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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:01:17 UTC

Update Date

2022-03-07 02:55:05 UTC

HMDB ID

HMDB0036842

Secondary Accession Numbers

HMDB36842

Metabolite Identification

Common Name

Hydratopyrrhoxanthinol

Description

Hydratopyrrhoxanthinol belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review a small amount of articles have been published on Hydratopyrrhoxanthinol.

Structure

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


  Mrv0541 05061309222D          

 43 45  0  0  0  0            999 V2000
    5.4154   -2.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9975    3.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0630    0.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9247   -2.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9558   -2.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420    7.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2262    6.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992    5.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1167    0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4522    1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6016   -0.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9673    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2660   -0.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1468    1.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5714   -1.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3919   -1.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440    5.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2295    5.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8414    2.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3684   -0.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6114    4.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5178   -1.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9814    7.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1132    7.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6619    2.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5480   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440    4.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1689    7.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565    3.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124   -1.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2766    4.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6973   -1.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4171    6.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2295    6.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6738   -0.9081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614    8.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919    4.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2974    6.0228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420    6.4353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    3.2466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 16 15  3  0  0  0  0
 18 17  2  0  0  0  0
 25  1  1  0  0  0  0
 25 13  2  0  0  0  0
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 26 14  2  0  0  0  0
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 27  3  1  0  0  0  0
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 34  4  1  0  0  0  0
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 35  6  1  0  0  0  0
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 40 33  2  0  0  0  0
 41 36  1  0  0  0  0
 42 37  1  0  0  0  0
 43 31  1  0  0  0  0
 43 33  1  0  0  0  0
M  END

HMDB0036842
     RDKit          3D
Hydratopyrrhoxanthinol
 91 93  0  0  0  0  0  0  0  0999 V2000
    8.8261   -2.1259    1.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4367   -0.7824    1.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0867   -0.0447    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1669   -0.5117   -0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4020   -0.9235   -1.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5008   -1.4365   -2.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9560   -2.0699   -3.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1992   -1.3476   -2.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7488   -0.7264   -1.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4263   -0.6108   -0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849    0.0051    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7110    0.1486    0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061309222D          

 43 45  0  0  0  0            999 V2000
    5.4154   -2.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9975    3.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4522    1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6016   -0.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9440    5.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2295    5.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8414    2.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3684   -0.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6114    4.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5178   -1.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9814    7.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1132    7.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7510   -1.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6619    2.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5480   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440    4.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8534   -0.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689    7.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565    3.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124   -1.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2766    4.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6973   -1.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5117    7.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4171    6.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2295    6.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6738   -0.9081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614    8.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919    4.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2974    6.0228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420    6.4353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    3.2466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 16 15  3  0  0  0  0
 18 17  2  0  0  0  0
 25  1  1  0  0  0  0
 25 13  2  0  0  0  0
 25 15  1  0  0  0  0
 26  2  1  0  0  0  0
 26 14  2  0  0  0  0
 26 19  1  0  0  0  0
 27  3  1  0  0  0  0
 27 20  1  0  0  0  0
 28 17  1  0  0  0  0
 28 21  2  0  0  0  0
 29 20  1  0  0  0  0
 29 22  1  0  0  0  0
 30 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31 19  2  0  0  0  0
 31 21  1  0  0  0  0
 32 16  1  0  0  0  0
 32 27  2  0  0  0  0
 33 28  1  0  0  0  0
 34  4  1  0  0  0  0
 34  5  1  0  0  0  0
 34 22  1  0  0  0  0
 34 32  1  0  0  0  0
 35  6  1  0  0  0  0
 35  7  1  0  0  0  0
 35 23  1  0  0  0  0
 36  8  1  0  0  0  0
 36 24  1  0  0  0  0
 37 18  1  0  0  0  0
 37 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 29  1  0  0  0  0
 39 30  1  0  0  0  0
 40 33  2  0  0  0  0
 41 36  1  0  0  0  0
 42 37  1  0  0  0  0
 43 31  1  0  0  0  0
 43 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036842

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(=C/C=C\C=C\C=C(\C)C#CC1=C(C)CC(O)CC1(C)C)\C=C1\OC(=O)C(\C=C\C2(O)C(C)(C)CC(O)CC2(C)O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H48O6/c1-25(15-16-32-27(3)20-29(38)22-34(32,4)5)13-11-9-10-12-14-26(2)19-31-21-28(33(40)43-31)17-18-37(42)35(6,7)23-30(39)24-36(37,8)41/h9-14,17-19,21,29-30,38-39,41-42H,20,22-24H2,1-8H3/b11-9+,12-10-,18-17+,25-13-,26-14+,31-19+

> <INCHI_KEY>
NKLWCOIOKXMOKC-FSEXIHCTSA-N

> <FORMULA>
C37H48O6

> <MOLECULAR_WEIGHT>
588.7734

> <EXACT_MASS>
588.345089268

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
69.28219119711851

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5E)-5-[(2E,4Z,6E,8Z)-11-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-yn-1-ylidene]-3-[(E)-2-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)ethenyl]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
5.80

> <JCHEM_LOGP>
4.706751426

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.459953448540144

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.896781071590663

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1704723592780093

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
180.91050000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5E)-5-[(2E,4Z,6E,8Z)-11-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-yn-1-ylidene]-3-[(E)-2-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)ethenyl]furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036842
     RDKit          3D
Hydratopyrrhoxanthinol
 91 93  0  0  0  0  0  0  0  0999 V2000
    8.8261   -2.1259    1.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4367   -0.7824    1.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0867   -0.0447    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1669   -0.5117   -0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4020   -0.9235   -1.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5008   -1.4365   -2.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9560   -2.0699   -3.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1992   -1.3476   -2.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7488   -0.7264   -1.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4263   -0.6108   -0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849    0.0051    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7110    0.1486    0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798   -0.3137   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411   -0.2294   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0559    0.4030    1.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4546   -0.7732   -1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7704   -0.7866   -1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603   -0.2927   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9318   -0.4832   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0925   -0.0971    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3261   -0.3095    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5043    0.0987    0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9919    0.2514    2.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9749    1.4180    0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5371    2.2333    1.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8421    2.2501   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0586    1.3896   -0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1790    0.5214   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3019    0.5670   -0.9082 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6252   -0.8777   -0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5061   -1.0008    0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8076   -2.3177    0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1021   -1.1400    2.2043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9243   -1.1283   -1.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9221   -1.4959   -2.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5834   -1.3057   -2.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7226    1.3117    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5424    1.9061   -1.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1463    2.2477    1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1816    1.1226    0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4249    0.6032    1.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6439   -0.0726    1.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3714   -0.3438    2.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2392   -2.7050    2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7313   -2.0059    1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9238   -2.6990    0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9769   -1.7595   -4.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9580   -3.1865   -3.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2186   -1.8458   -4.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4906   -1.7267   -3.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4398   -0.3450   -0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7816   -1.0043   -1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7644    0.3713    1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5489    0.6265    1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128   -0.7884   -1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809    0.7958    1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6034    1.3730    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5558   -0.2634    1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9955   -1.2168   -1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3777    0.1596    0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9239    0.3850    1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4833   -0.7895   -0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5086   -0.5514    2.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1056    1.5356    2.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2142    3.0241    1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7268    2.7027    2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2551    3.1392   -0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1954    2.6708    0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2605    1.6878   -0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4324    2.4396   -0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7139    1.0762   -1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4670    0.8290    0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1994    1.2131   -1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2989   -1.1841   -1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4537   -1.5485    0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7867   -2.5471   -0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7764   -2.3289    1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3328   -3.1760    1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4436   -1.5839    2.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5058    2.2913   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2505    2.7473   -1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6823    1.1255   -1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7776    2.3514    2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1000    1.9791    1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0880    3.2613    0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6633    0.4561   -0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6910    2.1177    0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5565    1.4552    2.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8588   -0.3914    0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8393   -1.2462    2.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8273    0.1489    3.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
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 31 32  1  0
 31 33  1  0
 19 34  1  0
 34 35  2  0
 34 36  1  0
  3 37  1  0
 37 38  1  0
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 37 40  1  0
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 43  2  1  0
 36 17  1  0
 31 22  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  7 47  1  0
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  8 50  1  0
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 10 52  1  0
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 42 89  1  0
 43 90  1  0
 43 91  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      10.109  -4.068   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.462   6.382   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.051   0.475   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.659  -4.904   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.851  -4.099   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.812  14.907   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.156  12.957   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.305  10.566   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.551   1.238   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.177   2.645   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.456  -0.008   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.272   3.891   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.830  -1.415   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.741   3.729   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.267  -2.500   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.798  -2.339   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.629   9.970   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.295  10.740   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.304   4.814   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.488  -0.610   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.875   7.525   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.767  -3.263   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.832  14.907   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.211  13.192   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.735  -2.661   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.836   4.975   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.956  -0.771   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.629   8.430   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.393  -1.856   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.315  14.640   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.399   6.060   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.330  -2.178   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.383   7.525   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.235  -3.424   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.822  13.727   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.779  12.013   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.295  12.280   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      19.924  -1.695   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -0.675  15.819   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.918   8.001   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -0.555  11.243   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       3.812  12.013   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       2.859   6.060   0.000  0.00  0.00           O+0
CONECT    1   25                                                            
CONECT    2   26                                                            
CONECT    3   27                                                            
CONECT    4   34                                                            
CONECT    5   34                                                            
CONECT    6   35                                                            
CONECT    7   35                                                            
CONECT    8   36                                                            
CONECT    9   10   11                                                       
CONECT   10    9   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   25                                                       
CONECT   14   12   26                                                       
CONECT   15   16   25                                                       
CONECT   16   15   32                                                       
CONECT   17   18   28                                                       
CONECT   18   17   37                                                       
CONECT   19   26   31                                                       
CONECT   20   27   29                                                       
CONECT   21   28   31                                                       
CONECT   22   29   34                                                       
CONECT   23   30   35                                                       
CONECT   24   30   36                                                       
CONECT   25    1   13   15                                                  
CONECT   26    2   14   19                                                  
CONECT   27    3   20   32                                                  
CONECT   28   17   21   33                                                  
CONECT   29   20   22   38                                                  
CONECT   30   23   24   39                                                  
CONECT   31   19   21   43                                                  
CONECT   32   16   27   34                                                  
CONECT   33   28   40   43                                                  
CONECT   34    4    5   22   32                                             
CONECT   35    6    7   23   37                                             
CONECT   36    8   24   37   41                                             
CONECT   37   18   35   36   42                                             
CONECT   38   29                                                            
CONECT   39   30                                                            
CONECT   40   33                                                            
CONECT   41   36                                                            
CONECT   42   37                                                            
CONECT   43   31   33                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

COMPND    HMDB0036842
HETATM    1  C1  UNL     1       8.826  -2.126   1.401  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.437  -0.782   1.303  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.087  -0.045   0.249  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.167  -0.512  -0.749  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.402  -0.924  -1.585  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.501  -1.436  -2.575  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.956  -2.070  -3.837  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.199  -1.348  -2.367  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.749  -0.726  -1.129  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.426  -0.611  -0.867  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.985   0.005   0.360  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.711   0.149   0.675  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.680  -0.314  -0.211  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.641  -0.229  -0.013  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.056   0.403   1.241  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.455  -0.773  -1.072  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.770  -0.787  -1.056  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.660  -0.293  -0.039  1.00  0.00           C  
HETATM   19  C19 UNL     1      -4.932  -0.483  -0.380  1.00  0.00           C  
HETATM   20  C20 UNL     1      -6.093  -0.097   0.429  1.00  0.00           C  
HETATM   21  C21 UNL     1      -7.326  -0.309   0.043  1.00  0.00           C  
HETATM   22  C22 UNL     1      -8.504   0.099   0.897  1.00  0.00           C  
HETATM   23  O1  UNL     1      -7.992   0.251   2.189  1.00  0.00           O  
HETATM   24  C23 UNL     1      -8.975   1.418   0.432  1.00  0.00           C  
HETATM   25  C24 UNL     1      -9.537   2.233   1.605  1.00  0.00           C  
HETATM   26  C25 UNL     1      -7.842   2.250  -0.140  1.00  0.00           C  
HETATM   27  C26 UNL     1     -10.059   1.390  -0.610  1.00  0.00           C  
HETATM   28  C27 UNL     1     -11.179   0.521  -0.089  1.00  0.00           C  
HETATM   29  O2  UNL     1     -12.302   0.567  -0.908  1.00  0.00           O  
HETATM   30  C28 UNL     1     -10.625  -0.878  -0.053  1.00  0.00           C  
HETATM   31  C29 UNL     1      -9.506  -1.001   0.939  1.00  0.00           C  
HETATM   32  C30 UNL     1      -8.808  -2.318   0.660  1.00  0.00           C  
HETATM   33  O3  UNL     1     -10.102  -1.140   2.204  1.00  0.00           O  
HETATM   34  C31 UNL     1      -4.924  -1.128  -1.671  1.00  0.00           C  
HETATM   35  O4  UNL     1      -5.922  -1.496  -2.375  1.00  0.00           O  
HETATM   36  O5  UNL     1      -3.583  -1.306  -2.069  1.00  0.00           O  
HETATM   37  C32 UNL     1       9.723   1.312   0.177  1.00  0.00           C  
HETATM   38  C33 UNL     1       9.542   1.906  -1.200  1.00  0.00           C  
HETATM   39  C34 UNL     1       9.146   2.248   1.201  1.00  0.00           C  
HETATM   40  C35 UNL     1      11.182   1.123   0.468  1.00  0.00           C  
HETATM   41  C36 UNL     1      11.425   0.603   1.848  1.00  0.00           C  
HETATM   42  O6  UNL     1      12.644  -0.073   1.838  1.00  0.00           O  
HETATM   43  C37 UNL     1      10.371  -0.344   2.344  1.00  0.00           C  
HETATM   44  H1  UNL     1       9.239  -2.705   2.253  1.00  0.00           H  
HETATM   45  H2  UNL     1       7.731  -2.006   1.624  1.00  0.00           H  
HETATM   46  H3  UNL     1       8.924  -2.699   0.454  1.00  0.00           H  
HETATM   47  H4  UNL     1       7.977  -1.759  -4.106  1.00  0.00           H  
HETATM   48  H5  UNL     1       6.958  -3.187  -3.699  1.00  0.00           H  
HETATM   49  H6  UNL     1       6.219  -1.846  -4.647  1.00  0.00           H  
HETATM   50  H7  UNL     1       4.491  -1.727  -3.097  1.00  0.00           H  
HETATM   51  H8  UNL     1       5.440  -0.345  -0.394  1.00  0.00           H  
HETATM   52  H9  UNL     1       2.782  -1.004  -1.627  1.00  0.00           H  
HETATM   53  H10 UNL     1       3.764   0.371   1.062  1.00  0.00           H  
HETATM   54  H11 UNL     1       1.549   0.627   1.628  1.00  0.00           H  
HETATM   55  H12 UNL     1       1.013  -0.788  -1.153  1.00  0.00           H  
HETATM   56  H13 UNL     1      -0.181   0.796   1.857  1.00  0.00           H  
HETATM   57  H14 UNL     1      -1.603   1.373   1.043  1.00  0.00           H  
HETATM   58  H15 UNL     1      -1.556  -0.263   1.968  1.00  0.00           H  
HETATM   59  H16 UNL     1      -0.996  -1.217  -1.972  1.00  0.00           H  
HETATM   60  H17 UNL     1      -3.378   0.160   0.863  1.00  0.00           H  
HETATM   61  H18 UNL     1      -5.924   0.385   1.388  1.00  0.00           H  
HETATM   62  H19 UNL     1      -7.483  -0.789  -0.913  1.00  0.00           H  
HETATM   63  H20 UNL     1      -7.509  -0.551   2.503  1.00  0.00           H  
HETATM   64  H21 UNL     1     -10.106   1.536   2.261  1.00  0.00           H  
HETATM   65  H22 UNL     1     -10.214   3.024   1.268  1.00  0.00           H  
HETATM   66  H23 UNL     1      -8.727   2.703   2.194  1.00  0.00           H  
HETATM   67  H24 UNL     1      -8.255   3.139  -0.691  1.00  0.00           H  
HETATM   68  H25 UNL     1      -7.195   2.671   0.656  1.00  0.00           H  
HETATM   69  H26 UNL     1      -7.261   1.688  -0.903  1.00  0.00           H  
HETATM   70  H27 UNL     1     -10.432   2.440  -0.721  1.00  0.00           H  
HETATM   71  H28 UNL     1      -9.714   1.076  -1.600  1.00  0.00           H  
HETATM   72  H29 UNL     1     -11.467   0.829   0.915  1.00  0.00           H  
HETATM   73  H30 UNL     1     -12.199   1.213  -1.649  1.00  0.00           H  
HETATM   74  H31 UNL     1     -10.299  -1.184  -1.066  1.00  0.00           H  
HETATM   75  H32 UNL     1     -11.454  -1.549   0.246  1.00  0.00           H  
HETATM   76  H33 UNL     1      -8.787  -2.547  -0.442  1.00  0.00           H  
HETATM   77  H34 UNL     1      -7.776  -2.329   1.088  1.00  0.00           H  
HETATM   78  H35 UNL     1      -9.333  -3.176   1.130  1.00  0.00           H  
HETATM   79  H36 UNL     1      -9.444  -1.584   2.812  1.00  0.00           H  
HETATM   80  H37 UNL     1       8.506   2.291  -1.253  1.00  0.00           H  
HETATM   81  H38 UNL     1      10.250   2.747  -1.301  1.00  0.00           H  
HETATM   82  H39 UNL     1       9.682   1.126  -1.970  1.00  0.00           H  
HETATM   83  H40 UNL     1       9.778   2.351   2.107  1.00  0.00           H  
HETATM   84  H41 UNL     1       8.100   1.979   1.493  1.00  0.00           H  
HETATM   85  H42 UNL     1       9.088   3.261   0.753  1.00  0.00           H  
HETATM   86  H43 UNL     1      11.663   0.456  -0.296  1.00  0.00           H  
HETATM   87  H44 UNL     1      11.691   2.118   0.389  1.00  0.00           H  
HETATM   88  H45 UNL     1      11.556   1.455   2.562  1.00  0.00           H  
HETATM   89  H46 UNL     1      12.859  -0.391   0.924  1.00  0.00           H  
HETATM   90  H47 UNL     1      10.839  -1.246   2.798  1.00  0.00           H  
HETATM   91  H48 UNL     1       9.827   0.149   3.188  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3    3   43
CONECT    3    4   37
CONECT    4    5    5    5
CONECT    5    6
CONECT    6    7    8    8
CONECT    7   47   48   49
CONECT    8    9   50
CONECT    9   10   10   51
CONECT   10   11   52
CONECT   11   12   12   53
CONECT   12   13   54
CONECT   13   14   14   55
CONECT   14   15   16
CONECT   15   56   57   58
CONECT   16   17   17   59
CONECT   17   18   36
CONECT   18   19   19   60
CONECT   19   20   34
CONECT   20   21   21   61
CONECT   21   22   62
CONECT   22   23   24   31
CONECT   23   63
CONECT   24   25   26   27
CONECT   25   64   65   66
CONECT   26   67   68   69
CONECT   27   28   70   71
CONECT   28   29   30   72
CONECT   29   73
CONECT   30   31   74   75
CONECT   31   32   33
CONECT   32   76   77   78
CONECT   33   79
CONECT   34   35   35   36
CONECT   37   38   39   40
CONECT   38   80   81   82
CONECT   39   83   84   85
CONECT   40   41   86   87
CONECT   41   42   43   88
CONECT   42   89
CONECT   43   90   91
END

HMDB0036842
     RDKit          3D
Hydratopyrrhoxanthinol
 91 93  0  0  0  0  0  0  0  0999 V2000
    8.8261   -2.1259    1.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4367   -0.7824    1.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0867   -0.0447    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1669   -0.5117   -0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4020   -0.9235   -1.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5008   -1.4365   -2.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9560   -2.0699   -3.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1992   -1.3476   -2.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7488   -0.7264   -1.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4263   -0.6108   -0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849    0.0051    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7110    0.1486    0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798   -0.3137   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411   -0.2294   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0559    0.4030    1.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4546   -0.7732   -1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7704   -0.7866   -1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603   -0.2927   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9318   -0.4832   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0925   -0.0971    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3261   -0.3095    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5043    0.0987    0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9919    0.2514    2.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9749    1.4180    0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5371    2.2333    1.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8421    2.2501   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0586    1.3896   -0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1790    0.5214   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3019    0.5670   -0.9082 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6252   -0.8777   -0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5061   -1.0008    0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8076   -2.3177    0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1021   -1.1400    2.2043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9243   -1.1283   -1.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9221   -1.4959   -2.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5834   -1.3057   -2.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7226    1.3117    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5424    1.9061   -1.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1463    2.2477    1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1816    1.1226    0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4249    0.6032    1.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6439   -0.0726    1.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3714   -0.3438    2.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2392   -2.7050    2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7313   -2.0059    1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9238   -2.6990    0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9769   -1.7595   -4.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9580   -3.1865   -3.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2186   -1.8458   -4.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4906   -1.7267   -3.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4398   -0.3450   -0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7816   -1.0043   -1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7644    0.3713    1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5489    0.6265    1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128   -0.7884   -1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809    0.7958    1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6034    1.3730    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5558   -0.2634    1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9955   -1.2168   -1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3777    0.1596    0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9239    0.3850    1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4833   -0.7895   -0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5086   -0.5514    2.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1056    1.5356    2.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2142    3.0241    1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7268    2.7027    2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2551    3.1392   -0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1954    2.6708    0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2605    1.6878   -0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4324    2.4396   -0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7139    1.0762   -1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4670    0.8290    0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1994    1.2131   -1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2989   -1.1841   -1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4537   -1.5485    0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7867   -2.5471   -0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7764   -2.3289    1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3328   -3.1760    1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4436   -1.5839    2.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5058    2.2913   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2505    2.7473   -1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6823    1.1255   -1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7776    2.3514    2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1000    1.9791    1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0880    3.2613    0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6633    0.4561   -0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6910    2.1177    0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5565    1.4552    2.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8588   -0.3914    0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8393   -1.2462    2.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8273    0.1489    3.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  3  0
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  1 44  1  0
  1 45  1  0
  1 46  1  0
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 43 91  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₇H₄₈O₆

Average Molecular Weight

588.7734

Monoisotopic Molecular Weight

588.345089268

IUPAC Name

(5E)-5-[(2E,4Z,6E,8Z)-11-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-yn-1-ylidene]-3-[(E)-2-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)ethenyl]-2,5-dihydrofuran-2-one

Traditional Name

(5E)-5-[(2E,4Z,6E,8Z)-11-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-yn-1-ylidene]-3-[(E)-2-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)ethenyl]furan-2-one

CAS Registry Number

120416-68-4

SMILES

C\C(=C/C=C\C=C\C=C(\C)C#CC1=C(C)CC(O)CC1(C)C)\C=C1\OC(=O)C(\C=C\C2(O)C(C)(C)CC(O)CC2(C)O)=C1

InChI Identifier

InChI=1S/C37H48O6/c1-25(15-16-32-27(3)20-29(38)22-34(32,4)5)13-11-9-10-12-14-26(2)19-31-21-28(33(40)43-31)17-18-37(42)35(6,7)23-30(39)24-36(37,8)41/h9-14,17-19,21,29-30,38-39,41-42H,20,22-24H2,1-8H3/b11-9+,12-10-,18-17+,25-13-,26-14+,31-19+

InChI Key

NKLWCOIOKXMOKC-FSEXIHCTSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Cyclofarsesane sesquiterpenoid
Sesquiterpenoid
Cyclohexanol
Cyclitol or derivatives
2-furanone
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Enol ester
Carboxylic acid ester
Secondary alcohol
Lactone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Polyol
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036842)
Cell membrane (HMDB: HMDB0036842)

Cellular substructure

Extracellular (HMDB: HMDB0036842)
Membrane (HMDB: HMDB0036842)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036842)

Source

Endogenous

Endogenous (HMDB: HMDB0036842)

Animal

Animal (HMDB: HMDB0036842)

Exogenous

Food

Food (HMDB: HMDB0036842)

Aquatic origin

Mollusk

Blue mussel (FooDB: FOOD00304)
Mollusks (FooDB: FOOD00868)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036842)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036842)

Cellular process

Cell signaling (HMDB: HMDB0036842)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036842)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036842)

Nutrient

Nutrient (HMDB: HMDB0036842)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036842)

Emulsifier (HMDB: HMDB0036842)

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	7.0e-05 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0017 g/L	ALOGPS
logP	5.8	ALOGPS
logP	4.71	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	12.9	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	180.91 m³·mol⁻¹	ChemAxon
Polarizability	69.28 Å³	ChemAxon
Number of Rings	3	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]+	243.15	31661259
DarkChem	[M-H]-	235.657	31661259
DeepCCS	[M+H]+	253.144	30932474
DeepCCS	[M-H]-	251.319	30932474
DeepCCS	[M-2H]-	284.562	30932474
DeepCCS	[M+Na]+	258.75	30932474
AllCCS	[M+H]+	251.1	32859911
AllCCS	[M+H-H2O]+	249.5	32859911
AllCCS	[M+NH4]+	252.6	32859911
AllCCS	[M+Na]+	253.0	32859911
AllCCS	[M-H]-	241.6	32859911
AllCCS	[M+Na-2H]-	246.0	32859911
AllCCS	[M+HCOO]-	251.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hydratopyrrhoxanthinol	C\C(=C/C=C\C=C\C=C(\C)C#CC1=C(C)CC(O)CC1(C)C)\C=C1\OC(=O)C(\C=C\C2(O)C(C)(C)CC(O)CC2(C)O)=C1	6726.4	Standard polar	33892256
Hydratopyrrhoxanthinol	C\C(=C/C=C\C=C\C=C(\C)C#CC1=C(C)CC(O)CC1(C)C)\C=C1\OC(=O)C(\C=C\C2(O)C(C)(C)CC(O)CC2(C)O)=C1	4602.1	Standard non polar	33892256
Hydratopyrrhoxanthinol	C\C(=C/C=C\C=C\C=C(\C)C#CC1=C(C)CC(O)CC1(C)C)\C=C1\OC(=O)C(\C=C\C2(O)C(C)(C)CC(O)CC2(C)O)=C1	4839.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hydratopyrrhoxanthinol,1TMS,isomer #1	CC1=C(C#C/C(C)=C\C=C\C=C/C=C(C)/C=C2\C=C(/C=C/C3(O)C(C)(C)CC(O)CC3(C)O)C(=O)O2)C(C)(C)CC(O[Si](C)(C)C)C1	4646.6	Semi standard non polar	33892256
Hydratopyrrhoxanthinol,1TMS,isomer #2	CC1=C(C#C/C(C)=C\C=C\C=C/C=C(C)/C=C2\C=C(/C=C/C3(O[Si](C)(C)C)C(C)(C)CC(O)CC3(C)O)C(=O)O2)C(C)(C)CC(O)C1	4725.7	Semi standard non polar	33892256
Hydratopyrrhoxanthinol,1TMS,isomer #3	CC1=C(C#C/C(C)=C\C=C\C=C/C=C(C)/C=C2\C=C(/C=C/C3(O)C(C)(C)CC(O[Si](C)(C)C)CC3(C)O)C(=O)O2)C(C)(C)CC(O)C1	4678.0	Semi standard non polar	33892256
Hydratopyrrhoxanthinol,1TMS,isomer #4	CC1=C(C#C/C(C)=C\C=C\C=C/C=C(C)/C=C2\C=C(/C=C/C3(O)C(C)(C)CC(O)CC3(C)O[Si](C)(C)C)C(=O)O2)C(C)(C)CC(O)C1	4659.2	Semi standard non polar	33892256
Hydratopyrrhoxanthinol,2TMS,isomer #1	CC1=C(C#C/C(C)=C\C=C\C=C/C=C(C)/C=C2\C=C(/C=C/C3(O[Si](C)(C)C)C(C)(C)CC(O)CC3(C)O)C(=O)O2)C(C)(C)CC(O[Si](C)(C)C)C1	4579.2	Semi standard non polar	33892256
Hydratopyrrhoxanthinol,2TMS,isomer #2	CC1=C(C#C/C(C)=C\C=C\C=C/C=C(C)/C=C2\C=C(/C=C/C3(O)C(C)(C)CC(O[Si](C)(C)C)CC3(C)O)C(=O)O2)C(C)(C)CC(O[Si](C)(C)C)C1	4537.4	Semi standard non polar	33892256
Hydratopyrrhoxanthinol,2TMS,isomer #3	CC1=C(C#C/C(C)=C\C=C\C=C/C=C(C)/C=C2\C=C(/C=C/C3(O)C(C)(C)CC(O)CC3(C)O[Si](C)(C)C)C(=O)O2)C(C)(C)CC(O[Si](C)(C)C)C1	4516.7	Semi standard non polar	33892256
Hydratopyrrhoxanthinol,2TMS,isomer #4	CC1=C(C#C/C(C)=C\C=C\C=C/C=C(C)/C=C2\C=C(/C=C/C3(O[Si](C)(C)C)C(C)(C)CC(O[Si](C)(C)C)CC3(C)O)C(=O)O2)C(C)(C)CC(O)C1	4620.8	Semi standard non polar	33892256
Hydratopyrrhoxanthinol,2TMS,isomer #5	CC1=C(C#C/C(C)=C\C=C\C=C/C=C(C)/C=C2\C=C(/C=C/C3(O[Si](C)(C)C)C(C)(C)CC(O)CC3(C)O[Si](C)(C)C)C(=O)O2)C(C)(C)CC(O)C1	4608.1	Semi standard non polar	33892256
Hydratopyrrhoxanthinol,2TMS,isomer #6	CC1=C(C#C/C(C)=C\C=C\C=C/C=C(C)/C=C2\C=C(/C=C/C3(O)C(C)(C)CC(O[Si](C)(C)C)CC3(C)O[Si](C)(C)C)C(=O)O2)C(C)(C)CC(O)C1	4567.0	Semi standard non polar	33892256
Hydratopyrrhoxanthinol,3TMS,isomer #1	CC1=C(C#C/C(C)=C\C=C\C=C/C=C(C)/C=C2\C=C(/C=C/C3(O[Si](C)(C)C)C(C)(C)CC(O[Si](C)(C)C)CC3(C)O)C(=O)O2)C(C)(C)CC(O[Si](C)(C)C)C1	4505.1	Semi standard non polar	33892256
Hydratopyrrhoxanthinol,3TMS,isomer #2	CC1=C(C#C/C(C)=C\C=C\C=C/C=C(C)/C=C2\C=C(/C=C/C3(O[Si](C)(C)C)C(C)(C)CC(O)CC3(C)O[Si](C)(C)C)C(=O)O2)C(C)(C)CC(O[Si](C)(C)C)C1	4490.5	Semi standard non polar	33892256
Hydratopyrrhoxanthinol,3TMS,isomer #3	CC1=C(C#C/C(C)=C\C=C\C=C/C=C(C)/C=C2\C=C(/C=C/C3(O)C(C)(C)CC(O[Si](C)(C)C)CC3(C)O[Si](C)(C)C)C(=O)O2)C(C)(C)CC(O[Si](C)(C)C)C1	4446.1	Semi standard non polar	33892256
Hydratopyrrhoxanthinol,3TMS,isomer #4	CC1=C(C#C/C(C)=C\C=C\C=C/C=C(C)/C=C2\C=C(/C=C/C3(O[Si](C)(C)C)C(C)(C)CC(O[Si](C)(C)C)CC3(C)O[Si](C)(C)C)C(=O)O2)C(C)(C)CC(O)C1	4538.1	Semi standard non polar	33892256
Hydratopyrrhoxanthinol,4TMS,isomer #1	CC1=C(C#C/C(C)=C\C=C\C=C/C=C(C)/C=C2\C=C(/C=C/C3(O[Si](C)(C)C)C(C)(C)CC(O[Si](C)(C)C)CC3(C)O[Si](C)(C)C)C(=O)O2)C(C)(C)CC(O[Si](C)(C)C)C1	4420.9	Semi standard non polar	33892256
Hydratopyrrhoxanthinol,1TBDMS,isomer #1	CC1=C(C#C/C(C)=C\C=C\C=C/C=C(C)/C=C2\C=C(/C=C/C3(O)C(C)(C)CC(O)CC3(C)O)C(=O)O2)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1	4878.2	Semi standard non polar	33892256
Hydratopyrrhoxanthinol,1TBDMS,isomer #2	CC1=C(C#C/C(C)=C\C=C\C=C/C=C(C)/C=C2\C=C(/C=C/C3(O[Si](C)(C)C(C)(C)C)C(C)(C)CC(O)CC3(C)O)C(=O)O2)C(C)(C)CC(O)C1	4958.2	Semi standard non polar	33892256
Hydratopyrrhoxanthinol,1TBDMS,isomer #3	CC1=C(C#C/C(C)=C\C=C\C=C/C=C(C)/C=C2\C=C(/C=C/C3(O)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC3(C)O)C(=O)O2)C(C)(C)CC(O)C1	4917.7	Semi standard non polar	33892256
Hydratopyrrhoxanthinol,1TBDMS,isomer #4	CC1=C(C#C/C(C)=C\C=C\C=C/C=C(C)/C=C2\C=C(/C=C/C3(O)C(C)(C)CC(O)CC3(C)O[Si](C)(C)C(C)(C)C)C(=O)O2)C(C)(C)CC(O)C1	4890.7	Semi standard non polar	33892256
Hydratopyrrhoxanthinol,2TBDMS,isomer #1	CC1=C(C#C/C(C)=C\C=C\C=C/C=C(C)/C=C2\C=C(/C=C/C3(O[Si](C)(C)C(C)(C)C)C(C)(C)CC(O)CC3(C)O)C(=O)O2)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1	5053.9	Semi standard non polar	33892256
Hydratopyrrhoxanthinol,2TBDMS,isomer #2	CC1=C(C#C/C(C)=C\C=C\C=C/C=C(C)/C=C2\C=C(/C=C/C3(O)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC3(C)O)C(=O)O2)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1	5006.9	Semi standard non polar	33892256
Hydratopyrrhoxanthinol,2TBDMS,isomer #3	CC1=C(C#C/C(C)=C\C=C\C=C/C=C(C)/C=C2\C=C(/C=C/C3(O)C(C)(C)CC(O)CC3(C)O[Si](C)(C)C(C)(C)C)C(=O)O2)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1	4989.0	Semi standard non polar	33892256
Hydratopyrrhoxanthinol,2TBDMS,isomer #4	CC1=C(C#C/C(C)=C\C=C\C=C/C=C(C)/C=C2\C=C(/C=C/C3(O[Si](C)(C)C(C)(C)C)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC3(C)O)C(=O)O2)C(C)(C)CC(O)C1	5089.9	Semi standard non polar	33892256
Hydratopyrrhoxanthinol,2TBDMS,isomer #5	CC1=C(C#C/C(C)=C\C=C\C=C/C=C(C)/C=C2\C=C(/C=C/C3(O[Si](C)(C)C(C)(C)C)C(C)(C)CC(O)CC3(C)O[Si](C)(C)C(C)(C)C)C(=O)O2)C(C)(C)CC(O)C1	5073.9	Semi standard non polar	33892256
Hydratopyrrhoxanthinol,2TBDMS,isomer #6	CC1=C(C#C/C(C)=C\C=C\C=C/C=C(C)/C=C2\C=C(/C=C/C3(O)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC3(C)O[Si](C)(C)C(C)(C)C)C(=O)O2)C(C)(C)CC(O)C1	5041.0	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 - Hydratopyrrhoxanthinol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-0000290000-a26fbd1c43c94a120ef8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydratopyrrhoxanthinol GC-MS (1 TMS) - 70eV, Positive	splash10-0002-4100049000-9ad5f1c398e30997ee26	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydratopyrrhoxanthinol GC-MS ("Hydratopyrrhoxanthinol,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydratopyrrhoxanthinol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydratopyrrhoxanthinol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydratopyrrhoxanthinol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydratopyrrhoxanthinol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydratopyrrhoxanthinol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydratopyrrhoxanthinol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydratopyrrhoxanthinol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydratopyrrhoxanthinol GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydratopyrrhoxanthinol GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydratopyrrhoxanthinol GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydratopyrrhoxanthinol GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydratopyrrhoxanthinol GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydratopyrrhoxanthinol GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydratopyrrhoxanthinol GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydratopyrrhoxanthinol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydratopyrrhoxanthinol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydratopyrrhoxanthinol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydratopyrrhoxanthinol GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydratopyrrhoxanthinol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydratopyrrhoxanthinol GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydratopyrrhoxanthinol GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydratopyrrhoxanthinol GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-15	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 - Hydratopyrrhoxanthinol 10V, Negative-QTOF	splash10-000i-0101090000-55aa12e39322541348e7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydratopyrrhoxanthinol 20V, Negative-QTOF	splash10-014r-0123090000-8810b73d4218421e4b7d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydratopyrrhoxanthinol 40V, Negative-QTOF	splash10-00di-3922140000-a74253ec905a167b9e9d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydratopyrrhoxanthinol 10V, Negative-QTOF	splash10-000i-0000090000-b43a8589aaec403c4dad	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydratopyrrhoxanthinol 20V, Negative-QTOF	splash10-002r-0131090000-28916decf9ad14525fac	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydratopyrrhoxanthinol 40V, Negative-QTOF	splash10-05g0-0409320000-302c2b740b779aa40c6c	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydratopyrrhoxanthinol 10V, Positive-QTOF	splash10-0uk9-0005190000-4a3d0f37e1c13731c822	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydratopyrrhoxanthinol 20V, Positive-QTOF	splash10-0f89-0509130000-6a8c879b35901fd9c9b1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydratopyrrhoxanthinol 40V, Positive-QTOF	splash10-0zi0-0986220000-0724cc8c9b6e8c7fa0f4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydratopyrrhoxanthinol 10V, Positive-QTOF	splash10-0uki-0000190000-79cdcf575b8f76a6fadf	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydratopyrrhoxanthinol 20V, Positive-QTOF	splash10-0udi-0100290000-0e4cfd248cb1680d151f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydratopyrrhoxanthinol 40V, Positive-QTOF	splash10-007a-0491000000-a6c6d535009dbfb33413	2021-09-25	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

FDB015793

KNApSAcK ID

C00023164

Chemspider ID

35014272

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752063

PDB ID

Not Available

ChEBI ID

176155

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1857481

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Hydratopyrrhoxanthinol (HMDB0036842)

MOL for HMDB0036842 (Hydratopyrrhoxanthinol)

3D MOL for HMDB0036842 (Hydratopyrrhoxanthinol)

3D SDF for HMDB0036842 (Hydratopyrrhoxanthinol)

3D-SDF for HMDB0036842 (Hydratopyrrhoxanthinol)

PDB for HMDB0036842 (Hydratopyrrhoxanthinol)

3D PDB for HMDB0036842 (Hydratopyrrhoxanthinol)

SMILES for HMDB0036842 (Hydratopyrrhoxanthinol)

INCHI for HMDB0036842 (Hydratopyrrhoxanthinol)

Structure for HMDB0036842 (Hydratopyrrhoxanthinol)

3D Structure for HMDB0036842 (Hydratopyrrhoxanthinol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra