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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:03:16 UTC

Update Date

2022-03-07 02:55:06 UTC

HMDB ID

HMDB0036873

Secondary Accession Numbers

HMDB36873

Metabolite Identification

Common Name

Heteroxanthin

Description

Heteroxanthin belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Heteroxanthin.

Structure

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


  Mrv0541 02241220302D          

 44 45  0  0  0  0            999 V2000
   -6.7914   -0.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0765   -0.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3617   -0.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6469   -0.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9321   -0.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2173   -0.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025   -0.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7877   -0.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729   -0.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580   -0.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -0.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -0.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -0.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011   -0.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159   -0.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9307   -0.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6455   -0.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3604   -0.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5076   -0.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2223   -0.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2223   -1.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5076   -1.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7914   -1.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9208    0.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0943    0.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7914    0.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9650   -1.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3782   -2.0087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6469    0.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7877    0.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -1.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6455   -1.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0765    0.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7927    0.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5090    0.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2237    0.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2237    1.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5090    2.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7927    1.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0765    2.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9385    2.0087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0957   -0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9221   -0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9385   -1.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  1 23  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  3  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  2  0  0  0  0
 35 36  1  0  0  0  0
 35 42  1  0  0  0  0
 35 43  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 41  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END

HMDB0036873
     RDKit          3D
Heteroxanthin
100101  0  0  0  0  0  0  0  0999 V2000
   13.1340    2.0990    1.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2231    0.8504    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1662    0.1102   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8926    0.5430    0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8111    0.8940    0.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939    1.3024    1.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3646    2.3400    2.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3968    0.7596    0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0570    1.1745    1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9657    0.6267    0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042    0.9561    1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3829    1.9713    2.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6121    0.3353    0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2419   -0.0760    0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8056   -1.9785   -1.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4691   -1.0692   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8220   -0.6515    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9943   -1.2985    1.3540 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9171    0.8197    0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6020    1.1066    1.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0270    1.6491   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3492    1.3162    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8468    1.0999   -1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.4635   -0.2382   -1.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5387    0.3774   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.0310   -1.8932   -2.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6949   -0.6290   -2.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4905    0.4575   -1.3862 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
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 42 97  1  0
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 44 99  1  0
 44100  1  0
M  END


  Mrv0541 02241220302D          

 44 45  0  0  0  0            999 V2000
   -6.7914   -0.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0765   -0.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6469   -0.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036873

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40(44)38(8,9)27-35(42)28-39(40,10)43/h11-20,23-24,34-35,41-44H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+

> <INCHI_KEY>
ZEXQVPRPMQVOFT-RQCOEWNJSA-N

> <FORMULA>
C40H56O4

> <MOLECULAR_WEIGHT>
600.8702

> <EXACT_MASS>
600.41786028

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
75.27078965614879

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-yn-1-yl]-2,6,6-trimethylcyclohexane-1,2,4-triol

> <ALOGPS_LOGP>
6.87

> <JCHEM_LOGP>
6.588977327333334

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.461484727489076

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.906404809807274

> <JCHEM_PKA_STRONGEST_BASIC>
-1.170472991049218

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
195.39380000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-yn-1-yl]-2,6,6-trimethylcyclohexane-1,2,4-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036873
     RDKit          3D
Heteroxanthin
100101  0  0  0  0  0  0  0  0999 V2000
   13.1340    2.0990    1.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2231    0.8504    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1662    0.1102   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8926    0.5430    0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8111    0.8940    0.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939    1.3024    1.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3646    2.3400    2.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3968    0.7596    0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0570    1.1745    1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9657    0.6267    0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042    0.9561    1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3829    1.9713    2.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6121    0.3353    0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    0.5889    0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2419   -0.0760    0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405    0.2044    0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1550   -0.4318    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892   -1.4126   -1.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5313   -0.1468    0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5726   -0.7290   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9447   -0.4053    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0055   -0.9691   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8056   -1.9785   -1.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3362   -0.5937    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4691   -1.0692   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8220   -0.6515    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9943   -1.2985    1.3540 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9171    0.8197    0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6020    1.1066    1.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0270    1.6491   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3492    1.3162    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8468    1.0999   -1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2492    1.2697   -1.1659 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4635   -0.2382   -1.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9086   -1.1925   -0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0344   -1.8578   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3057   -2.2360   -1.5274 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2191   -1.1460   -0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7941   -0.8015   -2.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1543   -2.0746   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5561   -1.8054   -0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5998   -1.1120    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8454   -1.5508   -0.4193 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5387    0.3774   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    2.8466    0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5886    1.9775    1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1456    2.4863    1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3174    2.8988    2.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6221    3.1030    2.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0367    1.9135    3.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4485    0.0038    0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9475    1.9303    2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1132   -0.1348    0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.8572    2.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053    1.8787    3.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4711    2.9992    1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8335   -0.4002   -0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8664    1.3008    1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5623   -0.7913   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042    0.9277    1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2708   -0.9503   -1.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5889   -2.0329   -1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9998   -2.0835   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7659    0.6024    1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4256   -1.4635   -0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0805    0.3381    0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5025   -1.5398   -2.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0074   -2.6900   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6678   -2.6246   -1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4516    0.1609    0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3972   -1.8264   -1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8082   -0.9849    1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.6425    2.3963   -1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3427    2.2506    0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9915    0.9320    0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2855    2.4310    0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.7938   -0.0720   -2.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3887   -0.6892   -2.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6456   -2.5221    0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5037   -2.5814   -0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8367   -1.1929    0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0310   -1.8932   -2.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0588   -1.5993   -2.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6949   -0.6290   -2.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2559    0.1755   -2.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9711   -1.8792    0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3899   -3.1493   -0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2009   -1.8738   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9350   -1.9196   -1.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4454   -2.8488   -0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5032   -1.2898    1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3811    0.9212    0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4905    0.4575   -1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  3  4  1  0
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  5  6  1  0
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  9 10  2  0
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 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
  3 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44  2  1  0
 35 26  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  7 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  9 52  1  0
 10 53  1  0
 12 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 14 58  1  0
 15 59  1  0
 16 60  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 20 65  1  0
 21 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 25 71  1  0
 27 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 32 81  1  0
 33 82  1  0
 34 83  1  0
 34 84  1  0
 36 85  1  0
 36 86  1  0
 36 87  1  0
 37 88  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
 40 92  1  0
 40 93  1  0
 40 94  1  0
 41 95  1  0
 41 96  1  0
 42 97  1  0
 43 98  1  0
 44 99  1  0
 44100  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -12.677  -0.870   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.343  -0.102   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.009  -0.870   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.674  -0.102   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.340  -0.870   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.006  -0.102   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.671  -0.870   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.337  -0.102   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.003  -0.870   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.668  -0.102   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.666  -0.870   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.000  -0.102   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.334  -0.870   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.669  -0.102   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.003  -0.870   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.337  -0.102   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.672  -0.870   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.006  -0.102   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -14.014  -0.102   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -15.348  -0.870   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -15.348  -2.413   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -14.014  -3.184   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -12.677  -2.413   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -14.785   1.235   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -13.243   1.235   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -12.677   0.672   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -11.135  -2.413   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -11.906  -3.750   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -8.674   1.441   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.337   1.441   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.334  -2.413   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.672  -2.413   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.343   0.672   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.680   1.441   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.017   0.672   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.351   1.441   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.351   2.981   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.017   3.750   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.680   2.981   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.343   3.750   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      16.685   3.750   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      13.245  -0.667   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.788  -0.667   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -16.685  -3.184   0.000  0.00  0.00           O+0
CONECT    1    2   19   23   26                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   29                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   30                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   31                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   32                                                  
CONECT   18   17   33                                                       
CONECT   19    1   20   24   25                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   44                                                  
CONECT   22   21   23                                                       
CONECT   23    1   22   27   28                                             
CONECT   24   19                                                            
CONECT   25   19                                                            
CONECT   26    1                                                            
CONECT   27   23                                                            
CONECT   28   23                                                            
CONECT   29    4                                                            
CONECT   30    8                                                            
CONECT   31   13                                                            
CONECT   32   17                                                            
CONECT   33   18   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36   42   43                                             
CONECT   36   35   37                                                       
CONECT   37   36   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   34   38   40                                                  
CONECT   40   39                                                            
CONECT   41   37                                                            
CONECT   42   35                                                            
CONECT   43   35                                                            
CONECT   44   21                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END

COMPND    HMDB0036873
HETATM    1  C1  UNL     1      13.134   2.099   1.008  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.223   0.850   0.229  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.166   0.110  -0.033  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.893   0.543   0.462  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.811   0.894   0.864  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.494   1.302   1.328  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.365   2.340   2.366  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.397   0.760   0.834  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.057   1.175   1.307  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.966   0.627   0.805  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.604   0.956   1.193  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.383   1.971   2.241  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.612   0.335   0.605  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.221   0.589   0.917  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.242  -0.076   0.281  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.141   0.204   0.620  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.155  -0.432   0.010  1.00  0.00           C  
HETATM   18  C18 UNL     1      -1.789  -1.413  -1.005  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.531  -0.147   0.356  1.00  0.00           C  
HETATM   20  C20 UNL     1      -4.573  -0.729  -0.205  1.00  0.00           C  
HETATM   21  C21 UNL     1      -5.945  -0.405   0.182  1.00  0.00           C  
HETATM   22  C22 UNL     1      -7.006  -0.969  -0.361  1.00  0.00           C  
HETATM   23  C23 UNL     1      -6.806  -1.978  -1.411  1.00  0.00           C  
HETATM   24  C24 UNL     1      -8.336  -0.594   0.081  1.00  0.00           C  
HETATM   25  C25 UNL     1      -9.469  -1.069  -0.375  1.00  0.00           C  
HETATM   26  C26 UNL     1     -10.822  -0.651   0.114  1.00  0.00           C  
HETATM   27  O1  UNL     1     -10.994  -1.299   1.354  1.00  0.00           O  
HETATM   28  C27 UNL     1     -10.917   0.820   0.378  1.00  0.00           C  
HETATM   29  C28 UNL     1     -10.602   1.107   1.837  1.00  0.00           C  
HETATM   30  C29 UNL     1     -10.027   1.649  -0.478  1.00  0.00           C  
HETATM   31  C30 UNL     1     -12.349   1.316   0.189  1.00  0.00           C  
HETATM   32  C31 UNL     1     -12.847   1.100  -1.201  1.00  0.00           C  
HETATM   33  O2  UNL     1     -14.249   1.270  -1.166  1.00  0.00           O  
HETATM   34  C32 UNL     1     -12.463  -0.238  -1.773  1.00  0.00           C  
HETATM   35  C33 UNL     1     -11.909  -1.193  -0.779  1.00  0.00           C  
HETATM   36  C34 UNL     1     -13.034  -1.858  -0.018  1.00  0.00           C  
HETATM   37  O3  UNL     1     -11.306  -2.236  -1.527  1.00  0.00           O  
HETATM   38  C35 UNL     1      12.219  -1.146  -0.810  1.00  0.00           C  
HETATM   39  C36 UNL     1      11.794  -0.802  -2.244  1.00  0.00           C  
HETATM   40  C37 UNL     1      11.154  -2.075  -0.258  1.00  0.00           C  
HETATM   41  C38 UNL     1      13.556  -1.805  -0.788  1.00  0.00           C  
HETATM   42  C39 UNL     1      14.600  -1.112   0.025  1.00  0.00           C  
HETATM   43  O4  UNL     1      15.845  -1.551  -0.419  1.00  0.00           O  
HETATM   44  C40 UNL     1      14.539   0.377  -0.298  1.00  0.00           C  
HETATM   45  H1  UNL     1      12.615   2.847   0.377  1.00  0.00           H  
HETATM   46  H2  UNL     1      12.589   1.977   1.967  1.00  0.00           H  
HETATM   47  H3  UNL     1      14.146   2.486   1.228  1.00  0.00           H  
HETATM   48  H4  UNL     1       9.317   2.899   2.536  1.00  0.00           H  
HETATM   49  H5  UNL     1       7.622   3.103   2.008  1.00  0.00           H  
HETATM   50  H6  UNL     1       8.037   1.913   3.335  1.00  0.00           H  
HETATM   51  H7  UNL     1       7.448   0.004   0.077  1.00  0.00           H  
HETATM   52  H8  UNL     1       5.947   1.930   2.062  1.00  0.00           H  
HETATM   53  H9  UNL     1       5.113  -0.135   0.036  1.00  0.00           H  
HETATM   54  H10 UNL     1       2.400   1.857   2.688  1.00  0.00           H  
HETATM   55  H11 UNL     1       4.205   1.879   3.007  1.00  0.00           H  
HETATM   56  H12 UNL     1       3.471   2.999   1.796  1.00  0.00           H  
HETATM   57  H13 UNL     1       2.833  -0.400  -0.147  1.00  0.00           H  
HETATM   58  H14 UNL     1       0.866   1.301   1.647  1.00  0.00           H  
HETATM   59  H15 UNL     1       0.562  -0.791  -0.457  1.00  0.00           H  
HETATM   60  H16 UNL     1      -1.404   0.928   1.369  1.00  0.00           H  
HETATM   61  H17 UNL     1      -1.271  -0.950  -1.877  1.00  0.00           H  
HETATM   62  H18 UNL     1      -2.589  -2.033  -1.413  1.00  0.00           H  
HETATM   63  H19 UNL     1      -1.000  -2.084  -0.554  1.00  0.00           H  
HETATM   64  H20 UNL     1      -3.766   0.602   1.137  1.00  0.00           H  
HETATM   65  H21 UNL     1      -4.426  -1.463  -0.974  1.00  0.00           H  
HETATM   66  H22 UNL     1      -6.080   0.338   0.954  1.00  0.00           H  
HETATM   67  H23 UNL     1      -6.502  -1.540  -2.384  1.00  0.00           H  
HETATM   68  H24 UNL     1      -6.007  -2.690  -1.042  1.00  0.00           H  
HETATM   69  H25 UNL     1      -7.668  -2.625  -1.619  1.00  0.00           H  
HETATM   70  H26 UNL     1      -8.452   0.161   0.879  1.00  0.00           H  
HETATM   71  H27 UNL     1      -9.397  -1.826  -1.178  1.00  0.00           H  
HETATM   72  H28 UNL     1     -11.808  -0.985   1.824  1.00  0.00           H  
HETATM   73  H29 UNL     1     -10.268   0.209   2.398  1.00  0.00           H  
HETATM   74  H30 UNL     1      -9.789   1.855   1.876  1.00  0.00           H  
HETATM   75  H31 UNL     1     -11.453   1.574   2.383  1.00  0.00           H  
HETATM   76  H32 UNL     1      -9.493   1.089  -1.273  1.00  0.00           H  
HETATM   77  H33 UNL     1     -10.643   2.396  -1.025  1.00  0.00           H  
HETATM   78  H34 UNL     1      -9.343   2.251   0.154  1.00  0.00           H  
HETATM   79  H35 UNL     1     -12.992   0.932   0.995  1.00  0.00           H  
HETATM   80  H36 UNL     1     -12.285   2.431   0.366  1.00  0.00           H  
HETATM   81  H37 UNL     1     -12.463   1.921  -1.846  1.00  0.00           H  
HETATM   82  H38 UNL     1     -14.602   1.390  -2.095  1.00  0.00           H  
HETATM   83  H39 UNL     1     -11.794  -0.072  -2.667  1.00  0.00           H  
HETATM   84  H40 UNL     1     -13.389  -0.689  -2.191  1.00  0.00           H  
HETATM   85  H41 UNL     1     -12.646  -2.522   0.794  1.00  0.00           H  
HETATM   86  H42 UNL     1     -13.504  -2.581  -0.749  1.00  0.00           H  
HETATM   87  H43 UNL     1     -13.837  -1.193   0.292  1.00  0.00           H  
HETATM   88  H44 UNL     1     -11.031  -1.893  -2.421  1.00  0.00           H  
HETATM   89  H45 UNL     1      12.059  -1.599  -2.951  1.00  0.00           H  
HETATM   90  H46 UNL     1      10.695  -0.629  -2.207  1.00  0.00           H  
HETATM   91  H47 UNL     1      12.256   0.175  -2.504  1.00  0.00           H  
HETATM   92  H48 UNL     1      10.971  -1.879   0.827  1.00  0.00           H  
HETATM   93  H49 UNL     1      11.390  -3.149  -0.447  1.00  0.00           H  
HETATM   94  H50 UNL     1      10.201  -1.874  -0.778  1.00  0.00           H  
HETATM   95  H51 UNL     1      13.935  -1.920  -1.829  1.00  0.00           H  
HETATM   96  H52 UNL     1      13.445  -2.849  -0.368  1.00  0.00           H  
HETATM   97  H53 UNL     1      14.503  -1.290   1.110  1.00  0.00           H  
HETATM   98  H54 UNL     1      16.395  -1.783   0.364  1.00  0.00           H  
HETATM   99  H55 UNL     1      15.381   0.921   0.126  1.00  0.00           H  
HETATM  100  H56 UNL     1      14.490   0.458  -1.386  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3    3   44
CONECT    3    4   38
CONECT    4    5    5    5
CONECT    5    6
CONECT    6    7    8    8
CONECT    7   48   49   50
CONECT    8    9   51
CONECT    9   10   10   52
CONECT   10   11   53
CONECT   11   12   13   13
CONECT   12   54   55   56
CONECT   13   14   57
CONECT   14   15   15   58
CONECT   15   16   59
CONECT   16   17   17   60
CONECT   17   18   19
CONECT   18   61   62   63
CONECT   19   20   20   64
CONECT   20   21   65
CONECT   21   22   22   66
CONECT   22   23   24
CONECT   23   67   68   69
CONECT   24   25   25   70
CONECT   25   26   71
CONECT   26   27   28   35
CONECT   27   72
CONECT   28   29   30   31
CONECT   29   73   74   75
CONECT   30   76   77   78
CONECT   31   32   79   80
CONECT   32   33   34   81
CONECT   33   82
CONECT   34   35   83   84
CONECT   35   36   37
CONECT   36   85   86   87
CONECT   37   88
CONECT   38   39   40   41
CONECT   39   89   90   91
CONECT   40   92   93   94
CONECT   41   42   95   96
CONECT   42   43   44   97
CONECT   43   98
CONECT   44   99  100
END

HMDB0036873
     RDKit          3D
Heteroxanthin
100101  0  0  0  0  0  0  0  0999 V2000
   13.1340    2.0990    1.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2231    0.8504    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1662    0.1102   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8926    0.5430    0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8111    0.8940    0.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939    1.3024    1.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3646    2.3400    2.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3968    0.7596    0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0570    1.1745    1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9657    0.6267    0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042    0.9561    1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3829    1.9713    2.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6121    0.3353    0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    0.5889    0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2419   -0.0760    0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405    0.2044    0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1550   -0.4318    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892   -1.4126   -1.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5313   -0.1468    0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5726   -0.7290   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9447   -0.4053    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0055   -0.9691   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8056   -1.9785   -1.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3362   -0.5937    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4691   -1.0692   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8220   -0.6515    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9943   -1.2985    1.3540 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9171    0.8197    0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6020    1.1066    1.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0270    1.6491   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3492    1.3162    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8468    1.0999   -1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2492    1.2697   -1.1659 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4635   -0.2382   -1.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9086   -1.1925   -0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0344   -1.8578   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3057   -2.2360   -1.5274 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2191   -1.1460   -0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7941   -0.8015   -2.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1543   -2.0746   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5561   -1.8054   -0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5998   -1.1120    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8454   -1.5508   -0.4193 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5387    0.3774   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    2.8466    0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5886    1.9775    1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1456    2.4863    1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3174    2.8988    2.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6221    3.1030    2.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0367    1.9135    3.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4485    0.0038    0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9475    1.9303    2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1132   -0.1348    0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.8572    2.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053    1.8787    3.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4711    2.9992    1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8335   -0.4002   -0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8664    1.3008    1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5623   -0.7913   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042    0.9277    1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2708   -0.9503   -1.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5889   -2.0329   -1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9998   -2.0835   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7659    0.6024    1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4256   -1.4635   -0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0805    0.3381    0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5025   -1.5398   -2.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0074   -2.6900   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6678   -2.6246   -1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4516    0.1609    0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3972   -1.8264   -1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8082   -0.9849    1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2681    0.2087    2.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7890    1.8551    1.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4532    1.5738    2.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4926    1.0890   -1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6425    2.3963   -1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3427    2.2506    0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9915    0.9320    0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2855    2.4310    0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4633    1.9211   -1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6018    1.3901   -2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7938   -0.0720   -2.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3887   -0.6892   -2.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6456   -2.5221    0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5037   -2.5814   -0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8367   -1.1929    0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0310   -1.8932   -2.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0588   -1.5993   -2.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6949   -0.6290   -2.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2559    0.1755   -2.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9711   -1.8792    0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3899   -3.1493   -0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2009   -1.8738   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9350   -1.9196   -1.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4454   -2.8488   -0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5032   -1.2898    1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3951   -1.7828    0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3811    0.9212    0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4905    0.4575   -1.3862 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
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3S,3'r,5R,6R)-7',8'-didehydro-5,6-dihydro-3,3',5,6-Tetrahydroxy-beta,beta-carotene	HMDB
7',8'-didehydro-5,6-dihydro-b,b-Carotene-3,3',5,6-tetrol	HMDB

Chemical Formula

C₄₀H₅₆O₄

Average Molecular Weight

600.8702

Monoisotopic Molecular Weight

600.41786028

IUPAC Name

1-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-yn-1-yl]-2,6,6-trimethylcyclohexane-1,2,4-triol

Traditional Name

1-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-yn-1-yl]-2,6,6-trimethylcyclohexane-1,2,4-triol

CAS Registry Number

29488-00-4

SMILES

C\C(\C=C\C=C(/C)\C=C\C1(O)C(C)(C)CC(O)CC1(C)O)=C/C=C/C=C(\C)/C=C/C=C(\C)C#CC1=C(C)CC(O)CC1(C)C

InChI Identifier

InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40(44)38(8,9)27-35(42)28-39(40,10)43/h11-20,23-24,34-35,41-44H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+

InChI Key

ZEXQVPRPMQVOFT-RQCOEWNJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cyclohexanol
Cyclitol or derivatives
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036873)

Source

Endogenous

Endogenous (HMDB: HMDB0036873)

Plant

Plant (HMDB: HMDB0036873)

Animal

Animal (HMDB: HMDB0036873)

Exogenous

Food

Food (HMDB: HMDB0036873)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Vegetable

Root vegetable

Red beetroot (FooDB: FOOD00264)

Aquatic origin

Mollusk

Mollusks (FooDB: FOOD00868)

Exogenous (HMDB: HMDB0036873)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036873)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036873)

Lipid metabolism pathway (HMDB: HMDB0036873)

Cellular process

Cell signaling (HMDB: HMDB0036873)

Biochemical process

Lipid transport (HMDB: HMDB0036873)

Role

Biological role

Energy source (HMDB: HMDB0036873)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036873)

Laboratory chemical

Laboratory chemical (HMDB: HMDB0036873)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	> 300 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-0.89	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0013 g/L	ALOGPS
logP	6.87	ALOGPS
logP	6.59	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	12.91	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.92 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	195.39 m³·mol⁻¹	ChemAxon
Polarizability	75.27 Å³	ChemAxon
Number of Rings	2	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
DarkChem	[M+H]+	258.447	31661259
DarkChem	[M-H]-	252.894	31661259
DeepCCS	[M+H]+	260.62	30932474
DeepCCS	[M-H]-	258.768	30932474
DeepCCS	[M-2H]-	292.01	30932474
DeepCCS	[M+Na]+	266.361	30932474
AllCCS	[M+H]+	265.2	32859911
AllCCS	[M+H-H2O]+	263.6	32859911
AllCCS	[M+NH4]+	266.6	32859911
AllCCS	[M+Na]+	267.0	32859911
AllCCS	[M-H]-	241.2	32859911
AllCCS	[M+Na-2H]-	245.8	32859911
AllCCS	[M+HCOO]-	251.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Heteroxanthin	C\C(\C=C\C=C(/C)\C=C\C1(O)C(C)(C)CC(O)CC1(C)O)=C/C=C/C=C(\C)/C=C/C=C(\C)C#CC1=C(C)CC(O)CC1(C)C	6419.7	Standard polar	33892256
Heteroxanthin	C\C(\C=C\C=C(/C)\C=C\C1(O)C(C)(C)CC(O)CC1(C)O)=C/C=C/C=C(\C)/C=C/C=C(\C)C#CC1=C(C)CC(O)CC1(C)C	4741.3	Standard non polar	33892256
Heteroxanthin	C\C(\C=C\C=C(/C)\C=C\C1(O)C(C)(C)CC(O)CC1(C)O)=C/C=C/C=C(\C)/C=C/C=C(\C)C#CC1=C(C)CC(O)CC1(C)C	4580.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Heteroxanthin,1TMS,isomer #1	CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2(O[Si](C)(C)C)C(C)(C)CC(O)CC2(C)O)C(C)(C)CC(O)C1	4809.5	Semi standard non polar	33892256
Heteroxanthin,1TMS,isomer #2	CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2(O)C(C)(C)CC(O[Si](C)(C)C)CC2(C)O)C(C)(C)CC(O)C1	4819.9	Semi standard non polar	33892256
Heteroxanthin,1TMS,isomer #3	CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2(O)C(C)(C)CC(O)CC2(C)O[Si](C)(C)C)C(C)(C)CC(O)C1	4758.4	Semi standard non polar	33892256
Heteroxanthin,1TMS,isomer #4	CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2(O)C(C)(C)CC(O)CC2(C)O)C(C)(C)CC(O[Si](C)(C)C)C1	4810.7	Semi standard non polar	33892256
Heteroxanthin,2TMS,isomer #1	CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2(O[Si](C)(C)C)C(C)(C)CC(O[Si](C)(C)C)CC2(C)O)C(C)(C)CC(O)C1	4729.7	Semi standard non polar	33892256
Heteroxanthin,2TMS,isomer #2	CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2(O[Si](C)(C)C)C(C)(C)CC(O)CC2(C)O[Si](C)(C)C)C(C)(C)CC(O)C1	4729.8	Semi standard non polar	33892256
Heteroxanthin,2TMS,isomer #3	CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2(O[Si](C)(C)C)C(C)(C)CC(O)CC2(C)O)C(C)(C)CC(O[Si](C)(C)C)C1	4712.3	Semi standard non polar	33892256
Heteroxanthin,2TMS,isomer #4	CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2(O)C(C)(C)CC(O[Si](C)(C)C)CC2(C)O[Si](C)(C)C)C(C)(C)CC(O)C1	4685.5	Semi standard non polar	33892256
Heteroxanthin,2TMS,isomer #5	CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2(O)C(C)(C)CC(O[Si](C)(C)C)CC2(C)O)C(C)(C)CC(O[Si](C)(C)C)C1	4711.3	Semi standard non polar	33892256
Heteroxanthin,2TMS,isomer #6	CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2(O)C(C)(C)CC(O)CC2(C)O[Si](C)(C)C)C(C)(C)CC(O[Si](C)(C)C)C1	4664.3	Semi standard non polar	33892256
Heteroxanthin,3TMS,isomer #1	CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2(O[Si](C)(C)C)C(C)(C)CC(O[Si](C)(C)C)CC2(C)O[Si](C)(C)C)C(C)(C)CC(O)C1	4653.8	Semi standard non polar	33892256
Heteroxanthin,3TMS,isomer #2	CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2(O[Si](C)(C)C)C(C)(C)CC(O[Si](C)(C)C)CC2(C)O)C(C)(C)CC(O[Si](C)(C)C)C1	4627.5	Semi standard non polar	33892256
Heteroxanthin,3TMS,isomer #3	CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2(O[Si](C)(C)C)C(C)(C)CC(O)CC2(C)O[Si](C)(C)C)C(C)(C)CC(O[Si](C)(C)C)C1	4629.7	Semi standard non polar	33892256
Heteroxanthin,3TMS,isomer #4	CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2(O)C(C)(C)CC(O[Si](C)(C)C)CC2(C)O[Si](C)(C)C)C(C)(C)CC(O[Si](C)(C)C)C1	4585.1	Semi standard non polar	33892256
Heteroxanthin,4TMS,isomer #1	CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2(O[Si](C)(C)C)C(C)(C)CC(O[Si](C)(C)C)CC2(C)O[Si](C)(C)C)C(C)(C)CC(O[Si](C)(C)C)C1	4568.9	Semi standard non polar	33892256
Heteroxanthin,1TBDMS,isomer #1	CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2(O[Si](C)(C)C(C)(C)C)C(C)(C)CC(O)CC2(C)O)C(C)(C)CC(O)C1	5033.6	Semi standard non polar	33892256
Heteroxanthin,1TBDMS,isomer #2	CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2(O)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC2(C)O)C(C)(C)CC(O)C1	5057.4	Semi standard non polar	33892256
Heteroxanthin,1TBDMS,isomer #3	CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2(O)C(C)(C)CC(O)CC2(C)O[Si](C)(C)C(C)(C)C)C(C)(C)CC(O)C1	4991.3	Semi standard non polar	33892256
Heteroxanthin,1TBDMS,isomer #4	CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2(O)C(C)(C)CC(O)CC2(C)O)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1	5044.4	Semi standard non polar	33892256
Heteroxanthin,2TBDMS,isomer #1	CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2(O[Si](C)(C)C(C)(C)C)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC2(C)O)C(C)(C)CC(O)C1	5188.9	Semi standard non polar	33892256
Heteroxanthin,2TBDMS,isomer #2	CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2(O[Si](C)(C)C(C)(C)C)C(C)(C)CC(O)CC2(C)O[Si](C)(C)C(C)(C)C)C(C)(C)CC(O)C1	5187.0	Semi standard non polar	33892256
Heteroxanthin,2TBDMS,isomer #3	CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2(O[Si](C)(C)C(C)(C)C)C(C)(C)CC(O)CC2(C)O)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1	5181.5	Semi standard non polar	33892256
Heteroxanthin,2TBDMS,isomer #4	CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2(O)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC2(C)O[Si](C)(C)C(C)(C)C)C(C)(C)CC(O)C1	5150.0	Semi standard non polar	33892256
Heteroxanthin,2TBDMS,isomer #5	CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2(O)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC2(C)O)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1	5184.0	Semi standard non polar	33892256
Heteroxanthin,2TBDMS,isomer #6	CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2(O)C(C)(C)CC(O)CC2(C)O[Si](C)(C)C(C)(C)C)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1	5136.7	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 - Heteroxanthin GC-MS (Non-derivatized) - 70eV, Positive	splash10-053l-2000090000-b84c4611e7bc5359a313	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heteroxanthin GC-MS (1 TMS) - 70eV, Positive	splash10-0a4i-1000019000-18b6c40e162b6372fc00	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heteroxanthin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heteroxanthin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heteroxanthin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heteroxanthin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heteroxanthin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heteroxanthin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heteroxanthin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heteroxanthin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heteroxanthin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heteroxanthin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heteroxanthin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heteroxanthin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heteroxanthin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heteroxanthin GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heteroxanthin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heteroxanthin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heteroxanthin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heteroxanthin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heteroxanthin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heteroxanthin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heteroxanthin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heteroxanthin GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heteroxanthin GC-MS (TBDMS_2_5) - 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 - Heteroxanthin 10V, Positive-QTOF	splash10-00lr-0001291000-ae6d1a06cdb71a935f8f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heteroxanthin 20V, Positive-QTOF	splash10-02aj-0757690000-eca58039845130930119	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heteroxanthin 40V, Positive-QTOF	splash10-0ika-1988520000-4a519d56f6c0d4104893	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heteroxanthin 10V, Negative-QTOF	splash10-0002-0100090000-103fd4cdfa317c670c66	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heteroxanthin 20V, Negative-QTOF	splash10-001j-0100190000-6fd407cc26853723fffb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heteroxanthin 40V, Negative-QTOF	splash10-0a4j-6701690000-5b5acf99c8ad2860aab3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heteroxanthin 10V, Positive-QTOF	splash10-0gc3-0102191000-875a3f8d6dd5a305d580	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heteroxanthin 20V, Positive-QTOF	splash10-014i-1034390000-7580d2e6a9bc5c8a491b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heteroxanthin 40V, Positive-QTOF	splash10-03fs-0229100000-61346b726d5335fc13ad	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heteroxanthin 10V, Negative-QTOF	splash10-0002-0101090000-e9a47ff1eca07c6a5d2f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heteroxanthin 20V, Negative-QTOF	splash10-0002-0203290000-fefc3723e172d7bd2725	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heteroxanthin 40V, Negative-QTOF	splash10-05gu-1119030000-5c2844cd44507d9b5429	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
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

FDB015829

KNApSAcK ID

C00022925

Chemspider ID

35014287

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14034165

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

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 Heteroxanthin (HMDB0036873)

MOL for HMDB0036873 (Heteroxanthin)

3D MOL for HMDB0036873 (Heteroxanthin)

3D SDF for HMDB0036873 (Heteroxanthin)

3D-SDF for HMDB0036873 (Heteroxanthin)

PDB for HMDB0036873 (Heteroxanthin)

3D PDB for HMDB0036873 (Heteroxanthin)

SMILES for HMDB0036873 (Heteroxanthin)

INCHI for HMDB0036873 (Heteroxanthin)

Structure for HMDB0036873 (Heteroxanthin)

3D Structure for HMDB0036873 (Heteroxanthin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra