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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:17:09 UTC

Update Date

2022-03-07 02:56:00 UTC

HMDB ID

HMDB0038937

Secondary Accession Numbers

HMDB38937

Metabolite Identification

Common Name

Garcilivin B

Description

Garcilivin B belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system. Garcilivin B has been detected, but not quantified in, fruits. This could make garcilivin b a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Garcilivin B.

Structure

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


  Mrv0541 05061310452D          

 46 52  0  0  0  0            999 V2000
   -4.8852    1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5424    0.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656    4.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5468    4.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8323    5.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5468    3.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7300    1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997    0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983   -0.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805    0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545    3.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1690    3.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7906    2.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600    4.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6959    3.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0727    1.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600    3.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9781    2.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4478    1.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1178    4.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3872    0.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859   -0.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8323    3.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0502    1.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744    5.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4034    5.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1178    3.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1050    1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353    1.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377    0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6889    3.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8835    3.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037   -1.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8323    2.5777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9744    5.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4034    5.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391   -0.8190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034    3.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2926    1.5067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3532    2.7707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  2  0  0  0  0
 12 11  2  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16 13  2  0  0  0  0
 17 11  1  0  0  0  0
 17 14  2  0  0  0  0
 18 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19  7  1  0  0  0  0
 19 18  1  0  0  0  0
 20  5  1  0  0  0  0
 21  8  1  0  0  0  0
 22  9  1  0  0  0  0
 23  6  2  0  0  0  0
 24 10  1  0  0  0  0
 25 14  1  0  0  0  0
 26 22  2  0  0  0  0
 27 25  2  0  0  0  0
 28 17  1  0  0  0  0
 29 20  1  0  0  0  0
 29 27  1  0  0  0  0
 30 21  1  0  0  0  0
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 31 20  2  0  0  0  0
 31 23  1  0  0  0  0
 32 21  2  0  0  0  0
 33 19  2  0  0  0  0
 33 32  1  0  0  0  0
 34 24  2  0  0  0  0
 34 26  1  0  0  0  0
 35 27  1  0  0  0  0
 35 28  2  0  0  0  0
 36  3  1  0  0  0  0
 36 12  1  0  0  0  0
 36 15  1  0  0  0  0
 37 22  1  0  0  0  0
 38 23  1  0  0  0  0
 39 24  1  0  0  0  0
 40 25  1  0  0  0  0
 41 28  1  0  0  0  0
 42 29  2  0  0  0  0
 43 30  2  0  0  0  0
 44 31  1  0  0  0  0
 44 35  1  0  0  0  0
 45 32  1  0  0  0  0
 45 34  1  0  0  0  0
 46 33  1  0  0  0  0
 46 36  1  0  0  0  0
M  END

HMDB0038937
     RDKit          3D
Garcilivin B
 74 80  0  0  0  0  0  0  0  0999 V2000
   -3.0939   -3.9586    1.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811   -4.1851    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5063   -5.5665   -0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286   -3.2217   -0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840   -1.8140   -0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2640   -1.5043    1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327   -0.0988    1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9738    0.4237    2.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7028    0.0454    0.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4318   -0.9431    0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8631   -0.9517    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398   -2.1226   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8065   -2.2333   -0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2768   -3.4423   -0.9432 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6113   -1.1375   -0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9780   -1.1726   -0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5216   -2.2144   -1.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7036    0.0068   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0483   -0.0006   -0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7804    1.1750   -0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1700    2.3420   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8171    2.3393    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2216    3.5197    0.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0981    1.1673   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    1.1525    0.1664 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0809    0.0444    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6986    0.1624    0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2686    1.3250    0.6953 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9961   -0.9733   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2566   -0.5561   -0.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2996    3.5364   -0.9520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8192    5.1936   -0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5763    5.5727    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5522    4.6620    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3032    5.0404    0.7557 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7297    2.4821    0.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8825    1.2247   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6508   -4.8592    1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0576    2.1710    0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2622   -2.4882   -1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
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  7 29  1  0
 29 30  1  0
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 31 32  1  0
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 41 42  1  0
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 31  5  1  0
 46 34  2  0
 27 11  1  0
 46 30  1  0
 26 15  1  0
 44 37  1  0
 24 18  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  8 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
 10 61  1  0
 12 62  1  0
 14 63  1  0
 19 64  1  0
 20 65  1  0
 21 66  1  0
 23 67  1  0
 28 68  1  0
 32 69  1  0
 33 70  1  0
 39 71  1  0
 40 72  1  0
 41 73  1  0
 43 74  1  0
M  END


  Mrv0541 05061310452D          

 46 52  0  0  0  0            999 V2000
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   -3.5424    0.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656    4.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5468    4.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8323    5.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5468    3.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7300    1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997    0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983   -0.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805    0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545    3.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1690    3.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7906    2.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600    4.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9744    5.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9744    3.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034    5.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8569   -0.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1178    3.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1050    1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353    1.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377    0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6889    3.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8835    3.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037   -1.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8323    2.5777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3324    1.7933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744    5.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744    2.5777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034    5.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391   -0.8190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034    3.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2926    1.5067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3532    2.7707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  2  0  0  0  0
 12 11  2  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16 13  2  0  0  0  0
 17 11  1  0  0  0  0
 17 14  2  0  0  0  0
 18 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19  7  1  0  0  0  0
 19 18  1  0  0  0  0
 20  5  1  0  0  0  0
 21  8  1  0  0  0  0
 22  9  1  0  0  0  0
 23  6  2  0  0  0  0
 24 10  1  0  0  0  0
 25 14  1  0  0  0  0
 26 22  2  0  0  0  0
 27 25  2  0  0  0  0
 28 17  1  0  0  0  0
 29 20  1  0  0  0  0
 29 27  1  0  0  0  0
 30 21  1  0  0  0  0
 30 26  1  0  0  0  0
 31 20  2  0  0  0  0
 31 23  1  0  0  0  0
 32 21  2  0  0  0  0
 33 19  2  0  0  0  0
 33 32  1  0  0  0  0
 34 24  2  0  0  0  0
 34 26  1  0  0  0  0
 35 27  1  0  0  0  0
 35 28  2  0  0  0  0
 36  3  1  0  0  0  0
 36 12  1  0  0  0  0
 36 15  1  0  0  0  0
 37 22  1  0  0  0  0
 38 23  1  0  0  0  0
 39 24  1  0  0  0  0
 40 25  1  0  0  0  0
 41 28  1  0  0  0  0
 42 29  2  0  0  0  0
 43 30  2  0  0  0  0
 44 31  1  0  0  0  0
 44 35  1  0  0  0  0
 45 32  1  0  0  0  0
 45 34  1  0  0  0  0
 46 33  1  0  0  0  0
 46 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038937

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CC1CC(C)(OC2=C1C=CC1=C2OC2=C(O)C=CC(O)=C2C1=O)\C=C\C1=CC(O)=C2C(=O)C3=C(OC2=C1O)C(O)=CC=C3

> <INCHI_IDENTIFIER>
InChI=1S/C36H28O10/c1-16(2)13-18-15-36(3,46-33-19(18)7-8-21-30(43)26-22(37)9-10-24(39)34(26)45-32(21)33)12-11-17-14-25(40)27-29(42)20-5-4-6-23(38)31(20)44-35(27)28(17)41/h4-14,18,37-41H,15H2,1-3H3/b12-11+

> <INCHI_KEY>
QSAFXQIKPWJREW-VAWYXSNFSA-N

> <FORMULA>
C36H28O10

> <MOLECULAR_WEIGHT>
620.6015

> <EXACT_MASS>
620.168247116

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
64.7238050081324

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8,11-dihydroxy-2-methyl-4-(2-methylprop-1-en-1-yl)-2-[(E)-2-(1,4,5-trihydroxy-9-oxo-9H-xanthen-3-yl)ethenyl]-2,3,4,7-tetrahydro-1,12-dioxatetraphen-7-one

> <ALOGPS_LOGP>
5.50

> <JCHEM_LOGP>
7.787322492333333

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.229631060204065

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.649621480900273

> <JCHEM_PKA_STRONGEST_BASIC>
-4.391660087519228

> <JCHEM_POLAR_SURFACE_AREA>
162.97999999999996

> <JCHEM_REFRACTIVITY>
170.2417

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8,11-dihydroxy-2-methyl-4-(2-methylprop-1-en-1-yl)-2-[(E)-2-(1,4,5-trihydroxy-9-oxoxanthen-3-yl)ethenyl]-3,4-dihydro-1,12-dioxatetraphen-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038937
     RDKit          3D
Garcilivin B
 74 80  0  0  0  0  0  0  0  0999 V2000
   -3.0939   -3.9586    1.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811   -4.1851    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5063   -5.5665   -0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286   -3.2217   -0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840   -1.8140   -0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2640   -1.5043    1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327   -0.0988    1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9738    0.4237    2.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7028    0.0454    0.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4318   -0.9431    0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8631   -0.9517    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398   -2.1226   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8065   -2.2333   -0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2768   -3.4423   -0.9432 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6113   -1.1375   -0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9780   -1.1726   -0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5216   -2.2144   -1.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7036    0.0068   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0483   -0.0006   -0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7804    1.1750   -0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1700    2.3420   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8171    2.3393    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2216    3.5197    0.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0981    1.1673   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    1.1525    0.1664 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0809    0.0444    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6986    0.1624    0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2686    1.3250    0.6953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5487    0.7314    0.3094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969    0.3665   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961   -0.9733   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1914   -1.4501   -0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2566   -0.5561   -0.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1103    0.7734   -0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1974    1.6139   -0.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3164    1.1753   -1.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0072    2.9402   -0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0447    3.8464   -0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2996    3.5364   -0.9520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8192    5.1936   -0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5763    5.5727    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5522    4.6620    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3032    5.0404    0.7557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7418    3.3200   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7297    2.4821    0.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8825    1.2247   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967   -3.8305    2.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8459   -3.1508    1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6508   -4.8592    1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3929   -5.5082   -1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5234   -5.9742   -0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7114   -6.2227   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5118   -3.5570   -1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333   -1.3535   -0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367   -2.2668    1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1926   -1.4793    1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3397   -0.1198    3.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6435    1.4803    2.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0517    0.4306    2.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344    0.9986    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8653   -1.8806    0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060   -2.9937   -0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1303   -3.8004   -1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5205   -0.9138   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8268    1.1692   -0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7687    3.2566   -0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2340    3.5445    0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0576    2.1710    0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2622   -2.4882   -1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2019   -0.9512   -1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7492    2.7470   -1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6225    5.9116   -0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3470    6.5917    0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5247    4.4128    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
  7 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 45 46  1  0
 31  5  1  0
 46 34  2  0
 27 11  1  0
 46 30  1  0
 26 15  1  0
 44 37  1  0
 24 18  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  8 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
 10 61  1  0
 12 62  1  0
 14 63  1  0
 19 64  1  0
 20 65  1  0
 21 66  1  0
 23 67  1  0
 28 68  1  0
 32 69  1  0
 33 70  1  0
 39 71  1  0
 40 72  1  0
 41 73  1  0
 43 74  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -9.119   2.655   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.612   1.743   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.042   7.799   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.487   8.662   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.154   9.432   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.487   7.122   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.096   2.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.106   0.831   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.423  -0.727   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.950   0.721   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.848   6.352   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.182   7.122   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.076   4.370   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.485   8.662   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.032   6.084   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.602   2.923   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.485   7.122   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.559   4.637   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.569   3.457   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.820   8.662   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.589   1.098   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.907  -0.994   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.154   6.352   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.960   1.900   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.819   9.432   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.083   0.186   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.153   8.662   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.819   6.352   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.486   9.432   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.600  -0.082   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.820   7.122   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.063   2.545   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.053   3.725   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.444   1.633   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.153   7.122   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.516   6.352   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.380  -2.441   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       7.154   4.812   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       2.487   3.347   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       1.819  10.972   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       1.819   4.812   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       4.486  10.972   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -2.126  -1.529   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.486   6.352   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -0.546   2.813   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -2.526   5.172   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   16                                                            
CONECT    3   36                                                            
CONECT    4    5    6                                                       
CONECT    5    4   20                                                       
CONECT    6    4   23                                                       
CONECT    7    8   19                                                       
CONECT    8    7   21                                                       
CONECT    9   10   22                                                       
CONECT   10    9   24                                                       
CONECT   11   12   17                                                       
CONECT   12   11   36                                                       
CONECT   13   16   18                                                       
CONECT   14   17   25                                                       
CONECT   15   18   36                                                       
CONECT   16    1    2   13                                                  
CONECT   17   11   14   28                                                  
CONECT   18   13   15   19                                                  
CONECT   19    7   18   33                                                  
CONECT   20    5   29   31                                                  
CONECT   21    8   30   32                                                  
CONECT   22    9   26   37                                                  
CONECT   23    6   31   38                                                  
CONECT   24   10   34   39                                                  
CONECT   25   14   27   40                                                  
CONECT   26   22   30   34                                                  
CONECT   27   25   29   35                                                  
CONECT   28   17   35   41                                                  
CONECT   29   20   27   42                                                  
CONECT   30   21   26   43                                                  
CONECT   31   20   23   44                                                  
CONECT   32   21   33   45                                                  
CONECT   33   19   32   46                                                  
CONECT   34   24   26   45                                                  
CONECT   35   27   28   44                                                  
CONECT   36    3   12   15   46                                             
CONECT   37   22                                                            
CONECT   38   23                                                            
CONECT   39   24                                                            
CONECT   40   25                                                            
CONECT   41   28                                                            
CONECT   42   29                                                            
CONECT   43   30                                                            
CONECT   44   31   35                                                       
CONECT   45   32   34                                                       
CONECT   46   33   36                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  104    0
END

COMPND    HMDB0038937
HETATM    1  C1  UNL     1      -3.094  -3.959   1.398  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.481  -4.185   0.068  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.506  -5.566  -0.476  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.929  -3.222  -0.628  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.784  -1.814  -0.310  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.264  -1.504   1.082  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.733  -0.099   1.137  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.974   0.424   2.561  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.703   0.045   0.891  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.432  -0.943   0.464  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.863  -0.952   0.177  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.440  -2.123  -0.243  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.806  -2.233  -0.534  1.00  0.00           C  
HETATM   14  O1  UNL     1       5.277  -3.442  -0.943  1.00  0.00           O  
HETATM   15  C14 UNL     1       5.611  -1.137  -0.399  1.00  0.00           C  
HETATM   16  C15 UNL     1       6.978  -1.173  -0.670  1.00  0.00           C  
HETATM   17  O2  UNL     1       7.522  -2.214  -1.049  1.00  0.00           O  
HETATM   18  C16 UNL     1       7.704   0.007  -0.499  1.00  0.00           C  
HETATM   19  C17 UNL     1       9.048  -0.001  -0.760  1.00  0.00           C  
HETATM   20  C18 UNL     1       9.780   1.175  -0.591  1.00  0.00           C  
HETATM   21  C19 UNL     1       9.170   2.342  -0.166  1.00  0.00           C  
HETATM   22  C20 UNL     1       7.817   2.339   0.093  1.00  0.00           C  
HETATM   23  O3  UNL     1       7.222   3.520   0.519  1.00  0.00           O  
HETATM   24  C21 UNL     1       7.098   1.167  -0.077  1.00  0.00           C  
HETATM   25  O4  UNL     1       5.810   1.152   0.166  1.00  0.00           O  
HETATM   26  C22 UNL     1       5.081   0.044   0.014  1.00  0.00           C  
HETATM   27  C23 UNL     1       3.699   0.162   0.310  1.00  0.00           C  
HETATM   28  O5  UNL     1       3.269   1.325   0.695  1.00  0.00           O  
HETATM   29  O6  UNL     1      -1.549   0.731   0.309  1.00  0.00           O  
HETATM   30  C24 UNL     1      -2.797   0.367  -0.115  1.00  0.00           C  
HETATM   31  C25 UNL     1      -2.996  -0.973  -0.461  1.00  0.00           C  
HETATM   32  C26 UNL     1      -4.191  -1.450  -0.895  1.00  0.00           C  
HETATM   33  C27 UNL     1      -5.257  -0.556  -0.996  1.00  0.00           C  
HETATM   34  C28 UNL     1      -5.110   0.773  -0.667  1.00  0.00           C  
HETATM   35  C29 UNL     1      -6.197   1.614  -0.787  1.00  0.00           C  
HETATM   36  O7  UNL     1      -7.316   1.175  -1.191  1.00  0.00           O  
HETATM   37  C30 UNL     1      -6.007   2.940  -0.447  1.00  0.00           C  
HETATM   38  C31 UNL     1      -7.045   3.846  -0.538  1.00  0.00           C  
HETATM   39  O8  UNL     1      -8.300   3.536  -0.952  1.00  0.00           O  
HETATM   40  C32 UNL     1      -6.819   5.194  -0.185  1.00  0.00           C  
HETATM   41  C33 UNL     1      -5.576   5.573   0.241  1.00  0.00           C  
HETATM   42  C34 UNL     1      -4.552   4.662   0.328  1.00  0.00           C  
HETATM   43  O9  UNL     1      -3.303   5.040   0.756  1.00  0.00           O  
HETATM   44  C35 UNL     1      -4.742   3.320  -0.014  1.00  0.00           C  
HETATM   45  O10 UNL     1      -3.730   2.482   0.085  1.00  0.00           O  
HETATM   46  C36 UNL     1      -3.882   1.225  -0.229  1.00  0.00           C  
HETATM   47  H1  UNL     1      -2.297  -3.830   2.178  1.00  0.00           H  
HETATM   48  H2  UNL     1      -3.846  -3.151   1.406  1.00  0.00           H  
HETATM   49  H3  UNL     1      -3.651  -4.859   1.756  1.00  0.00           H  
HETATM   50  H4  UNL     1      -2.393  -5.508  -1.594  1.00  0.00           H  
HETATM   51  H5  UNL     1      -3.523  -5.974  -0.300  1.00  0.00           H  
HETATM   52  H6  UNL     1      -1.711  -6.223  -0.063  1.00  0.00           H  
HETATM   53  H7  UNL     1      -1.512  -3.557  -1.615  1.00  0.00           H  
HETATM   54  H8  UNL     1      -1.033  -1.353  -0.999  1.00  0.00           H  
HETATM   55  H9  UNL     1      -0.637  -2.267   1.523  1.00  0.00           H  
HETATM   56  H10 UNL     1      -2.193  -1.479   1.735  1.00  0.00           H  
HETATM   57  H11 UNL     1      -0.340  -0.120   3.273  1.00  0.00           H  
HETATM   58  H12 UNL     1      -0.644   1.480   2.543  1.00  0.00           H  
HETATM   59  H13 UNL     1      -2.052   0.431   2.811  1.00  0.00           H  
HETATM   60  H14 UNL     1       1.134   0.999   1.078  1.00  0.00           H  
HETATM   61  H15 UNL     1       0.865  -1.881   0.308  1.00  0.00           H  
HETATM   62  H16 UNL     1       2.806  -2.994  -0.351  1.00  0.00           H  
HETATM   63  H17 UNL     1       6.130  -3.800  -1.201  1.00  0.00           H  
HETATM   64  H18 UNL     1       9.521  -0.914  -1.092  1.00  0.00           H  
HETATM   65  H19 UNL     1      10.827   1.169  -0.794  1.00  0.00           H  
HETATM   66  H20 UNL     1       9.769   3.257  -0.041  1.00  0.00           H  
HETATM   67  H21 UNL     1       6.234   3.545   0.715  1.00  0.00           H  
HETATM   68  H22 UNL     1       3.058   2.171   0.960  1.00  0.00           H  
HETATM   69  H23 UNL     1      -4.262  -2.488  -1.140  1.00  0.00           H  
HETATM   70  H24 UNL     1      -6.202  -0.951  -1.344  1.00  0.00           H  
HETATM   71  H25 UNL     1      -8.749   2.747  -1.246  1.00  0.00           H  
HETATM   72  H26 UNL     1      -7.623   5.912  -0.253  1.00  0.00           H  
HETATM   73  H27 UNL     1      -5.347   6.592   0.524  1.00  0.00           H  
HETATM   74  H28 UNL     1      -2.525   4.413   0.837  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3    4    4
CONECT    3   50   51   52
CONECT    4    5   53
CONECT    5    6   31   54
CONECT    6    7   55   56
CONECT    7    8    9   29
CONECT    8   57   58   59
CONECT    9   10   10   60
CONECT   10   11   61
CONECT   11   12   12   27
CONECT   12   13   62
CONECT   13   14   15   15
CONECT   14   63
CONECT   15   16   26
CONECT   16   17   17   18
CONECT   18   19   19   24
CONECT   19   20   64
CONECT   20   21   21   65
CONECT   21   22   66
CONECT   22   23   24   24
CONECT   23   67
CONECT   24   25
CONECT   25   26
CONECT   26   27   27
CONECT   27   28
CONECT   28   68
CONECT   29   30
CONECT   30   31   31   46
CONECT   31   32
CONECT   32   33   33   69
CONECT   33   34   70
CONECT   34   35   46   46
CONECT   35   36   36   37
CONECT   37   38   38   44
CONECT   38   39   40
CONECT   39   71
CONECT   40   41   41   72
CONECT   41   42   73
CONECT   42   43   44   44
CONECT   43   74
CONECT   44   45
CONECT   45   46
END

HMDB0038937
     RDKit          3D
Garcilivin B
 74 80  0  0  0  0  0  0  0  0999 V2000
   -3.0939   -3.9586    1.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811   -4.1851    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5063   -5.5665   -0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286   -3.2217   -0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840   -1.8140   -0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2640   -1.5043    1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327   -0.0988    1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9738    0.4237    2.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7028    0.0454    0.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4318   -0.9431    0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8631   -0.9517    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398   -2.1226   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8065   -2.2333   -0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2768   -3.4423   -0.9432 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6113   -1.1375   -0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9780   -1.1726   -0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5216   -2.2144   -1.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7036    0.0068   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0483   -0.0006   -0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7804    1.1750   -0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1700    2.3420   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8171    2.3393    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2216    3.5197    0.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0981    1.1673   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    1.1525    0.1664 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0809    0.0444    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6986    0.1624    0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2686    1.3250    0.6953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5487    0.7314    0.3094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969    0.3665   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961   -0.9733   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1914   -1.4501   -0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2566   -0.5561   -0.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1103    0.7734   -0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1974    1.6139   -0.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3164    1.1753   -1.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0072    2.9402   -0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0447    3.8464   -0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2996    3.5364   -0.9520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8192    5.1936   -0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5763    5.5727    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5522    4.6620    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3032    5.0404    0.7557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7418    3.3200   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7297    2.4821    0.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8825    1.2247   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967   -3.8305    2.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8459   -3.1508    1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6508   -4.8592    1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3929   -5.5082   -1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5234   -5.9742   -0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7114   -6.2227   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5118   -3.5570   -1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333   -1.3535   -0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367   -2.2668    1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1926   -1.4793    1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3397   -0.1198    3.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6435    1.4803    2.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0517    0.4306    2.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344    0.9986    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8653   -1.8806    0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060   -2.9937   -0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1303   -3.8004   -1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5205   -0.9138   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8268    1.1692   -0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7687    3.2566   -0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2340    3.5445    0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0576    2.1710    0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2622   -2.4882   -1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2019   -0.9512   -1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7492    2.7470   -1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6225    5.9116   -0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3470    6.5917    0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5247    4.4128    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
  7 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 45 46  1  0
 31  5  1  0
 46 34  2  0
 27 11  1  0
 46 30  1  0
 26 15  1  0
 44 37  1  0
 24 18  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  8 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
 10 61  1  0
 12 62  1  0
 14 63  1  0
 19 64  1  0
 20 65  1  0
 21 66  1  0
 23 67  1  0
 28 68  1  0
 32 69  1  0
 33 70  1  0
 39 71  1  0
 40 72  1  0
 41 73  1  0
 43 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₆H₂₈O₁₀

Average Molecular Weight

620.6015

Monoisotopic Molecular Weight

620.168247116

IUPAC Name

8,11-dihydroxy-2-methyl-4-(2-methylprop-1-en-1-yl)-2-[(E)-2-(1,4,5-trihydroxy-9-oxo-9H-xanthen-3-yl)ethenyl]-2,3,4,7-tetrahydro-1,12-dioxatetraphen-7-one

Traditional Name

8,11-dihydroxy-2-methyl-4-(2-methylprop-1-en-1-yl)-2-[(E)-2-(1,4,5-trihydroxy-9-oxoxanthen-3-yl)ethenyl]-3,4-dihydro-1,12-dioxatetraphen-7-one

CAS Registry Number

Not Available

SMILES

CC(C)=CC1CC(C)(OC2=C1C=CC1=C2OC2=C(O)C=CC(O)=C2C1=O)\C=C\C1=CC(O)=C2C(=O)C3=C(OC2=C1O)C(O)=CC=C3

InChI Identifier

InChI=1S/C36H28O10/c1-16(2)13-18-15-36(3,46-33-19(18)7-8-21-30(43)26-22(37)9-10-24(39)34(26)45-32(21)33)12-11-17-14-25(40)27-29(42)20-5-4-6-23(38)31(20)44-35(27)28(17)41/h4-14,18,37-41H,15H2,1-3H3/b12-11+

InChI Key

QSAFXQIKPWJREW-VAWYXSNFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Pyranoxanthones

Alternative Parents

Substituents

Pyranoxanthone
Prenylbenzoquinol
Chromone
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Ether
Polyol
Oxacycle
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038937)

Cellular substructure

Membrane (HMDB: HMDB0038937)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038937)

Source

Exogenous

Food

Food (HMDB: HMDB0038937)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0038937)

Not Available

Nutrient (HMDB: HMDB0038937)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	195 - 197 °C	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	0.0024 g/L	ALOGPS
logP	5.5	ALOGPS
logP	7.79	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	7.65	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	170.24 m³·mol⁻¹	ChemAxon
Polarizability	64.72 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	225.709	30932474
DeepCCS	[M-H]-	223.884	30932474
DeepCCS	[M-2H]-	257.125	30932474
DeepCCS	[M+Na]+	231.341	30932474
AllCCS	[M+H]+	252.5	32859911
AllCCS	[M+H-H2O]+	250.9	32859911
AllCCS	[M+NH4]+	254.0	32859911
AllCCS	[M+Na]+	254.4	32859911
AllCCS	[M-H]-	222.4	32859911
AllCCS	[M+Na-2H]-	224.4	32859911
AllCCS	[M+HCOO]-	226.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Garcilivin B	CC(C)=CC1CC(C)(OC2=C1C=CC1=C2OC2=C(O)C=CC(O)=C2C1=O)\C=C\C1=CC(O)=C2C(=O)C3=C(OC2=C1O)C(O)=CC=C3	7555.9	Standard polar	33892256
Garcilivin B	CC(C)=CC1CC(C)(OC2=C1C=CC1=C2OC2=C(O)C=CC(O)=C2C1=O)\C=C\C1=CC(O)=C2C(=O)C3=C(OC2=C1O)C(O)=CC=C3	4409.7	Standard non polar	33892256
Garcilivin B	CC(C)=CC1CC(C)(OC2=C1C=CC1=C2OC2=C(O)C=CC(O)=C2C1=O)\C=C\C1=CC(O)=C2C(=O)C3=C(OC2=C1O)C(O)=CC=C3	5835.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Garcilivin B,1TMS,isomer #1	CC(C)=CC1CC(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)OC2=C1C=CC1=C2OC2=C(O[Si](C)(C)C)C=CC(O)=C2C1=O	5793.0	Semi standard non polar	33892256
Garcilivin B,1TMS,isomer #2	CC(C)=CC1CC(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)OC2=C1C=CC1=C2OC2=C(O)C=CC(O[Si](C)(C)C)=C2C1=O	5798.4	Semi standard non polar	33892256
Garcilivin B,1TMS,isomer #3	CC(C)=CC1CC(C)(/C=C/C2=CC(O[Si](C)(C)C)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)OC2=C1C=CC1=C2OC2=C(O)C=CC(O)=C2C1=O	5805.8	Semi standard non polar	33892256
Garcilivin B,1TMS,isomer #4	CC(C)=CC1CC(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O[Si](C)(C)C)OC2=C1C=CC1=C2OC2=C(O)C=CC(O)=C2C1=O	5741.9	Semi standard non polar	33892256
Garcilivin B,1TMS,isomer #5	CC(C)=CC1CC(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O[Si](C)(C)C)=C4OC3=C2O)OC2=C1C=CC1=C2OC2=C(O)C=CC(O)=C2C1=O	5807.6	Semi standard non polar	33892256
Garcilivin B,2TMS,isomer #1	CC(C)=CC1CC(C)(/C=C/C2=CC(O[Si](C)(C)C)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)OC2=C1C=CC1=C2OC2=C(O[Si](C)(C)C)C=CC(O)=C2C1=O	5667.2	Semi standard non polar	33892256
Garcilivin B,2TMS,isomer #10	CC(C)=CC1CC(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O[Si](C)(C)C)=C4OC3=C2O[Si](C)(C)C)OC2=C1C=CC1=C2OC2=C(O)C=CC(O)=C2C1=O	5650.4	Semi standard non polar	33892256
Garcilivin B,2TMS,isomer #2	CC(C)=CC1CC(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O[Si](C)(C)C)=C4OC3=C2O)OC2=C1C=CC1=C2OC2=C(O[Si](C)(C)C)C=CC(O)=C2C1=O	5683.1	Semi standard non polar	33892256
Garcilivin B,2TMS,isomer #3	CC(C)=CC1CC(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O[Si](C)(C)C)OC2=C1C=CC1=C2OC2=C(O[Si](C)(C)C)C=CC(O)=C2C1=O	5632.6	Semi standard non polar	33892256
Garcilivin B,2TMS,isomer #4	CC(C)=CC1CC(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)OC2=C1C=CC1=C2OC2=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C2C1=O	5703.8	Semi standard non polar	33892256
Garcilivin B,2TMS,isomer #5	CC(C)=CC1CC(C)(/C=C/C2=CC(O[Si](C)(C)C)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)OC2=C1C=CC1=C2OC2=C(O)C=CC(O[Si](C)(C)C)=C2C1=O	5670.4	Semi standard non polar	33892256
Garcilivin B,2TMS,isomer #6	CC(C)=CC1CC(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O[Si](C)(C)C)=C4OC3=C2O)OC2=C1C=CC1=C2OC2=C(O)C=CC(O[Si](C)(C)C)=C2C1=O	5678.8	Semi standard non polar	33892256
Garcilivin B,2TMS,isomer #7	CC(C)=CC1CC(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O[Si](C)(C)C)OC2=C1C=CC1=C2OC2=C(O)C=CC(O[Si](C)(C)C)=C2C1=O	5628.0	Semi standard non polar	33892256
Garcilivin B,2TMS,isomer #8	CC(C)=CC1CC(C)(/C=C/C2=CC(O[Si](C)(C)C)=C3C(=O)C4=CC=CC(O[Si](C)(C)C)=C4OC3=C2O)OC2=C1C=CC1=C2OC2=C(O)C=CC(O)=C2C1=O	5679.3	Semi standard non polar	33892256
Garcilivin B,2TMS,isomer #9	CC(C)=CC1CC(C)(/C=C/C2=CC(O[Si](C)(C)C)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O[Si](C)(C)C)OC2=C1C=CC1=C2OC2=C(O)C=CC(O)=C2C1=O	5667.4	Semi standard non polar	33892256
Garcilivin B,3TMS,isomer #1	CC(C)=CC1CC(C)(/C=C/C2=CC(O[Si](C)(C)C)=C3C(=O)C4=CC=CC(O[Si](C)(C)C)=C4OC3=C2O)OC2=C1C=CC1=C2OC2=C(O[Si](C)(C)C)C=CC(O)=C2C1=O	5548.6	Semi standard non polar	33892256
Garcilivin B,3TMS,isomer #10	CC(C)=CC1CC(C)(/C=C/C2=CC(O[Si](C)(C)C)=C3C(=O)C4=CC=CC(O[Si](C)(C)C)=C4OC3=C2O[Si](C)(C)C)OC2=C1C=CC1=C2OC2=C(O)C=CC(O)=C2C1=O	5553.8	Semi standard non polar	33892256
Garcilivin B,3TMS,isomer #2	CC(C)=CC1CC(C)(/C=C/C2=CC(O[Si](C)(C)C)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O[Si](C)(C)C)OC2=C1C=CC1=C2OC2=C(O[Si](C)(C)C)C=CC(O)=C2C1=O	5546.8	Semi standard non polar	33892256
Garcilivin B,3TMS,isomer #3	CC(C)=CC1CC(C)(/C=C/C2=CC(O[Si](C)(C)C)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)OC2=C1C=CC1=C2OC2=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C2C1=O	5565.6	Semi standard non polar	33892256
Garcilivin B,3TMS,isomer #4	CC(C)=CC1CC(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O[Si](C)(C)C)=C4OC3=C2O[Si](C)(C)C)OC2=C1C=CC1=C2OC2=C(O[Si](C)(C)C)C=CC(O)=C2C1=O	5541.3	Semi standard non polar	33892256
Garcilivin B,3TMS,isomer #5	CC(C)=CC1CC(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O[Si](C)(C)C)=C4OC3=C2O)OC2=C1C=CC1=C2OC2=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C2C1=O	5579.4	Semi standard non polar	33892256
Garcilivin B,3TMS,isomer #6	CC(C)=CC1CC(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O[Si](C)(C)C)OC2=C1C=CC1=C2OC2=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C2C1=O	5544.3	Semi standard non polar	33892256
Garcilivin B,3TMS,isomer #7	CC(C)=CC1CC(C)(/C=C/C2=CC(O[Si](C)(C)C)=C3C(=O)C4=CC=CC(O[Si](C)(C)C)=C4OC3=C2O)OC2=C1C=CC1=C2OC2=C(O)C=CC(O[Si](C)(C)C)=C2C1=O	5547.5	Semi standard non polar	33892256
Garcilivin B,3TMS,isomer #8	CC(C)=CC1CC(C)(/C=C/C2=CC(O[Si](C)(C)C)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O[Si](C)(C)C)OC2=C1C=CC1=C2OC2=C(O)C=CC(O[Si](C)(C)C)=C2C1=O	5542.5	Semi standard non polar	33892256
Garcilivin B,3TMS,isomer #9	CC(C)=CC1CC(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O[Si](C)(C)C)=C4OC3=C2O[Si](C)(C)C)OC2=C1C=CC1=C2OC2=C(O)C=CC(O[Si](C)(C)C)=C2C1=O	5530.0	Semi standard non polar	33892256
Garcilivin B,1TBDMS,isomer #1	CC(C)=CC1CC(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)OC2=C1C=CC1=C2OC2=C(O[Si](C)(C)C(C)(C)C)C=CC(O)=C2C1=O	5995.7	Semi standard non polar	33892256
Garcilivin B,1TBDMS,isomer #2	CC(C)=CC1CC(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)OC2=C1C=CC1=C2OC2=C(O)C=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	5988.6	Semi standard non polar	33892256
Garcilivin B,1TBDMS,isomer #3	CC(C)=CC1CC(C)(/C=C/C2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)OC2=C1C=CC1=C2OC2=C(O)C=CC(O)=C2C1=O	6009.4	Semi standard non polar	33892256
Garcilivin B,1TBDMS,isomer #4	CC(C)=CC1CC(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O[Si](C)(C)C(C)(C)C)OC2=C1C=CC1=C2OC2=C(O)C=CC(O)=C2C1=O	5958.3	Semi standard non polar	33892256
Garcilivin B,1TBDMS,isomer #5	CC(C)=CC1CC(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O[Si](C)(C)C(C)(C)C)=C4OC3=C2O)OC2=C1C=CC1=C2OC2=C(O)C=CC(O)=C2C1=O	5998.3	Semi standard non polar	33892256
Garcilivin B,2TBDMS,isomer #1	CC(C)=CC1CC(C)(/C=C/C2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)OC2=C1C=CC1=C2OC2=C(O[Si](C)(C)C(C)(C)C)C=CC(O)=C2C1=O	6080.3	Semi standard non polar	33892256
Garcilivin B,2TBDMS,isomer #10	CC(C)=CC1CC(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O[Si](C)(C)C(C)(C)C)=C4OC3=C2O[Si](C)(C)C(C)(C)C)OC2=C1C=CC1=C2OC2=C(O)C=CC(O)=C2C1=O	6066.0	Semi standard non polar	33892256
Garcilivin B,2TBDMS,isomer #2	CC(C)=CC1CC(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O[Si](C)(C)C(C)(C)C)=C4OC3=C2O)OC2=C1C=CC1=C2OC2=C(O[Si](C)(C)C(C)(C)C)C=CC(O)=C2C1=O	6085.9	Semi standard non polar	33892256
Garcilivin B,2TBDMS,isomer #3	CC(C)=CC1CC(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O[Si](C)(C)C(C)(C)C)OC2=C1C=CC1=C2OC2=C(O[Si](C)(C)C(C)(C)C)C=CC(O)=C2C1=O	6072.1	Semi standard non polar	33892256
Garcilivin B,2TBDMS,isomer #4	CC(C)=CC1CC(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)OC2=C1C=CC1=C2OC2=C(O[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	6100.0	Semi standard non polar	33892256
Garcilivin B,2TBDMS,isomer #5	CC(C)=CC1CC(C)(/C=C/C2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)OC2=C1C=CC1=C2OC2=C(O)C=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	6079.8	Semi standard non polar	33892256
Garcilivin B,2TBDMS,isomer #6	CC(C)=CC1CC(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O[Si](C)(C)C(C)(C)C)=C4OC3=C2O)OC2=C1C=CC1=C2OC2=C(O)C=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	6067.3	Semi standard non polar	33892256
Garcilivin B,2TBDMS,isomer #7	CC(C)=CC1CC(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O[Si](C)(C)C(C)(C)C)OC2=C1C=CC1=C2OC2=C(O)C=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	6049.7	Semi standard non polar	33892256
Garcilivin B,2TBDMS,isomer #8	CC(C)=CC1CC(C)(/C=C/C2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=CC=CC(O[Si](C)(C)C(C)(C)C)=C4OC3=C2O)OC2=C1C=CC1=C2OC2=C(O)C=CC(O)=C2C1=O	6069.1	Semi standard non polar	33892256
Garcilivin B,2TBDMS,isomer #9	CC(C)=CC1CC(C)(/C=C/C2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O[Si](C)(C)C(C)(C)C)OC2=C1C=CC1=C2OC2=C(O)C=CC(O)=C2C1=O	6077.2	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 - Garcilivin B GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-1200192000-5eab69295b246b961807	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcilivin B GC-MS (1 TMS) - 70eV, Positive	splash10-004i-2020009000-ce43d2a0d13b79d50451	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcilivin B GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcilivin B GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcilivin B GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcilivin B GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcilivin B GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcilivin B GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcilivin B GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcilivin B GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcilivin B GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcilivin B GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcilivin B GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcilivin B GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcilivin B GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcilivin B GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcilivin B GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcilivin B GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcilivin B GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcilivin B GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcilivin B GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcilivin B GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcilivin B GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcilivin B GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcilivin B GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-10-16	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 - Garcilivin B 10V, Positive-QTOF	splash10-00fr-1029017000-2c2d1ad4a2c631c96b12	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcilivin B 20V, Positive-QTOF	splash10-01u0-3039001000-b6469075709c8d9acd50	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcilivin B 40V, Positive-QTOF	splash10-0api-4297001000-80a7e4b570f512ded59b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcilivin B 10V, Negative-QTOF	splash10-014i-0002009000-f3716b823d254b67560b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcilivin B 20V, Negative-QTOF	splash10-014i-0136029000-786ef994f30ea48fda6c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcilivin B 40V, Negative-QTOF	splash10-052r-1933001000-e54b0047ca6021fcf294	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcilivin B 10V, Negative-QTOF	splash10-014i-0000009000-cdd910a96e18bd8dfdf3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcilivin B 20V, Negative-QTOF	splash10-014i-0045019000-7fca0a3feee04e2cd068	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcilivin B 40V, Negative-QTOF	splash10-0900-0972452000-ddfc7a510eed18718d26	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcilivin B 10V, Positive-QTOF	splash10-00di-0000029000-903fb611e1ee9b30c7ba	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcilivin B 20V, Positive-QTOF	splash10-00dm-1095076000-df5e26796458ae64fd96	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcilivin B 40V, Positive-QTOF	splash10-0a4s-3094012000-6d14d46f344daa790bdd	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB018413

KNApSAcK ID

C00055869

Chemspider ID

35014697

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752495

PDB ID

Not Available

ChEBI ID

Not Available

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 Garcilivin B (HMDB0038937)

MOL for HMDB0038937 (Garcilivin B)

3D MOL for HMDB0038937 (Garcilivin B)

3D SDF for HMDB0038937 (Garcilivin B)

3D-SDF for HMDB0038937 (Garcilivin B)

PDB for HMDB0038937 (Garcilivin B)

3D PDB for HMDB0038937 (Garcilivin B)

SMILES for HMDB0038937 (Garcilivin B)

INCHI for HMDB0038937 (Garcilivin B)

Structure for HMDB0038937 (Garcilivin B)

3D Structure for HMDB0038937 (Garcilivin B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra