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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:03:29 UTC

Update Date

2022-03-07 02:55:06 UTC

HMDB ID

HMDB0036876

Secondary Accession Numbers

HMDB36876

Metabolite Identification

Common Name

Auroxanthin

Description

Auroxanthin belongs to the class of organic compounds known as tetraterpenoids. These are terpenoid molecules containing 10 consecutively linked isoprene units. Based on a literature review a small amount of articles have been published on Auroxanthin.

Structure

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


  Mrv0541 05061309232D          

 44 47  0  0  0  0            999 V2000
    4.7788    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2538    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2492    0.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7189    0.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075    0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9132    2.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    2.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6038    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7788    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9182    2.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2458    0.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9603    1.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3663    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8413    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9603    0.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2538    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5313    1.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5313    0.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6747    0.4087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0743    2.8656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 27  1  1  0  0  0  0
 27 15  2  0  0  0  0
 27 17  1  0  0  0  0
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 28 16  2  0  0  0  0
 28 18  1  0  0  0  0
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 29 19  2  0  0  0  0
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 31 23  1  0  0  0  0
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 32 26  1  0  0  0  0
 33 21  1  0  0  0  0
 33 29  1  0  0  0  0
 34 22  1  0  0  0  0
 34 30  1  0  0  0  0
 35 21  2  0  0  0  0
 36 22  2  0  0  0  0
 37  5  1  0  0  0  0
 37  6  1  0  0  0  0
 37 23  1  0  0  0  0
 37 35  1  0  0  0  0
 38  7  1  0  0  0  0
 38  8  1  0  0  0  0
 38 24  1  0  0  0  0
 38 36  1  0  0  0  0
 39  9  1  0  0  0  0
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 40 10  1  0  0  0  0
 40 26  1  0  0  0  0
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 41 31  1  0  0  0  0
 42 32  1  0  0  0  0
 43 33  1  0  0  0  0
 43 39  1  0  0  0  0
 44 34  1  0  0  0  0
 44 40  1  0  0  0  0
M  END

HMDB0036876
     RDKit          3D
Auroxanthin
100103  0  0  0  0  0  0  0  0999 V2000
    5.8575   -0.5456    2.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4120    0.2189    1.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0490    2.4966    0.8476 O   0  0  0  0  0  0  0  0  0  0  0  0
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 43100  1  0
M  END


  Mrv0541 05061309232D          

 44 47  0  0  0  0            999 V2000
    4.7788    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1075    0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9132    2.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    2.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6038    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7788    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9182    2.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2458    0.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9603    1.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3663    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5313    1.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5313    0.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2458    2.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6747    0.4087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0743    2.8656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 27  1  1  0  0  0  0
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 38  7  1  0  0  0  0
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 44 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036876

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(\C=C\C=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1)=C/C=C\C=C(/C)\C=C/C=C(/C)C1OC2(C)CC(O)CC(C)(C)C2=C1

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

> <INCHI_KEY>
YLUSVJDFTAATNS-CDQXKQFZSA-N

> <FORMULA>
C40H56O4

> <MOLECULAR_WEIGHT>
600.8702

> <EXACT_MASS>
600.41786028

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
71.14046141032806

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2Z,4E,6E,8Z,10E,12Z,14Z)-15-(6-hydroxy-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol

> <ALOGPS_LOGP>
8.13

> <JCHEM_LOGP>
6.715307937333332

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.429988922453276

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.827928931125314

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7423933654223616

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
192.07659999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.16e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2Z,4E,6E,8Z,10E,12Z,14Z)-15-(6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036876
     RDKit          3D
Auroxanthin
100103  0  0  0  0  0  0  0  0999 V2000
    5.8575   -0.5456    2.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4120    0.2189    1.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1954    0.0235    0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497    0.5234   -0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445    0.1923   -0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5774   -0.6199    0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0365   -0.5210    2.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3762   -1.2312    0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212   -2.0403    1.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1378   -2.6855    1.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0716   -2.7555    0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1170   -3.3727    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9580   -4.3397    1.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2658   -4.0901    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4455   -3.5008   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6587   -4.1640   -0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7878   -3.4693   -0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0519   -4.2659   -0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8989   -2.0732   -0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6570   -1.1088   -1.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4950    0.0681   -0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2350    1.4817   -1.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6385    1.6402   -2.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8268    1.9641   -1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1606    2.3590   -0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3131    1.5723    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0490    2.4966    0.8476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8749    0.4582    1.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5789   -0.1229    0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3697    0.4230    1.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5343   -1.4937    0.7957 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4005    0.9883    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5076    0.2781   -0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3619    1.2143   -0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6757    1.3082   -1.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2502   -0.1096   -1.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7473    2.0009   -2.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6443    1.9793   -0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0600    3.1109    0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7949    3.2379    1.5882 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6037    3.0340    0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7528    2.5384   -0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7483    3.5992   -1.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4236    2.2504   -0.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9297   -0.6449    2.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3390   -1.4699    2.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5074    0.1422    3.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7872   -0.8912    1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767    1.1595   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528    0.5781   -1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2774   -1.4697    2.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6143    0.3785    2.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0384   -0.2417    2.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1892   -1.1114   -0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219   -2.1011    2.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3433   -3.2446    2.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9087   -2.0433   -0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2045   -3.4925    2.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7543   -5.0164    1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0146   -4.7523    1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2986   -5.1512   -0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3915   -2.4287   -0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7325   -5.2502   -0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8752   -3.5955   -1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1813   -4.9817   -0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7599   -4.8834   -1.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1164   -1.9605   -0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5957   -1.3006   -2.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7782    1.2811   -3.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8363    2.6988   -2.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5627    1.0900   -2.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4702    2.3351   -2.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1224    1.2125   -0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8046    2.9186   -0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6744    3.0650   -1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6729    3.0028    0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9655    1.1983   -0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0182    2.2564    0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6973   -0.3009    0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8411    0.7299    2.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4570   -0.0951    0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2185    1.5000    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4485    0.1008    2.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1352    1.2130    1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5722   -0.7637   -0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3679    0.0127   -1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0050   -0.4803   -2.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9167   -0.7634   -0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8378    2.1255   -3.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3770    2.9328   -2.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3764    1.3454   -3.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5107    2.2685   -0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9012    1.1609    0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2546    4.1080   -0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2835    2.7530    2.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1660    3.3655   -2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
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 34 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 31 19  1  0
 44 32  1  0
 29 21  1  0
 42 34  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  4 49  1  0
  5 50  1  0
  7 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  0
  9 55  1  0
 10 56  1  0
 11 57  1  0
 13 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  0
 15 62  1  0
 16 63  1  0
 18 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 20 68  1  0
 23 69  1  0
 23 70  1  0
 23 71  1  0
 24 72  1  0
 24 73  1  0
 24 74  1  0
 25 75  1  0
 25 76  1  0
 26 77  1  0
 27 78  1  0
 28 79  1  0
 28 80  1  0
 30 81  1  0
 30 82  1  0
 30 83  1  0
 32 84  1  0
 33 85  1  0
 36 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  0
 37 90  1  0
 37 91  1  0
 38 92  1  0
 38 93  1  0
 39 94  1  0
 40 95  1  0
 41 96  1  0
 41 97  1  0
 43 98  1  0
 43 99  1  0
 43100  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       8.920   8.177   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.220   8.177   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.540   8.177   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.090   1.509   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.532   0.086   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.542   1.800   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.914   0.123   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.934   0.123   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.638   4.748   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.429   5.144   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.840   8.177   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.300   8.177   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.460   5.510   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.320   5.510   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.610   6.844   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.530   6.844   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.920   5.510   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.220   5.510   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.230   6.844   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.090   4.176   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.914   4.103   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.392   0.763   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.726   3.073   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.150   6.844   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.990   6.844   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.770   6.844   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.726   1.533   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.540   5.510   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.058   3.073   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.058   1.533   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.392   3.843   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      18.059   0.763   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       7.591   4.383   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      15.072   5.349   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
CONECT    1   27                                                            
CONECT    2   28                                                            
CONECT    3   29                                                            
CONECT    4   30                                                            
CONECT    5   37                                                            
CONECT    6   37                                                            
CONECT    7   38                                                            
CONECT    8   38                                                            
CONECT    9   39                                                            
CONECT   10   40                                                            
CONECT   11   12   15                                                       
CONECT   12   11   16                                                       
CONECT   13   17   19                                                       
CONECT   14   18   20                                                       
CONECT   15   11   27                                                       
CONECT   16   12   28                                                       
CONECT   17   13   27                                                       
CONECT   18   14   28                                                       
CONECT   19   13   29                                                       
CONECT   20   14   30                                                       
CONECT   21   33   35                                                       
CONECT   22   34   36                                                       
CONECT   23   31   37                                                       
CONECT   24   32   38                                                       
CONECT   25   31   39                                                       
CONECT   26   32   40                                                       
CONECT   27    1   15   17                                                  
CONECT   28    2   16   18                                                  
CONECT   29    3   19   33                                                  
CONECT   30    4   20   34                                                  
CONECT   31   23   25   41                                                  
CONECT   32   24   26   42                                                  
CONECT   33   21   29   43                                                  
CONECT   34   22   30   44                                                  
CONECT   35   21   37   39                                                  
CONECT   36   22   38   40                                                  
CONECT   37    5    6   23   35                                             
CONECT   38    7    8   24   36                                             
CONECT   39    9   25   35   43                                             
CONECT   40   10   26   36   44                                             
CONECT   41   31                                                            
CONECT   42   32                                                            
CONECT   43   33   39                                                       
CONECT   44   34   40                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

COMPND    HMDB0036876
HETATM    1  C1  UNL     1       5.857  -0.546   2.353  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.412   0.219   1.069  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.195   0.024   0.682  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.450   0.523  -0.384  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.144   0.192  -0.462  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.577  -0.620   0.605  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.036  -0.521   2.047  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.376  -1.231   0.540  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.021  -2.040   1.745  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.138  -2.686   1.611  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.072  -2.755   0.621  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.117  -3.373   0.354  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.958  -4.340   1.922  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.266  -4.090   0.064  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.445  -3.501  -0.168  1.00  0.00           C  
HETATM   16  C16 UNL     1      -6.659  -4.164  -0.472  1.00  0.00           C  
HETATM   17  C17 UNL     1      -7.788  -3.469  -0.614  1.00  0.00           C  
HETATM   18  C18 UNL     1      -9.052  -4.266  -0.971  1.00  0.00           C  
HETATM   19  C19 UNL     1      -7.899  -2.073  -0.387  1.00  0.00           C  
HETATM   20  C20 UNL     1      -7.657  -1.109  -1.455  1.00  0.00           C  
HETATM   21  C21 UNL     1      -7.495   0.068  -0.895  1.00  0.00           C  
HETATM   22  C22 UNL     1      -7.235   1.482  -1.311  1.00  0.00           C  
HETATM   23  C23 UNL     1      -7.639   1.640  -2.784  1.00  0.00           C  
HETATM   24  C24 UNL     1      -5.827   1.964  -1.191  1.00  0.00           C  
HETATM   25  C25 UNL     1      -8.161   2.359  -0.491  1.00  0.00           C  
HETATM   26  C26 UNL     1      -9.313   1.572   0.109  1.00  0.00           C  
HETATM   27  O1  UNL     1     -10.049   2.497   0.848  1.00  0.00           O  
HETATM   28  C27 UNL     1      -8.875   0.458   1.044  1.00  0.00           C  
HETATM   29  C28 UNL     1      -7.579  -0.123   0.593  1.00  0.00           C  
HETATM   30  C29 UNL     1      -6.370   0.423   1.339  1.00  0.00           C  
HETATM   31  O2  UNL     1      -7.534  -1.494   0.796  1.00  0.00           O  
HETATM   32  C30 UNL     1       6.400   0.988   0.438  1.00  0.00           C  
HETATM   33  C31 UNL     1       7.508   0.278  -0.282  1.00  0.00           C  
HETATM   34  C32 UNL     1       8.362   1.214  -0.658  1.00  0.00           C  
HETATM   35  C33 UNL     1       9.676   1.308  -1.358  1.00  0.00           C  
HETATM   36  C34 UNL     1      10.250  -0.110  -1.517  1.00  0.00           C  
HETATM   37  C35 UNL     1       9.747   2.001  -2.619  1.00  0.00           C  
HETATM   38  C36 UNL     1      10.644   1.979  -0.341  1.00  0.00           C  
HETATM   39  C37 UNL     1      10.060   3.111   0.380  1.00  0.00           C  
HETATM   40  O3  UNL     1      10.795   3.238   1.588  1.00  0.00           O  
HETATM   41  C38 UNL     1       8.604   3.034   0.842  1.00  0.00           C  
HETATM   42  C39 UNL     1       7.753   2.538  -0.291  1.00  0.00           C  
HETATM   43  C40 UNL     1       7.748   3.599  -1.322  1.00  0.00           C  
HETATM   44  O4  UNL     1       6.424   2.250  -0.010  1.00  0.00           O  
HETATM   45  H1  UNL     1       6.930  -0.645   2.293  1.00  0.00           H  
HETATM   46  H2  UNL     1       5.339  -1.470   2.455  1.00  0.00           H  
HETATM   47  H3  UNL     1       5.507   0.142   3.207  1.00  0.00           H  
HETATM   48  H4  UNL     1       3.787  -0.891   1.232  1.00  0.00           H  
HETATM   49  H5  UNL     1       3.877   1.159  -1.157  1.00  0.00           H  
HETATM   50  H6  UNL     1       1.653   0.578  -1.333  1.00  0.00           H  
HETATM   51  H7  UNL     1       2.277  -1.470   2.498  1.00  0.00           H  
HETATM   52  H8  UNL     1       2.614   0.378   2.276  1.00  0.00           H  
HETATM   53  H9  UNL     1       1.038  -0.242   2.618  1.00  0.00           H  
HETATM   54  H10 UNL     1      -0.189  -1.111  -0.345  1.00  0.00           H  
HETATM   55  H11 UNL     1       0.522  -2.101   2.635  1.00  0.00           H  
HETATM   56  H12 UNL     1      -1.343  -3.245   2.640  1.00  0.00           H  
HETATM   57  H13 UNL     1      -1.909  -2.043  -0.319  1.00  0.00           H  
HETATM   58  H14 UNL     1      -3.205  -3.493   2.484  1.00  0.00           H  
HETATM   59  H15 UNL     1      -3.754  -5.016   1.719  1.00  0.00           H  
HETATM   60  H16 UNL     1      -2.015  -4.752   1.692  1.00  0.00           H  
HETATM   61  H17 UNL     1      -4.299  -5.151  -0.020  1.00  0.00           H  
HETATM   62  H18 UNL     1      -5.391  -2.429  -0.101  1.00  0.00           H  
HETATM   63  H19 UNL     1      -6.732  -5.250  -0.633  1.00  0.00           H  
HETATM   64  H20 UNL     1      -9.875  -3.595  -1.151  1.00  0.00           H  
HETATM   65  H21 UNL     1      -9.181  -4.982  -0.128  1.00  0.00           H  
HETATM   66  H22 UNL     1      -8.760  -4.883  -1.840  1.00  0.00           H  
HETATM   67  H23 UNL     1      -9.116  -1.961  -0.269  1.00  0.00           H  
HETATM   68  H24 UNL     1      -7.596  -1.301  -2.513  1.00  0.00           H  
HETATM   69  H25 UNL     1      -6.778   1.281  -3.384  1.00  0.00           H  
HETATM   70  H26 UNL     1      -7.836   2.699  -2.962  1.00  0.00           H  
HETATM   71  H27 UNL     1      -8.563   1.090  -2.921  1.00  0.00           H  
HETATM   72  H28 UNL     1      -5.470   2.335  -2.212  1.00  0.00           H  
HETATM   73  H29 UNL     1      -5.122   1.212  -0.859  1.00  0.00           H  
HETATM   74  H30 UNL     1      -5.805   2.919  -0.592  1.00  0.00           H  
HETATM   75  H31 UNL     1      -8.674   3.065  -1.211  1.00  0.00           H  
HETATM   76  H32 UNL     1      -7.673   3.003   0.232  1.00  0.00           H  
HETATM   77  H33 UNL     1      -9.965   1.198  -0.688  1.00  0.00           H  
HETATM   78  H34 UNL     1     -11.018   2.256   0.907  1.00  0.00           H  
HETATM   79  H35 UNL     1      -9.697  -0.301   0.958  1.00  0.00           H  
HETATM   80  H36 UNL     1      -8.841   0.730   2.093  1.00  0.00           H  
HETATM   81  H37 UNL     1      -5.457  -0.095   0.983  1.00  0.00           H  
HETATM   82  H38 UNL     1      -6.219   1.500   1.226  1.00  0.00           H  
HETATM   83  H39 UNL     1      -6.448   0.101   2.416  1.00  0.00           H  
HETATM   84  H40 UNL     1       7.135   1.213   1.471  1.00  0.00           H  
HETATM   85  H41 UNL     1       7.572  -0.764  -0.447  1.00  0.00           H  
HETATM   86  H42 UNL     1      11.368   0.013  -1.485  1.00  0.00           H  
HETATM   87  H43 UNL     1      10.005  -0.480  -2.547  1.00  0.00           H  
HETATM   88  H44 UNL     1       9.917  -0.763  -0.717  1.00  0.00           H  
HETATM   89  H45 UNL     1       8.838   2.125  -3.228  1.00  0.00           H  
HETATM   90  H46 UNL     1      10.377   2.933  -2.619  1.00  0.00           H  
HETATM   91  H47 UNL     1      10.376   1.345  -3.341  1.00  0.00           H  
HETATM   92  H48 UNL     1      11.511   2.268  -0.920  1.00  0.00           H  
HETATM   93  H49 UNL     1      10.901   1.161   0.404  1.00  0.00           H  
HETATM   94  H50 UNL     1      10.255   4.108  -0.131  1.00  0.00           H  
HETATM   95  H51 UNL     1      10.284   2.753   2.315  1.00  0.00           H  
HETATM   96  H52 UNL     1       8.579   2.406   1.719  1.00  0.00           H  
HETATM   97  H53 UNL     1       8.329   4.101   1.041  1.00  0.00           H  
HETATM   98  H54 UNL     1       8.751   4.056  -1.496  1.00  0.00           H  
HETATM   99  H55 UNL     1       7.152   4.487  -0.934  1.00  0.00           H  
HETATM  100  H56 UNL     1       7.166   3.366  -2.272  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3    3   32
CONECT    3    4   48
CONECT    4    5    5   49
CONECT    5    6   50
CONECT    6    7    8    8
CONECT    7   51   52   53
CONECT    8    9   54
CONECT    9   10   10   55
CONECT   10   11   56
CONECT   11   12   12   57
CONECT   12   13   14
CONECT   13   58   59   60
CONECT   14   15   15   61
CONECT   15   16   62
CONECT   16   17   17   63
CONECT   17   18   19
CONECT   18   64   65   66
CONECT   19   20   31   67
CONECT   20   21   21   68
CONECT   21   22   29
CONECT   22   23   24   25
CONECT   23   69   70   71
CONECT   24   72   73   74
CONECT   25   26   75   76
CONECT   26   27   28   77
CONECT   27   78
CONECT   28   29   79   80
CONECT   29   30   31
CONECT   30   81   82   83
CONECT   32   33   44   84
CONECT   33   34   34   85
CONECT   34   35   42
CONECT   35   36   37   38
CONECT   36   86   87   88
CONECT   37   89   90   91
CONECT   38   39   92   93
CONECT   39   40   41   94
CONECT   40   95
CONECT   41   42   96   97
CONECT   42   43   44
CONECT   43   98   99  100
END

HMDB0036876
     RDKit          3D
Auroxanthin
100103  0  0  0  0  0  0  0  0999 V2000
    5.8575   -0.5456    2.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4120    0.2189    1.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1954    0.0235    0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497    0.5234   -0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445    0.1923   -0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5774   -0.6199    0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0365   -0.5210    2.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3762   -1.2312    0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212   -2.0403    1.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1378   -2.6855    1.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0716   -2.7555    0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1170   -3.3727    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9580   -4.3397    1.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2658   -4.0901    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4455   -3.5008   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6587   -4.1640   -0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7878   -3.4693   -0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0519   -4.2659   -0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8989   -2.0732   -0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6570   -1.1088   -1.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4950    0.0681   -0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2350    1.4817   -1.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6385    1.6402   -2.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8268    1.9641   -1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1606    2.3590   -0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3131    1.5723    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0490    2.4966    0.8476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8749    0.4582    1.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5789   -0.1229    0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3697    0.4230    1.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5343   -1.4937    0.7957 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4005    0.9883    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5076    0.2781   -0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3619    1.2143   -0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6757    1.3082   -1.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2502   -0.1096   -1.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7473    2.0009   -2.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6443    1.9793   -0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0600    3.1109    0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7949    3.2379    1.5882 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6037    3.0340    0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7528    2.5384   -0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7483    3.5992   -1.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4236    2.2504   -0.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9297   -0.6449    2.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3390   -1.4699    2.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5074    0.1422    3.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7872   -0.8912    1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767    1.1595   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528    0.5781   -1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2774   -1.4697    2.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6143    0.3785    2.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0384   -0.2417    2.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1892   -1.1114   -0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219   -2.1011    2.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3433   -3.2446    2.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9087   -2.0433   -0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2045   -3.4925    2.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7543   -5.0164    1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0146   -4.7523    1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2986   -5.1512   -0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3915   -2.4287   -0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7325   -5.2502   -0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8752   -3.5955   -1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1813   -4.9817   -0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7599   -4.8834   -1.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1164   -1.9605   -0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5957   -1.3006   -2.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7782    1.2811   -3.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8363    2.6988   -2.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5627    1.0900   -2.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4702    2.3351   -2.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1224    1.2125   -0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8046    2.9186   -0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6744    3.0650   -1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6729    3.0028    0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9655    1.1983   -0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0182    2.2564    0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6973   -0.3009    0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8411    0.7299    2.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4570   -0.0951    0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2185    1.5000    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4485    0.1008    2.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1352    1.2130    1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5722   -0.7637   -0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3679    0.0127   -1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0050   -0.4803   -2.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9167   -0.7634   -0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8378    2.1255   -3.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3770    2.9328   -2.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3764    1.3454   -3.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5107    2.2685   -0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9012    1.1609    0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2546    4.1080   -0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2835    2.7530    2.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5789    2.4057    1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3292    4.1008    1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7512    4.0564   -1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1524    4.4875   -0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1660    3.3655   -2.2717 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
5,8:5',8'-Diepoxy-5,5',8,8'-tetrahydro-b,b-carotene-3,3'-diol	HMDB

Chemical Formula

C₄₀H₅₆O₄

Average Molecular Weight

600.8702

Monoisotopic Molecular Weight

600.41786028

IUPAC Name

2-[(2Z,4E,6E,8Z,10E,12Z,14Z)-15-(6-hydroxy-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol

Traditional Name

2-[(2Z,4E,6E,8Z,10E,12Z,14Z)-15-(6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol

CAS Registry Number

27785-15-5

SMILES

C\C(\C=C\C=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1)=C/C=C\C=C(/C)\C=C/C=C(/C)C1OC2(C)CC(O)CC(C)(C)C2=C1

InChI Identifier

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

InChI Key

YLUSVJDFTAATNS-CDQXKQFZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetraterpenoids. These are terpenoid molecules containing 10 consecutively linked isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Tetraterpenoids

Alternative Parents

Substituents

Tetraterpenoid
Benzofuran
Dihydrofuran
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036876)
Cell membrane (HMDB: HMDB0036876)

Cellular substructure

Extracellular (HMDB: HMDB0036876)
Membrane (HMDB: HMDB0036876)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036876)

Source

Endogenous

Endogenous (HMDB: HMDB0036876)

Plant

Plant (HMDB: HMDB0036876)

Animal

Animal (HMDB: HMDB0036876)

Exogenous

Food

Food (HMDB: HMDB0036876)

Fruit

Citrus

Sweet orange (FooDB: FOOD00057)

Vegetable

Fruit vegetable

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036876)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036876)

Cellular process

Cell signaling (HMDB: HMDB0036876)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036876)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036876)

Nutrient

Nutrient (HMDB: HMDB0036876)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036876)

Emulsifier (HMDB: HMDB0036876)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	203 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2.5e-08 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	0.00072 g/L	ALOGPS
logP	8.13	ALOGPS
logP	6.72	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	14.83	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.92 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	192.08 m³·mol⁻¹	ChemAxon
Polarizability	71.14 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	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]+	246.877	31661259
DarkChem	[M-H]-	238.44	31661259
DeepCCS	[M+H]+	262.865	30932474
DeepCCS	[M-H]-	261.04	30932474
DeepCCS	[M-2H]-	294.283	30932474
DeepCCS	[M+Na]+	268.49	30932474
AllCCS	[M+H]+	263.1	32859911
AllCCS	[M+H-H2O]+	261.6	32859911
AllCCS	[M+NH4]+	264.4	32859911
AllCCS	[M+Na]+	264.8	32859911
AllCCS	[M-H]-	239.9	32859911
AllCCS	[M+Na-2H]-	244.4	32859911
AllCCS	[M+HCOO]-	249.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Auroxanthin	C\C(\C=C\C=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1)=C/C=C\C=C(/C)\C=C/C=C(/C)C1OC2(C)CC(O)CC(C)(C)C2=C1	5500.6	Standard polar	33892256
Auroxanthin	C\C(\C=C\C=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1)=C/C=C\C=C(/C)\C=C/C=C(/C)C1OC2(C)CC(O)CC(C)(C)C2=C1	4474.4	Standard non polar	33892256
Auroxanthin	C\C(\C=C\C=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1)=C/C=C\C=C(/C)\C=C/C=C(/C)C1OC2(C)CC(O)CC(C)(C)C2=C1	4534.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Auroxanthin,1TMS,isomer #1	C/C(=C/C=C\C(C)=C\C=C/C=C(C)/C=C/C=C(/C)C1C=C2C(C)(C)CC(O[Si](C)(C)C)CC2(C)O1)C1C=C2C(C)(C)CC(O)CC2(C)O1	4431.4	Semi standard non polar	33892256
Auroxanthin,1TMS,isomer #2	C/C(=C/C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(/C)C1C=C2C(C)(C)CC(O[Si](C)(C)C)CC2(C)O1)C1C=C2C(C)(C)CC(O)CC2(C)O1	4431.4	Semi standard non polar	33892256
Auroxanthin,2TMS,isomer #1	C/C(=C/C=C\C(C)=C\C=C/C=C(C)/C=C/C=C(/C)C1C=C2C(C)(C)CC(O[Si](C)(C)C)CC2(C)O1)C1C=C2C(C)(C)CC(O[Si](C)(C)C)CC2(C)O1	4335.2	Semi standard non polar	33892256
Auroxanthin,1TBDMS,isomer #1	C/C(=C/C=C\C(C)=C\C=C/C=C(C)/C=C/C=C(/C)C1C=C2C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC2(C)O1)C1C=C2C(C)(C)CC(O)CC2(C)O1	4672.9	Semi standard non polar	33892256
Auroxanthin,1TBDMS,isomer #2	C/C(=C/C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(/C)C1C=C2C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC2(C)O1)C1C=C2C(C)(C)CC(O)CC2(C)O1	4672.9	Semi standard non polar	33892256
Auroxanthin,2TBDMS,isomer #1	C/C(=C/C=C\C(C)=C\C=C/C=C(C)/C=C/C=C(/C)C1C=C2C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC2(C)O1)C1C=C2C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC2(C)O1	4806.9	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 - Auroxanthin GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-1500190000-643ec46632ae7ad894fb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Auroxanthin GC-MS (1 TMS) - 70eV, Positive	splash10-0a4i-3310029000-ec3e0e0503b8ce2c686e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Auroxanthin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Auroxanthin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Auroxanthin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Auroxanthin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Auroxanthin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Auroxanthin GC-MS ("Auroxanthin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-20	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 - Auroxanthin 10V, Positive-QTOF	splash10-0ue9-0243097000-e06ed5f745b95399b76e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Auroxanthin 20V, Positive-QTOF	splash10-0ff0-0569021000-9e7246091ce74ff6cdf7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Auroxanthin 40V, Positive-QTOF	splash10-0r09-2968300000-398ef9f22517f2bebdee	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Auroxanthin 10V, Negative-QTOF	splash10-0002-0000090000-c2d4610ebb745009b984	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Auroxanthin 20V, Negative-QTOF	splash10-0002-0200090000-83eb37c0c70b6e59b887	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Auroxanthin 40V, Negative-QTOF	splash10-00ls-0821790000-e99e0d0a1636914afe51	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Auroxanthin 10V, Positive-QTOF	splash10-0udi-0312297000-e8ea6df004d475fdde80	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Auroxanthin 20V, Positive-QTOF	splash10-0udi-3032390000-5a19773eea6f8968044f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Auroxanthin 40V, Positive-QTOF	splash10-05ns-0924320000-05929028c40c7a6de857	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Auroxanthin 10V, Negative-QTOF	splash10-0002-0000090000-6b122a25d7104882894c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Auroxanthin 20V, Negative-QTOF	splash10-0532-0001090000-a5bd307d6627faa29ef2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Auroxanthin 40V, Negative-QTOF	splash10-02t9-0174290000-3858b5204cc76f91b659	2021-09-24	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

FDB015834

KNApSAcK ID

C00054689

Chemspider ID

35014289

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752074

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1857761

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Crupi P, Milella RA, Antonacci D: Simultaneous HPLC-DAD-MS (ESI+) determination of structural and geometrical isomers of carotenoids in mature grapes. J Mass Spectrom. 2010 Sep;45(9):971-80. doi: 10.1002/jms.1794. [PubMed:20814906 ]
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 Auroxanthin (HMDB0036876)

MOL for HMDB0036876 (Auroxanthin)

3D MOL for HMDB0036876 (Auroxanthin)

3D SDF for HMDB0036876 (Auroxanthin)

3D-SDF for HMDB0036876 (Auroxanthin)

PDB for HMDB0036876 (Auroxanthin)

3D PDB for HMDB0036876 (Auroxanthin)

SMILES for HMDB0036876 (Auroxanthin)

INCHI for HMDB0036876 (Auroxanthin)

Structure for HMDB0036876 (Auroxanthin)

3D Structure for HMDB0036876 (Auroxanthin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra