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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:13:16 UTC

Update Date

2022-03-07 02:56:41 UTC

HMDB ID

HMDB0040656

Secondary Accession Numbers

HMDB40656

Metabolite Identification

Common Name

Idoxanthin

Description

Idoxanthin belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Based on a literature review a small amount of articles have been published on Idoxanthin.

Structure

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


  Mrv0541 05061312012D          

 44 45  0  0  0  0            999 V2000
   12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3289    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3895    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4282    7.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9585    6.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4315    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1460    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
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 42 36  1  0  0  0  0
 43 37  1  0  0  0  0
 44 38  2  0  0  0  0
M  END

HMDB0040656
     RDKit          3D
Idoxanthin
 98 99  0  0  0  0  0  0  0  0999 V2000
  -11.5044    0.4568   -1.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6143    1.5904   -0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061312012D          

 44 45  0  0  0  0            999 V2000
   12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3289    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3895    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4282    7.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9585    6.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    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
 23 21  2  0  0  0  0
 24 22  2  0  0  0  0
 27  1  1  0  0  0  0
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 28  2  1  0  0  0  0
 28 16  2  0  0  0  0
 28 18  1  0  0  0  0
 29  3  1  0  0  0  0
 29 19  2  0  0  0  0
 29 21  1  0  0  0  0
 30  4  1  0  0  0  0
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 30 22  1  0  0  0  0
 31  5  1  0  0  0  0
 32  6  1  0  0  0  0
 33 23  1  0  0  0  0
 33 31  2  0  0  0  0
 34 24  1  0  0  0  0
 34 32  2  0  0  0  0
 35 25  1  0  0  0  0
 36 26  1  0  0  0  0
 37 31  1  0  0  0  0
 37 35  1  0  0  0  0
 38 32  1  0  0  0  0
 38 36  1  0  0  0  0
 39  7  1  0  0  0  0
 39  8  1  0  0  0  0
 39 25  1  0  0  0  0
 39 33  1  0  0  0  0
 40  9  1  0  0  0  0
 40 10  1  0  0  0  0
 40 26  1  0  0  0  0
 40 34  1  0  0  0  0
 41 35  1  0  0  0  0
 42 36  1  0  0  0  0
 43 37  1  0  0  0  0
 44 38  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040656

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H54O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-37,41-43H,25-26H2,1-10H3/b12-11+,17-13-,18-14-,23-21+,24-22+,27-15+,28-16-,29-19-,30-20-

> <INCHI_KEY>
DNKQGUYVWUAYIE-BNNCDEBLSA-N

> <FORMULA>
C40H54O4

> <MOLECULAR_WEIGHT>
598.8544

> <EXACT_MASS>
598.402210216

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
73.10305411261052

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(1E,3Z,5Z,7Z,9E,11E,13Z,15Z,17E)-18-(3,4-dihydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one

> <ALOGPS_LOGP>
7.28

> <JCHEM_LOGP>
7.280017143999998

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.725852195464682

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.124983627947948

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1864003168065844

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
196.6742

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.84e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1E,3Z,5Z,7Z,9E,11E,13Z,15Z,17E)-18-(3,4-dihydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040656
     RDKit          3D
Idoxanthin
 98 99  0  0  0  0  0  0  0  0999 V2000
  -11.5044    0.4568   -1.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6143    1.5904   -0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3097    1.3240   -0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9042   -0.0349   -1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7145   -0.5842   -1.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4936   -1.9825   -1.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7045   -2.8113   -1.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2855   -2.5139   -1.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1529   -1.7476   -1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9250   -2.1906   -1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4449   -3.5078   -1.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2542   -4.7190   -1.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1203   -3.6834   -1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2041   -2.6515   -0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1246   -2.9406   -0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0194   -1.8719   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3469   -2.0809   -0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363   -3.4249   -0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437   -0.9401    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4242   -0.8826    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3048   -2.0003    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6126   -1.8073    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5492   -2.9836    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1766   -0.5147    0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4732   -0.3769    0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1944    0.8575    1.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5272    0.7898    1.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1729   -0.5287    1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3669    1.9673    1.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3042    1.5770    2.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4936    3.0569    2.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3194    4.2005    2.2098 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3256    3.3521    1.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576    2.1310    1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6940    2.3401   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5232    2.0894    2.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4079    2.3871   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7953    3.1512   -1.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2659    1.9358    0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1477    3.4136    0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3694    3.9729   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1635    4.5090    1.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1729    2.9032   -0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3639    3.1407   -1.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5247   -0.3583   -0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5384    0.8702   -1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1975    0.1349   -2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6941   -0.7779   -1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8915    0.0435   -0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1246   -2.4588   -2.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3631   -3.8441   -1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4423   -2.8116   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2925   -3.5847   -1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2539   -0.6814   -0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1737   -1.3850   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8736   -5.0253   -0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7268   -4.6361   -2.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5252   -5.6121   -1.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552   -4.7069   -1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4517   -1.6410   -0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302   -3.9630   -0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6382   -0.8681   -0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9918   -4.0488   -0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5804   -3.4452   -1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901   -4.0131    0.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6273    0.0425    0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.1125    0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0564   -3.0299   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0621   -3.1390    1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0225   -3.8985   -0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2816   -2.7244   -0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5895    0.3541    0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0578   -1.3135    0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2640   -0.4161    1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9758   -1.0394    0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7252   -1.1681    1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9049    2.3333    0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9368    1.6485    3.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1650    2.7609    3.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8088    4.3317    1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7183    4.1458    1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6337    3.7896    0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6588    2.5613    0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8235    1.4956   -0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1102    3.2548   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5096    2.3571    1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8467    2.8138    3.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4741    1.0709    2.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7816    2.5537   -2.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7795    3.4591   -1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4633    4.0232   -1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3339    1.9544    0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1862    4.8031   -0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0926    4.5032    0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 12 58  1  0
 13 59  1  0
 14 60  1  0
 15 61  1  0
 16 62  1  0
 18 63  1  0
 18 64  1  0
 18 65  1  0
 19 66  1  0
 20 67  1  0
 21 68  1  0
 23 69  1  0
 23 70  1  0
 23 71  1  0
 24 72  1  0
 25 73  1  0
 28 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  0
 30 78  1  0
 31 79  1  0
 32 80  1  0
 33 81  1  0
 33 82  1  0
 35 83  1  0
 35 84  1  0
 35 85  1  0
 36 86  1  0
 36 87  1  0
 36 88  1  0
 38 89  1  0
 38 90  1  0
 38 91  1  0
 39 92  1  0
 39 93  1  0
 39 94  1  0
 40 95  1  0
 40 96  1  0
 41 97  1  0
 42 98  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      22.673   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.007   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.007  11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.339   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.681   3.490   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.660   3.490   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.199  14.537   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.189  12.823   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.340   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.340   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.340   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.006   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.674   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.339   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.340   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.674   9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.340  11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      24.006  10.780   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.339  13.860   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.673   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      26.674   6.160   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      26.674  10.780   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.339  10.780   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.673  11.550   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.005  13.090   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      20.005  11.550   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      22.673  13.090   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      18.672  13.860   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      14.671  -2.310   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      18.672  10.780   0.000  0.00  0.00           O+0
CONECT    1   27                                                            
CONECT    2   28                                                            
CONECT    3   29                                                            
CONECT    4   30                                                            
CONECT    5   31                                                            
CONECT    6   32                                                            
CONECT    7   39                                                            
CONECT    8   39                                                            
CONECT    9   40                                                            
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   23   29                                                       
CONECT   22   24   30                                                       
CONECT   23   21   33                                                       
CONECT   24   22   34                                                       
CONECT   25   35   39                                                       
CONECT   26   36   40                                                       
CONECT   27    1   15   17                                                  
CONECT   28    2   16   18                                                  
CONECT   29    3   19   21                                                  
CONECT   30    4   20   22                                                  
CONECT   31    5   33   37                                                  
CONECT   32    6   34   38                                                  
CONECT   33   23   31   39                                                  
CONECT   34   24   32   40                                                  
CONECT   35   25   37   41                                                  
CONECT   36   26   38   42                                                  
CONECT   37   31   35   43                                                  
CONECT   38   32   36   44                                                  
CONECT   39    7    8   25   33                                             
CONECT   40    9   10   26   34                                             
CONECT   41   35                                                            
CONECT   42   36                                                            
CONECT   43   37                                                            
CONECT   44   38                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END

COMPND    HMDB0040656
HETATM    1  C1  UNL     1     -11.504   0.457  -1.297  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.614   1.590  -0.868  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.310   1.324  -0.742  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.904  -0.035  -1.040  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.715  -0.584  -1.043  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.494  -1.982  -1.366  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.704  -2.811  -1.712  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.286  -2.514  -1.362  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.153  -1.748  -1.046  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.925  -2.191  -1.017  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.445  -3.508  -1.287  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.254  -4.719  -1.673  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.120  -3.683  -1.182  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.204  -2.651  -0.828  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.125  -2.941  -0.744  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.019  -1.872  -0.386  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.347  -2.081  -0.288  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.836  -3.425  -0.560  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.144  -0.940   0.035  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.424  -0.883   0.214  1.00  0.00           C  
HETATM   21  C21 UNL     1       5.305  -2.000   0.124  1.00  0.00           C  
HETATM   22  C22 UNL     1       6.613  -1.807   0.307  1.00  0.00           C  
HETATM   23  C23 UNL     1       7.549  -2.984   0.216  1.00  0.00           C  
HETATM   24  C24 UNL     1       7.177  -0.515   0.576  1.00  0.00           C  
HETATM   25  C25 UNL     1       8.473  -0.377   0.749  1.00  0.00           C  
HETATM   26  C26 UNL     1       9.194   0.858   1.023  1.00  0.00           C  
HETATM   27  C27 UNL     1      10.527   0.790   1.185  1.00  0.00           C  
HETATM   28  C28 UNL     1      11.173  -0.529   1.069  1.00  0.00           C  
HETATM   29  C29 UNL     1      11.367   1.967   1.506  1.00  0.00           C  
HETATM   30  O1  UNL     1      12.304   1.577   2.457  1.00  0.00           O  
HETATM   31  C30 UNL     1      10.494   3.057   2.125  1.00  0.00           C  
HETATM   32  O2  UNL     1      11.319   4.200   2.210  1.00  0.00           O  
HETATM   33  C31 UNL     1       9.326   3.352   1.267  1.00  0.00           C  
HETATM   34  C32 UNL     1       8.458   2.131   1.081  1.00  0.00           C  
HETATM   35  C33 UNL     1       7.694   2.340  -0.230  1.00  0.00           C  
HETATM   36  C34 UNL     1       7.523   2.089   2.272  1.00  0.00           C  
HETATM   37  C35 UNL     1      -8.408   2.387  -0.289  1.00  0.00           C  
HETATM   38  C36 UNL     1      -7.795   3.151  -1.449  1.00  0.00           C  
HETATM   39  C37 UNL     1      -7.266   1.936   0.603  1.00  0.00           C  
HETATM   40  C38 UNL     1      -9.148   3.414   0.576  1.00  0.00           C  
HETATM   41  C39 UNL     1     -10.369   3.973  -0.048  1.00  0.00           C  
HETATM   42  O3  UNL     1     -11.163   4.509   1.001  1.00  0.00           O  
HETATM   43  C40 UNL     1     -11.173   2.903  -0.663  1.00  0.00           C  
HETATM   44  O4  UNL     1     -12.364   3.141  -1.014  1.00  0.00           O  
HETATM   45  H1  UNL     1     -11.525  -0.358  -0.553  1.00  0.00           H  
HETATM   46  H2  UNL     1     -12.538   0.870  -1.425  1.00  0.00           H  
HETATM   47  H3  UNL     1     -11.197   0.135  -2.319  1.00  0.00           H  
HETATM   48  H4  UNL     1      -9.694  -0.778  -1.316  1.00  0.00           H  
HETATM   49  H5  UNL     1      -6.891   0.043  -0.834  1.00  0.00           H  
HETATM   50  H6  UNL     1      -9.125  -2.459  -2.675  1.00  0.00           H  
HETATM   51  H7  UNL     1      -8.363  -3.844  -1.873  1.00  0.00           H  
HETATM   52  H8  UNL     1      -9.442  -2.812  -0.898  1.00  0.00           H  
HETATM   53  H9  UNL     1      -6.293  -3.585  -1.626  1.00  0.00           H  
HETATM   54  H10 UNL     1      -5.254  -0.681  -0.795  1.00  0.00           H  
HETATM   55  H11 UNL     1      -3.174  -1.385  -0.734  1.00  0.00           H  
HETATM   56  H12 UNL     1      -4.874  -5.025  -0.818  1.00  0.00           H  
HETATM   57  H13 UNL     1      -4.727  -4.636  -2.643  1.00  0.00           H  
HETATM   58  H14 UNL     1      -3.525  -5.612  -1.757  1.00  0.00           H  
HETATM   59  H15 UNL     1      -1.755  -4.707  -1.392  1.00  0.00           H  
HETATM   60  H16 UNL     1      -1.452  -1.641  -0.614  1.00  0.00           H  
HETATM   61  H17 UNL     1       0.330  -3.963  -0.955  1.00  0.00           H  
HETATM   62  H18 UNL     1       0.638  -0.868  -0.186  1.00  0.00           H  
HETATM   63  H19 UNL     1       1.992  -4.049  -0.982  1.00  0.00           H  
HETATM   64  H20 UNL     1       3.580  -3.445  -1.399  1.00  0.00           H  
HETATM   65  H21 UNL     1       3.190  -4.013   0.282  1.00  0.00           H  
HETATM   66  H22 UNL     1       2.627   0.043   0.155  1.00  0.00           H  
HETATM   67  H23 UNL     1       4.850   0.113   0.456  1.00  0.00           H  
HETATM   68  H24 UNL     1       5.056  -3.030  -0.058  1.00  0.00           H  
HETATM   69  H25 UNL     1       8.062  -3.139   1.167  1.00  0.00           H  
HETATM   70  H26 UNL     1       7.022  -3.899  -0.136  1.00  0.00           H  
HETATM   71  H27 UNL     1       8.282  -2.724  -0.574  1.00  0.00           H  
HETATM   72  H28 UNL     1       6.590   0.354   0.660  1.00  0.00           H  
HETATM   73  H29 UNL     1       9.058  -1.314   0.676  1.00  0.00           H  
HETATM   74  H30 UNL     1      12.264  -0.416   1.244  1.00  0.00           H  
HETATM   75  H31 UNL     1      10.976  -1.039   0.102  1.00  0.00           H  
HETATM   76  H32 UNL     1      10.725  -1.168   1.885  1.00  0.00           H  
HETATM   77  H33 UNL     1      11.905   2.333   0.618  1.00  0.00           H  
HETATM   78  H34 UNL     1      11.937   1.648   3.370  1.00  0.00           H  
HETATM   79  H35 UNL     1      10.165   2.761   3.139  1.00  0.00           H  
HETATM   80  H36 UNL     1      11.809   4.332   1.359  1.00  0.00           H  
HETATM   81  H37 UNL     1       8.718   4.146   1.759  1.00  0.00           H  
HETATM   82  H38 UNL     1       9.634   3.790   0.289  1.00  0.00           H  
HETATM   83  H39 UNL     1       6.659   2.561   0.008  1.00  0.00           H  
HETATM   84  H40 UNL     1       7.823   1.496  -0.910  1.00  0.00           H  
HETATM   85  H41 UNL     1       8.110   3.255  -0.768  1.00  0.00           H  
HETATM   86  H42 UNL     1       6.510   2.357   1.901  1.00  0.00           H  
HETATM   87  H43 UNL     1       7.847   2.814   3.065  1.00  0.00           H  
HETATM   88  H44 UNL     1       7.474   1.071   2.707  1.00  0.00           H  
HETATM   89  H45 UNL     1      -7.782   2.554  -2.381  1.00  0.00           H  
HETATM   90  H46 UNL     1      -6.779   3.459  -1.165  1.00  0.00           H  
HETATM   91  H47 UNL     1      -8.463   4.023  -1.650  1.00  0.00           H  
HETATM   92  H48 UNL     1      -7.424   1.012   1.137  1.00  0.00           H  
HETATM   93  H49 UNL     1      -6.334   1.954   0.023  1.00  0.00           H  
HETATM   94  H50 UNL     1      -7.152   2.718   1.421  1.00  0.00           H  
HETATM   95  H51 UNL     1      -8.456   4.236   0.821  1.00  0.00           H  
HETATM   96  H52 UNL     1      -9.408   2.839   1.509  1.00  0.00           H  
HETATM   97  H53 UNL     1     -10.186   4.803  -0.752  1.00  0.00           H  
HETATM   98  H54 UNL     1     -12.093   4.503   0.668  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3    3   43
CONECT    3    4   37
CONECT    4    5    5   48
CONECT    5    6   49
CONECT    6    7    8    8
CONECT    7   50   51   52
CONECT    8    9   53
CONECT    9   10   10   54
CONECT   10   11   55
CONECT   11   12   13   13
CONECT   12   56   57   58
CONECT   13   14   59
CONECT   14   15   15   60
CONECT   15   16   61
CONECT   16   17   17   62
CONECT   17   18   19
CONECT   18   63   64   65
CONECT   19   20   20   66
CONECT   20   21   67
CONECT   21   22   22   68
CONECT   22   23   24
CONECT   23   69   70   71
CONECT   24   25   25   72
CONECT   25   26   73
CONECT   26   27   27   34
CONECT   27   28   29
CONECT   28   74   75   76
CONECT   29   30   31   77
CONECT   30   78
CONECT   31   32   33   79
CONECT   32   80
CONECT   33   34   81   82
CONECT   34   35   36
CONECT   35   83   84   85
CONECT   36   86   87   88
CONECT   37   38   39   40
CONECT   38   89   90   91
CONECT   39   92   93   94
CONECT   40   41   95   96
CONECT   41   42   43   97
CONECT   42   98
CONECT   43   44   44
END

HMDB0040656
     RDKit          3D
Idoxanthin
 98 99  0  0  0  0  0  0  0  0999 V2000
  -11.5044    0.4568   -1.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6143    1.5904   -0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3097    1.3240   -0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9042   -0.0349   -1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7145   -0.5842   -1.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4936   -1.9825   -1.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7045   -2.8113   -1.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2855   -2.5139   -1.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1529   -1.7476   -1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9250   -2.1906   -1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4449   -3.5078   -1.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2542   -4.7190   -1.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1203   -3.6834   -1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2041   -2.6515   -0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1246   -2.9406   -0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0194   -1.8719   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3469   -2.0809   -0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363   -3.4249   -0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437   -0.9401    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4242   -0.8826    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3048   -2.0003    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6126   -1.8073    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5492   -2.9836    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1766   -0.5147    0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4732   -0.3769    0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1944    0.8575    1.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5272    0.7898    1.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1729   -0.5287    1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3669    1.9673    1.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3042    1.5770    2.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4936    3.0569    2.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3194    4.2005    2.2098 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3256    3.3521    1.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576    2.1310    1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6940    2.3401   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5232    2.0894    2.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4079    2.3871   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7953    3.1512   -1.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2659    1.9358    0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1477    3.4136    0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3694    3.9729   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1635    4.5090    1.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1729    2.9032   -0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3639    3.1407   -1.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5247   -0.3583   -0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5384    0.8702   -1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1975    0.1349   -2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6941   -0.7779   -1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8915    0.0435   -0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1246   -2.4588   -2.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3631   -3.8441   -1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4423   -2.8116   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2925   -3.5847   -1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2539   -0.6814   -0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1737   -1.3850   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8736   -5.0253   -0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7268   -4.6361   -2.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5252   -5.6121   -1.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552   -4.7069   -1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4517   -1.6410   -0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302   -3.9630   -0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6382   -0.8681   -0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9918   -4.0488   -0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5804   -3.4452   -1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901   -4.0131    0.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6273    0.0425    0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.1125    0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0564   -3.0299   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0621   -3.1390    1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0225   -3.8985   -0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2816   -2.7244   -0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5895    0.3541    0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0578   -1.3135    0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2640   -0.4161    1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9758   -1.0394    0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7252   -1.1681    1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9049    2.3333    0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9368    1.6485    3.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1650    2.7609    3.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8088    4.3317    1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7183    4.1458    1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6337    3.7896    0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6588    2.5613    0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8235    1.4956   -0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1102    3.2548   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5096    2.3571    1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8467    2.8138    3.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4741    1.0709    2.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7816    2.5537   -2.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7795    3.4591   -1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4633    4.0232   -1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4245    1.0122    1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3339    1.9544    0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1518    2.7178    1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4560    4.2358    0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4075    2.8395    1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1862    4.8031   -0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0926    4.5032    0.6683 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
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 34 26  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
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  7 50  1  0
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 41 97  1  0
 42 98  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,3',4'-Trihydroxy-beta,beta-caroten-4-one	HMDB
Idoxanthin	MeSH
3,3',4'-Trihydroxy-beta,beta-carotene-4-one	MeSH

Chemical Formula

C₄₀H₅₄O₄

Average Molecular Weight

598.8544

Monoisotopic Molecular Weight

598.402210216

IUPAC Name

3-[(1E,3Z,5Z,7Z,9E,11E,13Z,15Z,17E)-18-(3,4-dihydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one

Traditional Name

3-[(1E,3Z,5Z,7Z,9E,11E,13Z,15Z,17E)-18-(3,4-dihydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one

CAS Registry Number

97169-13-6

SMILES

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

InChI Identifier

InChI=1S/C40H54O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-37,41-43H,25-26H2,1-10H3/b12-11+,17-13-,18-14-,23-21+,24-22+,27-15+,28-16-,29-19-,30-20-

InChI Key

DNKQGUYVWUAYIE-BNNCDEBLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Cyclohexenone
Cyclic ketone
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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: HMDB0040656)

Source

Endogenous

Endogenous (HMDB: HMDB0040656)

Animal

Animal (HMDB: HMDB0040656)

Exogenous

Food

Food (HMDB: HMDB0040656)

Aquatic origin

Fish

Common carp (FooDB: FOOD00322)
Fishes (FooDB: FOOD00865)

Exogenous (HMDB: HMDB0040656)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0040656)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0040656)

Lipid metabolism pathway (HMDB: HMDB0040656)

Cellular process

Cell signaling (HMDB: HMDB0040656)

Biochemical process

Lipid transport (HMDB: HMDB0040656)

Role

Biological role

Energy source (HMDB: HMDB0040656)

Industrial application

Manufacturing industry

Material processing agent

Solid material processing agent

Protective agent

Antioxidant (HMDB: HMDB0040656)

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040656)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00078 g/L	ALOGPS
logP	7.28	ALOGPS
logP	7.28	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	13.12	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	196.67 m³·mol⁻¹	ChemAxon
Polarizability	73.1 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
DeepCCS	[M+H]+	259.97	30932474
DeepCCS	[M-H]-	258.145	30932474
DeepCCS	[M-2H]-	291.432	30932474
DeepCCS	[M+Na]+	265.671	30932474
AllCCS	[M+H]+	262.3	32859911
AllCCS	[M+H-H2O]+	260.7	32859911
AllCCS	[M+NH4]+	263.8	32859911
AllCCS	[M+Na]+	264.2	32859911
AllCCS	[M-H]-	238.1	32859911
AllCCS	[M+Na-2H]-	242.5	32859911
AllCCS	[M+HCOO]-	247.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.21 minutes	32390414
Predicted by Siyang on May 30, 2022	35.4299 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.08 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	5405.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	852.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	342.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	415.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	299.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1499.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1123.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	133.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2968.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1151.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2362.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1145.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	781.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	325.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	744.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	11.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Idoxanthin	C\C(\C=C/C=C(/C)\C=C\C1=C(C)C(O)C(O)CC1(C)C)=C/C=C/C=C(/C)\C=C/C=C(/C)\C=C\C1=C(C)C(=O)C(O)CC1(C)C	6982.7	Standard polar	33892256
Idoxanthin	C\C(\C=C/C=C(/C)\C=C\C1=C(C)C(O)C(O)CC1(C)C)=C/C=C/C=C(/C)\C=C/C=C(/C)\C=C\C1=C(C)C(=O)C(O)CC1(C)C	4862.3	Standard non polar	33892256
Idoxanthin	C\C(\C=C/C=C(/C)\C=C\C1=C(C)C(O)C(O)CC1(C)C)=C/C=C/C=C(/C)\C=C/C=C(/C)\C=C\C1=C(C)C(=O)C(O)CC1(C)C	4761.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Idoxanthin,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=C(C)C(O[Si](C)(C)C)C(O)CC2(C)C)C(C)(C)CC(O)C1=O	4968.5	Semi standard non polar	33892256
Idoxanthin,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=C(C)C(O)C(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O)C1=O	4962.5	Semi standard non polar	33892256
Idoxanthin,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=C(C)C(O)C(O)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)C1=O	4980.4	Semi standard non polar	33892256
Idoxanthin,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=C(C)C(O)C(O)CC2(C)C)C(C)(C)CC(O)=C1O[Si](C)(C)C	4906.4	Semi standard non polar	33892256
Idoxanthin,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=C(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O)C1=O	4909.3	Semi standard non polar	33892256
Idoxanthin,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=C(C)C(O[Si](C)(C)C)C(O)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)C1=O	4870.5	Semi standard non polar	33892256
Idoxanthin,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=C(C)C(O[Si](C)(C)C)C(O)CC2(C)C)C(C)(C)CC(O)=C1O[Si](C)(C)C	4800.7	Semi standard non polar	33892256
Idoxanthin,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=C(C)C(O)C(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)C1=O	4869.3	Semi standard non polar	33892256
Idoxanthin,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=C(C)C(O)C(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O)=C1O[Si](C)(C)C	4799.4	Semi standard non polar	33892256
Idoxanthin,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=C(C)C(O)C(O)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4794.2	Semi standard non polar	33892256
Idoxanthin,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=C(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)C1=O	4827.3	Semi standard non polar	33892256
Idoxanthin,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=C(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O)=C1O[Si](C)(C)C	4759.6	Semi standard non polar	33892256
Idoxanthin,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=C(C)C(O[Si](C)(C)C)C(O)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4691.7	Semi standard non polar	33892256
Idoxanthin,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=C(C)C(O)C(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4688.8	Semi standard non polar	33892256
Idoxanthin,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=C(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4647.2	Semi standard non polar	33892256
Idoxanthin,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=C(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4732.3	Standard non polar	33892256
Idoxanthin,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=C(C)C(O[Si](C)(C)C(C)(C)C)C(O)CC2(C)C)C(C)(C)CC(O)C1=O	5192.4	Semi standard non polar	33892256
Idoxanthin,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=C(C)C(O)C(O[Si](C)(C)C(C)(C)C)CC2(C)C)C(C)(C)CC(O)C1=O	5191.6	Semi standard non polar	33892256
Idoxanthin,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=C(C)C(O)C(O)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1=O	5198.6	Semi standard non polar	33892256
Idoxanthin,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=C(C)C(O)C(O)CC2(C)C)C(C)(C)CC(O)=C1O[Si](C)(C)C(C)(C)C	5154.7	Semi standard non polar	33892256
Idoxanthin,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=C(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC2(C)C)C(C)(C)CC(O)C1=O	5353.5	Semi standard non polar	33892256
Idoxanthin,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=C(C)C(O[Si](C)(C)C(C)(C)C)C(O)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1=O	5304.3	Semi standard non polar	33892256
Idoxanthin,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=C(C)C(O[Si](C)(C)C(C)(C)C)C(O)CC2(C)C)C(C)(C)CC(O)=C1O[Si](C)(C)C(C)(C)C	5261.7	Semi standard non polar	33892256
Idoxanthin,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=C(C)C(O)C(O[Si](C)(C)C(C)(C)C)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1=O	5314.7	Semi standard non polar	33892256
Idoxanthin,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=C(C)C(O)C(O[Si](C)(C)C(C)(C)C)CC2(C)C)C(C)(C)CC(O)=C1O[Si](C)(C)C(C)(C)C	5267.1	Semi standard non polar	33892256
Idoxanthin,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=C(C)C(O)C(O)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	5267.4	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 - Idoxanthin GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-2000190000-a3aec523a6b75f9f0802	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idoxanthin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idoxanthin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idoxanthin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idoxanthin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idoxanthin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idoxanthin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idoxanthin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idoxanthin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idoxanthin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idoxanthin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idoxanthin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idoxanthin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idoxanthin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idoxanthin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idoxanthin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idoxanthin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idoxanthin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idoxanthin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idoxanthin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idoxanthin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idoxanthin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idoxanthin GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idoxanthin GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idoxanthin GC-MS (TBDMS_2_6) - 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 - Idoxanthin 10V, Positive-QTOF	splash10-0002-0222390000-6b6b2d0d4a0ebe1486fd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idoxanthin 20V, Positive-QTOF	splash10-00or-0676940000-7d4a58270f7163b2042e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idoxanthin 40V, Positive-QTOF	splash10-06vi-2175910000-17ea25611adca069b1c6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idoxanthin 10V, Negative-QTOF	splash10-0002-0000090000-98d9a0ece57f81597a61	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idoxanthin 20V, Negative-QTOF	splash10-0002-0000090000-c8d5c201358ca3a8d62a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idoxanthin 40V, Negative-QTOF	splash10-003r-0324390000-917a300b8e7885c0d26e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idoxanthin 10V, Positive-QTOF	splash10-01u1-0034690000-a9132eed30915f56676b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idoxanthin 20V, Positive-QTOF	splash10-03di-0489770000-5a194b2c78df61ae2b9c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idoxanthin 40V, Positive-QTOF	splash10-03dl-0006900000-fd43f71695904a6aa79a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idoxanthin 10V, Negative-QTOF	splash10-0002-0001190000-d1a9fdfc47d0a7f5b293	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idoxanthin 20V, Negative-QTOF	splash10-004j-0116290000-0939e77ba8ab916ca16c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idoxanthin 40V, Negative-QTOF	splash10-01p2-0229320000-337dd92002dca969ff25	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020451

KNApSAcK ID

C00023021

Chemspider ID

35014994

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752890

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 Idoxanthin (HMDB0040656)

MOL for HMDB0040656 (Idoxanthin)

3D MOL for HMDB0040656 (Idoxanthin)

3D SDF for HMDB0040656 (Idoxanthin)

3D-SDF for HMDB0040656 (Idoxanthin)

PDB for HMDB0040656 (Idoxanthin)

3D PDB for HMDB0040656 (Idoxanthin)

SMILES for HMDB0040656 (Idoxanthin)

INCHI for HMDB0040656 (Idoxanthin)

Structure for HMDB0040656 (Idoxanthin)

3D Structure for HMDB0040656 (Idoxanthin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra