC

Update Date

2022-03-07 02:53:34 UTC

HMDB ID

HMDB0033034

Secondary Accession Numbers

HMDB33034

Metabolite Identification

Common Name

Antibiotic GR 95647X

Description

Antibiotic GR 95647X belongs to the class of organic compounds known as acylphloroglucinols and derivatives. These are phloroglucinol derivatives characterized by the presence of a COR group. Based on a literature review very few articles have been published on Antibiotic GR 95647X.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241215072D          

 32 35  0  0  0  0            999 V2000
   -2.9579    0.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579    0.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2430   -0.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5294    0.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5294    0.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2430    1.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8146   -0.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0998    0.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149   -0.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264    0.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889    0.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0681    0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0447    0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5255    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1866    1.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3670    1.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615   -0.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9826   -0.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6743    0.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281    2.3154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8146   -1.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5308   -1.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2430    2.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6728    1.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6743   -0.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6743   -1.2299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171    2.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2430   -1.2299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0998   -0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132    1.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5308   -2.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3573   -1.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  2  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 30  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 27  2  0  0  0  0
 25 26  2  0  0  0  0
M  END

HMDB0033034
     RDKit          3D
Antibiotic GR 95647X
 68 71  0  0  0  0  0  0  0  0999 V2000
    2.3177   -3.2650    0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8021   -2.6167   -0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2453   -3.8034   -1.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6427   -1.8977   -1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569   -0.8368   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2155    0.1149    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450    0.6849    1.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871    0.1649    2.4178 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261    1.6479    1.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1467    2.2206    3.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3731    1.8907    4.1816 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0884    2.1303    0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9324    3.0990    1.4582 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0774    1.5875   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0460    2.0618   -1.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8986    2.9571   -0.9714 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735    0.6093   -0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1696    0.0685   -1.9076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0796   -0.1977   -0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1927    0.4301   -2.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6420    0.9108    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7271    0.2242    0.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5700    1.2892    1.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606    2.2886    1.9822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6389    1.8755    0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782    1.3354   -0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3857    0.0290   -0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3997   -0.6332   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2019   -1.1849   -0.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8261    0.1174   -0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8393    0.0489   -1.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3639   -0.3670    0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447   -3.4943    0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779   -4.2029    1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188   -2.5420    1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -1.9787   -0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6635   -4.7059   -1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1896   -3.5594   -2.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3163   -3.9911   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431   -2.7231   -1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7672   -1.5877   -2.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8483   -1.3866    0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946    0.3666    3.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679    2.9845    3.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6540    3.5904    1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1075    1.6788   -2.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930    0.3356   -2.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8326    0.8033   -2.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7767    1.3592   -1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715   -0.2779   -2.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1409    1.6925   -0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087    1.4785    0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2686   -0.4092    1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9897    0.8752    2.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6456    2.4083    2.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4533    2.9877    0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6219    1.8387    1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0894    2.0591   -1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1869   -0.1706   -2.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346   -1.4625    0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9935   -2.1754   -0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752   -1.3387   -1.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5086   -0.7016   -2.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8228   -0.2449   -1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8898    1.0484   -2.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9790   -1.2769    0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6012   -0.6699    1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0624    0.4080    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
  9 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 14 17  2  0
 17 18  1  0
  5 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 17  6  1  0
 29 19  1  0
 28 22  1  0
 30 26  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  8 43  1  0
 10 44  1  0
 13 45  1  0
 15 46  1  0
 18 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
 29 62  1  0
 31 63  1  0
 31 64  1  0
 31 65  1  0
 32 66  1  0
 32 67  1  0
 32 68  1  0
M  END


  Mrv0541 02241215072D          

 32 35  0  0  0  0            999 V2000
   -2.9579    0.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579    0.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2430   -0.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5294    0.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5294    0.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2430    1.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8146   -0.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0998    0.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149   -0.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264    0.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889    0.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0681    0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0447    0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5255    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1866    1.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3670    1.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615   -0.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9826   -0.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6743    0.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281    2.3154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8146   -1.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5308   -1.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2430    2.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6728    1.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6743   -0.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6743   -1.2299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171    2.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2430   -1.2299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0998   -0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132    1.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5308   -2.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3573   -1.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  2  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 30  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 27  2  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033034

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(C1=C(O)C(C=O)=C(O)C(C=O)=C1O)C1(C)CC2C3C(CC(O)C2C1)C3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O6/c1-12(2)6-17(20-23(31)15(10-27)22(30)16(11-28)24(20)32)26(5)8-13-14(9-26)21-18(7-19(13)29)25(21,3)4/h10-14,17-19,21,29-32H,6-9H2,1-5H3

> <INCHI_KEY>
UYWXWYBEHLAUEW-UHFFFAOYSA-N

> <FORMULA>
C26H36O6

> <MOLECULAR_WEIGHT>
444.5604

> <EXACT_MASS>
444.251188884

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
48.49444604852349

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4,6-trihydroxy-5-(1-{5-hydroxy-1,1,3-trimethyl-decahydrocyclopropa[e]inden-3-yl}-3-methylbutyl)benzene-1,3-dicarbaldehyde

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
6.909261090333332

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.7579417552172245

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.678364505124859

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8993306779025888

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
123.94179999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,6-trihydroxy-5-(1-{5-hydroxy-1,1,3-trimethyl-octahydrocyclopropa[e]inden-3-yl}-3-methylbutyl)benzene-1,3-dicarbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033034
     RDKit          3D
Antibiotic GR 95647X
 68 71  0  0  0  0  0  0  0  0999 V2000
    2.3177   -3.2650    0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8021   -2.6167   -0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2453   -3.8034   -1.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6427   -1.8977   -1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569   -0.8368   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2155    0.1149    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450    0.6849    1.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871    0.1649    2.4178 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261    1.6479    1.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1467    2.2206    3.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3731    1.8907    4.1816 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0884    2.1303    0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9324    3.0990    1.4582 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0774    1.5875   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0460    2.0618   -1.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8986    2.9571   -0.9714 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735    0.6093   -0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1696    0.0685   -1.9076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0796   -0.1977   -0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1927    0.4301   -2.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6420    0.9108    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7271    0.2242    0.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5700    1.2892    1.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606    2.2886    1.9822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6389    1.8755    0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782    1.3354   -0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3857    0.0290   -0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3997   -0.6332   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2019   -1.1849   -0.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8261    0.1174   -0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8393    0.0489   -1.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3639   -0.3670    0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447   -3.4943    0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779   -4.2029    1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188   -2.5420    1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -1.9787   -0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6635   -4.7059   -1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1896   -3.5594   -2.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3163   -3.9911   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431   -2.7231   -1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7672   -1.5877   -2.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8483   -1.3866    0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946    0.3666    3.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679    2.9845    3.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6540    3.5904    1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1075    1.6788   -2.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930    0.3356   -2.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8326    0.8033   -2.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7767    1.3592   -1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715   -0.2779   -2.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1409    1.6925   -0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087    1.4785    0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2686   -0.4092    1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9897    0.8752    2.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6456    2.4083    2.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4533    2.9877    0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6219    1.8387    1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0894    2.0591   -1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1869   -0.1706   -2.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346   -1.4625    0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9935   -2.1754   -0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752   -1.3387   -1.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5086   -0.7016   -2.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8228   -0.2449   -1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8898    1.0484   -2.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9790   -1.2769    0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6012   -0.6699    1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0624    0.4080    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
  9 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 14 17  2  0
 17 18  1  0
  5 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 17  6  1  0
 29 19  1  0
 28 22  1  0
 30 26  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  8 43  1  0
 10 44  1  0
 13 45  1  0
 15 46  1  0
 18 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
 29 62  1  0
 31 63  1  0
 31 64  1  0
 31 65  1  0
 32 66  1  0
 32 67  1  0
 32 68  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -5.521   1.561   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.521   0.018   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.187  -0.753   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.855   0.018   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.855   1.561   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.187   2.329   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.521  -0.751   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.186   0.018   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.148  -0.751   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.289   0.280   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.659   1.684   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.127   1.517   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.817   0.123   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.714   1.368   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.082   2.766   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.552   2.916   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.341  -0.033   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.568  -1.558   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.859   0.252   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.919   4.322   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.521  -2.293   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.857  -3.065   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.187   3.872   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.856   2.332   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -6.859  -0.753   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.859  -2.296   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.832   4.607   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -4.187  -2.296   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.186  -1.525   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.518   2.332   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.857  -4.607   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.400  -3.065   0.000  0.00  0.00           C+0
CONECT    1    2    6   24                                                  
CONECT    2    1    3   25                                                  
CONECT    3    2    4   28                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6   30                                                  
CONECT    6    1    5   23                                                  
CONECT    7    4    8   21                                                  
CONECT    8    7    9   12   29                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12   16                                                  
CONECT   12    8   11                                                       
CONECT   13   10   14   17                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   11   15   20                                                  
CONECT   17   13   14   18   19                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   16                                                            
CONECT   21    7   22                                                       
CONECT   22   21   31   32                                                  
CONECT   23    6   27                                                       
CONECT   24    1                                                            
CONECT   25    2   26                                                       
CONECT   26   25                                                            
CONECT   27   23                                                            
CONECT   28    3                                                            
CONECT   29    8                                                            
CONECT   30    5                                                            
CONECT   31   22                                                            
CONECT   32   22                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0033034
HETATM    1  C1  UNL     1       2.318  -3.265   0.875  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.802  -2.617  -0.433  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.245  -3.803  -1.298  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.643  -1.898  -1.089  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.157  -0.837  -0.096  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.215   0.115   0.248  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.245   0.685   1.540  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.287   0.165   2.418  1.00  0.00           O  
HETATM    9  C8  UNL     1       3.126   1.648   1.918  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.147   2.221   3.261  1.00  0.00           C  
HETATM   11  O2  UNL     1       2.373   1.891   4.182  1.00  0.00           O  
HETATM   12  C10 UNL     1       4.088   2.130   0.989  1.00  0.00           C  
HETATM   13  O3  UNL     1       4.932   3.099   1.458  1.00  0.00           O  
HETATM   14  C11 UNL     1       4.077   1.587  -0.268  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.046   2.062  -1.240  1.00  0.00           C  
HETATM   16  O4  UNL     1       5.899   2.957  -0.971  1.00  0.00           O  
HETATM   17  C13 UNL     1       3.173   0.609  -0.637  1.00  0.00           C  
HETATM   18  O5  UNL     1       3.170   0.068  -1.908  1.00  0.00           O  
HETATM   19  C14 UNL     1      -0.080  -0.198  -0.696  1.00  0.00           C  
HETATM   20  C15 UNL     1       0.193   0.430  -2.066  1.00  0.00           C  
HETATM   21  C16 UNL     1      -0.642   0.911   0.126  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.727   0.224   0.931  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.570   1.289   1.548  1.00  0.00           C  
HETATM   24  O6  UNL     1      -1.661   2.289   1.982  1.00  0.00           O  
HETATM   25  C19 UNL     1      -3.639   1.875   0.727  1.00  0.00           C  
HETATM   26  C20 UNL     1      -3.878   1.335  -0.624  1.00  0.00           C  
HETATM   27  C21 UNL     1      -3.386   0.029  -0.968  1.00  0.00           C  
HETATM   28  C22 UNL     1      -2.400  -0.633  -0.076  1.00  0.00           C  
HETATM   29  C23 UNL     1      -1.202  -1.185  -0.868  1.00  0.00           C  
HETATM   30  C24 UNL     1      -4.826   0.117  -0.645  1.00  0.00           C  
HETATM   31  C25 UNL     1      -5.839   0.049  -1.788  1.00  0.00           C  
HETATM   32  C26 UNL     1      -5.364  -0.367   0.664  1.00  0.00           C  
HETATM   33  H1  UNL     1       1.245  -3.494   0.761  1.00  0.00           H  
HETATM   34  H2  UNL     1       2.878  -4.203   1.060  1.00  0.00           H  
HETATM   35  H3  UNL     1       2.419  -2.542   1.711  1.00  0.00           H  
HETATM   36  H4  UNL     1       3.646  -1.979  -0.164  1.00  0.00           H  
HETATM   37  H5  UNL     1       2.664  -4.706  -1.026  1.00  0.00           H  
HETATM   38  H6  UNL     1       3.190  -3.559  -2.375  1.00  0.00           H  
HETATM   39  H7  UNL     1       4.316  -3.991  -1.075  1.00  0.00           H  
HETATM   40  H8  UNL     1       0.843  -2.723  -1.132  1.00  0.00           H  
HETATM   41  H9  UNL     1       1.767  -1.588  -2.099  1.00  0.00           H  
HETATM   42  H10 UNL     1       0.848  -1.387   0.798  1.00  0.00           H  
HETATM   43  H11 UNL     1       1.095   0.367   3.336  1.00  0.00           H  
HETATM   44  H12 UNL     1       3.868   2.985   3.509  1.00  0.00           H  
HETATM   45  H13 UNL     1       5.654   3.590   1.073  1.00  0.00           H  
HETATM   46  H14 UNL     1       5.108   1.679  -2.271  1.00  0.00           H  
HETATM   47  H15 UNL     1       3.793   0.336  -2.620  1.00  0.00           H  
HETATM   48  H16 UNL     1      -0.833   0.803  -2.382  1.00  0.00           H  
HETATM   49  H17 UNL     1       0.777   1.359  -1.996  1.00  0.00           H  
HETATM   50  H18 UNL     1       0.472  -0.278  -2.833  1.00  0.00           H  
HETATM   51  H19 UNL     1      -1.141   1.692  -0.546  1.00  0.00           H  
HETATM   52  H20 UNL     1      -0.009   1.478   0.767  1.00  0.00           H  
HETATM   53  H21 UNL     1      -1.269  -0.409   1.703  1.00  0.00           H  
HETATM   54  H22 UNL     1      -2.990   0.875   2.498  1.00  0.00           H  
HETATM   55  H23 UNL     1      -1.646   2.408   2.941  1.00  0.00           H  
HETATM   56  H24 UNL     1      -3.453   2.988   0.630  1.00  0.00           H  
HETATM   57  H25 UNL     1      -4.622   1.839   1.284  1.00  0.00           H  
HETATM   58  H26 UNL     1      -4.089   2.059  -1.462  1.00  0.00           H  
HETATM   59  H27 UNL     1      -3.187  -0.171  -2.065  1.00  0.00           H  
HETATM   60  H28 UNL     1      -2.935  -1.463   0.457  1.00  0.00           H  
HETATM   61  H29 UNL     1      -0.994  -2.175  -0.435  1.00  0.00           H  
HETATM   62  H30 UNL     1      -1.475  -1.339  -1.932  1.00  0.00           H  
HETATM   63  H31 UNL     1      -5.509  -0.702  -2.545  1.00  0.00           H  
HETATM   64  H32 UNL     1      -6.823  -0.245  -1.431  1.00  0.00           H  
HETATM   65  H33 UNL     1      -5.890   1.048  -2.240  1.00  0.00           H  
HETATM   66  H34 UNL     1      -5.979  -1.277   0.456  1.00  0.00           H  
HETATM   67  H35 UNL     1      -4.601  -0.670   1.389  1.00  0.00           H  
HETATM   68  H36 UNL     1      -6.062   0.408   1.061  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    4   36
CONECT    3   37   38   39
CONECT    4    5   40   41
CONECT    5    6   19   42
CONECT    6    7    7   17
CONECT    7    8    9
CONECT    8   43
CONECT    9   10   12   12
CONECT   10   11   11   44
CONECT   12   13   14
CONECT   13   45
CONECT   14   15   17   17
CONECT   15   16   16   46
CONECT   17   18
CONECT   18   47
CONECT   19   20   21   29
CONECT   20   48   49   50
CONECT   21   22   51   52
CONECT   22   23   28   53
CONECT   23   24   25   54
CONECT   24   55
CONECT   25   26   56   57
CONECT   26   27   30   58
CONECT   27   28   30   59
CONECT   28   29   60
CONECT   29   61   62
CONECT   30   31   32
CONECT   31   63   64   65
CONECT   32   66   67   68
END

HMDB0033034
     RDKit          3D
Antibiotic GR 95647X
 68 71  0  0  0  0  0  0  0  0999 V2000
    2.3177   -3.2650    0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8021   -2.6167   -0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2453   -3.8034   -1.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6427   -1.8977   -1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569   -0.8368   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2155    0.1149    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450    0.6849    1.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871    0.1649    2.4178 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261    1.6479    1.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1467    2.2206    3.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3731    1.8907    4.1816 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0884    2.1303    0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9324    3.0990    1.4582 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0774    1.5875   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0460    2.0618   -1.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8986    2.9571   -0.9714 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735    0.6093   -0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1696    0.0685   -1.9076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0796   -0.1977   -0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1927    0.4301   -2.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6420    0.9108    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7271    0.2242    0.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5700    1.2892    1.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606    2.2886    1.9822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6389    1.8755    0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782    1.3354   -0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3857    0.0290   -0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3997   -0.6332   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2019   -1.1849   -0.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8261    0.1174   -0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8393    0.0489   -1.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3639   -0.3670    0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447   -3.4943    0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779   -4.2029    1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188   -2.5420    1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -1.9787   -0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6635   -4.7059   -1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1896   -3.5594   -2.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3163   -3.9911   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431   -2.7231   -1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7672   -1.5877   -2.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8483   -1.3866    0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946    0.3666    3.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679    2.9845    3.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6540    3.5904    1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1075    1.6788   -2.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930    0.3356   -2.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8326    0.8033   -2.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7767    1.3592   -1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715   -0.2779   -2.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1409    1.6925   -0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087    1.4785    0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2686   -0.4092    1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9897    0.8752    2.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6456    2.4083    2.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4533    2.9877    0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6219    1.8387    1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0894    2.0591   -1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1869   -0.1706   -2.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346   -1.4625    0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9935   -2.1754   -0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752   -1.3387   -1.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5086   -0.7016   -2.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8228   -0.2449   -1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8898    1.0484   -2.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9790   -1.2769    0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6012   -0.6699    1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0624    0.4080    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
  9 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 14 17  2  0
 17 18  1  0
  5 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 17  6  1  0
 29 19  1  0
 28 22  1  0
 30 26  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  8 43  1  0
 10 44  1  0
 13 45  1  0
 15 46  1  0
 18 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
 29 62  1  0
 31 63  1  0
 31 64  1  0
 31 65  1  0
 32 66  1  0
 32 67  1  0
 32 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
GR 95647X	HMDB

Chemical Formula

C₂₆H₃₆O₆

Average Molecular Weight

444.5604

Monoisotopic Molecular Weight

444.251188884

IUPAC Name

2,4,6-trihydroxy-5-(1-{5-hydroxy-1,1,3-trimethyl-decahydrocyclopropa[e]inden-3-yl}-3-methylbutyl)benzene-1,3-dicarbaldehyde

Traditional Name

2,4,6-trihydroxy-5-(1-{5-hydroxy-1,1,3-trimethyl-octahydrocyclopropa[e]inden-3-yl}-3-methylbutyl)benzene-1,3-dicarbaldehyde

CAS Registry Number

Not Available

SMILES

CC(C)CC(C1=C(O)C(C=O)=C(O)C(C=O)=C1O)C1(C)CC2C3C(CC(O)C2C1)C3(C)C

InChI Identifier

InChI=1S/C26H36O6/c1-12(2)6-17(20-23(31)15(10-27)22(30)16(11-28)24(20)32)26(5)8-13-14(9-26)21-18(7-19(13)29)25(21,3)4/h10-14,17-19,21,29-32H,6-9H2,1-5H3

InChI Key

UYWXWYBEHLAUEW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylphloroglucinols and derivatives. These are phloroglucinol derivatives characterized by the presence of a COR group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

Benzenetriols and derivatives

Direct Parent

Acylphloroglucinols and derivatives

Alternative Parents

Substituents

Acylphloroglucinol derivative
Aromatic monoterpenoid
Carane monoterpenoid
Monoterpenoid
Hydroxybenzaldehyde
Benzaldehyde
Benzoyl
Aryl-aldehyde
Monocyclic benzene moiety
Vinylogous acid
Cyclic alcohol
Secondary alcohol
Polyol
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organic oxide
Aldehyde
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0033034)

Cellular substructure

Extracellular (HMDB: HMDB0033034)
Membrane (HMDB: HMDB0033034)

Source

Endogenous

Endogenous (HMDB: HMDB0033034)

Exogenous

Food

Food (HMDB: HMDB0033034)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0033034)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0033034)

Nutrient

Nutrient (HMDB: HMDB0033034)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033034)

Emulsifier (HMDB: HMDB0033034)

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.028 g/L	ALOGPS
logP	3.47	ALOGPS
logP	6.91	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	6.68	ChemAxon
pKa (Strongest Basic)	-0.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	123.94 m³·mol⁻¹	ChemAxon
Polarizability	48.49 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	201.51	31661259
DarkChem	[M-H]-	197.166	31661259
DeepCCS	[M+H]+	210.513	30932474
DeepCCS	[M-H]-	208.117	30932474
DeepCCS	[M-2H]-	241.0	30932474
DeepCCS	[M+Na]+	216.425	30932474
AllCCS	[M+H]+	205.2	32859911
AllCCS	[M+H-H2O]+	203.2	32859911
AllCCS	[M+NH4]+	207.1	32859911
AllCCS	[M+Na]+	207.6	32859911
AllCCS	[M-H]-	209.8	32859911
AllCCS	[M+Na-2H]-	211.0	32859911
AllCCS	[M+HCOO]-	212.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Antibiotic GR 95647X	CC(C)CC(C1=C(O)C(C=O)=C(O)C(C=O)=C1O)C1(C)CC2C3C(CC(O)C2C1)C3(C)C	3683.2	Standard polar	33892256
Antibiotic GR 95647X	CC(C)CC(C1=C(O)C(C=O)=C(O)C(C=O)=C1O)C1(C)CC2C3C(CC(O)C2C1)C3(C)C	3029.1	Standard non polar	33892256
Antibiotic GR 95647X	CC(C)CC(C1=C(O)C(C=O)=C(O)C(C=O)=C1O)C1(C)CC2C3C(CC(O)C2C1)C3(C)C	3537.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Antibiotic GR 95647X,1TMS,isomer #1	CC(C)CC(C1=C(O)C(C=O)=C(O)C(C=O)=C1O[Si](C)(C)C)C1(C)CC2C(O)CC3C(C2C1)C3(C)C	3553.9	Semi standard non polar	33892256
Antibiotic GR 95647X,1TMS,isomer #2	CC(C)CC(C1=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C1O)C1(C)CC2C(O)CC3C(C2C1)C3(C)C	3558.1	Semi standard non polar	33892256
Antibiotic GR 95647X,1TMS,isomer #3	CC(C)CC(C1=C(O)C(C=O)=C(O)C(C=O)=C1O)C1(C)CC2C(O[Si](C)(C)C)CC3C(C2C1)C3(C)C	3404.3	Semi standard non polar	33892256
Antibiotic GR 95647X,2TMS,isomer #1	CC(C)CC(C1=C(O[Si](C)(C)C)C(C=O)=C(O)C(C=O)=C1O[Si](C)(C)C)C1(C)CC2C(O)CC3C(C2C1)C3(C)C	3562.6	Semi standard non polar	33892256
Antibiotic GR 95647X,2TMS,isomer #2	CC(C)CC(C1=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C1O[Si](C)(C)C)C1(C)CC2C(O)CC3C(C2C1)C3(C)C	3563.3	Semi standard non polar	33892256
Antibiotic GR 95647X,2TMS,isomer #3	CC(C)CC(C1=C(O)C(C=O)=C(O)C(C=O)=C1O[Si](C)(C)C)C1(C)CC2C(O[Si](C)(C)C)CC3C(C2C1)C3(C)C	3376.5	Semi standard non polar	33892256
Antibiotic GR 95647X,2TMS,isomer #4	CC(C)CC(C1=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C1O)C1(C)CC2C(O[Si](C)(C)C)CC3C(C2C1)C3(C)C	3385.3	Semi standard non polar	33892256
Antibiotic GR 95647X,3TMS,isomer #1	CC(C)CC(C1=C(O[Si](C)(C)C)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C1O[Si](C)(C)C)C1(C)CC2C(O)CC3C(C2C1)C3(C)C	3601.8	Semi standard non polar	33892256
Antibiotic GR 95647X,3TMS,isomer #2	CC(C)CC(C1=C(O[Si](C)(C)C)C(C=O)=C(O)C(C=O)=C1O[Si](C)(C)C)C1(C)CC2C(O[Si](C)(C)C)CC3C(C2C1)C3(C)C	3377.8	Semi standard non polar	33892256
Antibiotic GR 95647X,3TMS,isomer #3	CC(C)CC(C1=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C1O[Si](C)(C)C)C1(C)CC2C(O[Si](C)(C)C)CC3C(C2C1)C3(C)C	3375.0	Semi standard non polar	33892256
Antibiotic GR 95647X,4TMS,isomer #1	CC(C)CC(C1=C(O[Si](C)(C)C)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C1O[Si](C)(C)C)C1(C)CC2C(O[Si](C)(C)C)CC3C(C2C1)C3(C)C	3417.9	Semi standard non polar	33892256
Antibiotic GR 95647X,1TBDMS,isomer #1	CC(C)CC(C1=C(O)C(C=O)=C(O)C(C=O)=C1O[Si](C)(C)C(C)(C)C)C1(C)CC2C(O)CC3C(C2C1)C3(C)C	3788.5	Semi standard non polar	33892256
Antibiotic GR 95647X,1TBDMS,isomer #2	CC(C)CC(C1=C(O)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C1O)C1(C)CC2C(O)CC3C(C2C1)C3(C)C	3793.9	Semi standard non polar	33892256
Antibiotic GR 95647X,1TBDMS,isomer #3	CC(C)CC(C1=C(O)C(C=O)=C(O)C(C=O)=C1O)C1(C)CC2C(O[Si](C)(C)C(C)(C)C)CC3C(C2C1)C3(C)C	3632.8	Semi standard non polar	33892256
Antibiotic GR 95647X,2TBDMS,isomer #1	CC(C)CC(C1=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C(O)C(C=O)=C1O[Si](C)(C)C(C)(C)C)C1(C)CC2C(O)CC3C(C2C1)C3(C)C	4037.8	Semi standard non polar	33892256
Antibiotic GR 95647X,2TBDMS,isomer #2	CC(C)CC(C1=C(O)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C1O[Si](C)(C)C(C)(C)C)C1(C)CC2C(O)CC3C(C2C1)C3(C)C	4046.6	Semi standard non polar	33892256
Antibiotic GR 95647X,2TBDMS,isomer #3	CC(C)CC(C1=C(O)C(C=O)=C(O)C(C=O)=C1O[Si](C)(C)C(C)(C)C)C1(C)CC2C(O[Si](C)(C)C(C)(C)C)CC3C(C2C1)C3(C)C	3856.4	Semi standard non polar	33892256
Antibiotic GR 95647X,2TBDMS,isomer #4	CC(C)CC(C1=C(O)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C1O)C1(C)CC2C(O[Si](C)(C)C(C)(C)C)CC3C(C2C1)C3(C)C	3874.1	Semi standard non polar	33892256
Antibiotic GR 95647X,3TBDMS,isomer #1	CC(C)CC(C1=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C1O[Si](C)(C)C(C)(C)C)C1(C)CC2C(O)CC3C(C2C1)C3(C)C	4249.7	Semi standard non polar	33892256
Antibiotic GR 95647X,3TBDMS,isomer #2	CC(C)CC(C1=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C(O)C(C=O)=C1O[Si](C)(C)C(C)(C)C)C1(C)CC2C(O[Si](C)(C)C(C)(C)C)CC3C(C2C1)C3(C)C	4043.8	Semi standard non polar	33892256
Antibiotic GR 95647X,3TBDMS,isomer #3	CC(C)CC(C1=C(O)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C1O[Si](C)(C)C(C)(C)C)C1(C)CC2C(O[Si](C)(C)C(C)(C)C)CC3C(C2C1)C3(C)C	4056.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Antibiotic GR 95647X GC-MS (Non-derivatized) - 70eV, Positive	splash10-0wor-8846900000-afbbb33e18c306794754	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antibiotic GR 95647X GC-MS (3 TMS) - 70eV, Positive	splash10-00kb-6600319000-2e4d2c1657ca15bde6f5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antibiotic GR 95647X GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antibiotic GR 95647X GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antibiotic GR 95647X 10V, Positive-QTOF	splash10-004j-0000900000-86e9c757f9a0a42dcf46	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antibiotic GR 95647X 20V, Positive-QTOF	splash10-0a6s-3123900000-b4f9f7cc1c321b77e700	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antibiotic GR 95647X 40V, Positive-QTOF	splash10-0a4i-7594600000-9f9449108687f651ae15	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antibiotic GR 95647X 10V, Negative-QTOF	splash10-0006-0000900000-f047838adc5da0a6c6d8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antibiotic GR 95647X 20V, Negative-QTOF	splash10-0006-0310900000-2b7f7d3e3f572e634e4b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antibiotic GR 95647X 40V, Negative-QTOF	splash10-03di-8889400000-95afe449110eefa67313	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antibiotic GR 95647X 10V, Positive-QTOF	splash10-0002-0101900000-3f3f5bf7d702c4e5d4cc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antibiotic GR 95647X 20V, Positive-QTOF	splash10-014i-5009300000-2a58073103e326dd6218	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antibiotic GR 95647X 40V, Positive-QTOF	splash10-014l-7922100000-2b3e6af5183c784cbd86	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antibiotic GR 95647X 10V, Negative-QTOF	splash10-0006-0000900000-d0cd92d84484a81e3aa4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antibiotic GR 95647X 20V, Negative-QTOF	splash10-014u-0105900000-7b772154626389389f77	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antibiotic GR 95647X 40V, Negative-QTOF	splash10-0006-3139100000-78da18af65ce22308469	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011026

KNApSAcK ID

Not Available

Chemspider ID

35013525

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751364

PDB ID

Not Available

ChEBI ID

141537

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Antibiotic GR 95647X (HMDB0033034)

MOL for HMDB0033034 (Antibiotic GR 95647X)

3D MOL for HMDB0033034 (Antibiotic GR 95647X)

3D SDF for HMDB0033034 (Antibiotic GR 95647X)

3D-SDF for HMDB0033034 (Antibiotic GR 95647X)

PDB for HMDB0033034 (Antibiotic GR 95647X)

3D PDB for HMDB0033034 (Antibiotic GR 95647X)

SMILES for HMDB0033034 (Antibiotic GR 95647X)

INCHI for HMDB0033034 (Antibiotic GR 95647X)

Structure for HMDB0033034 (Antibiotic GR 95647X)

3D Structure for HMDB0033034 (Antibiotic GR 95647X)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra