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Showing metabocard for Idoxanthin (HMDB0040656)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:13:16 UTC
Update Date2022-03-07 02:56:41 UTC
HMDB IDHMDB0040656
Secondary Accession Numbers
  • HMDB40656
Metabolite Identification
Common NameIdoxanthin
DescriptionIdoxanthin 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
Data?1563863573
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040656 (Idoxanthin)


  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
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    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
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   14.2894    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0026    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 44 38  2  0  0  0  0
M  END
Download

3D MOL for HMDB0040656 (Idoxanthin)

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
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   -8.7045   -2.8113   -1.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
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 42 98  1  0
M  END
Download

3D SDF for HMDB0040656 (Idoxanthin)


  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
 27 15  2  0  0  0  0
 27 17  1  0  0  0  0
 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
 30 20  2  0  0  0  0
 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

$$$$
Download

3D-SDF for HMDB0040656 (Idoxanthin)

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
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
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 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
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 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
  3 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
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 43  2  1  0
 34 26  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  5 49  1  0
  7 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  0
  9 54  1  0
 10 55  1  0
 12 56  1  0
 12 57  1  0
 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
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PDB for HMDB0040656 (Idoxanthin)

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
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3D PDB for HMDB0040656 (Idoxanthin)

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
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SMILES for HMDB0040656 (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
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INCHI for HMDB0040656 (Idoxanthin)

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-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3,3',4'-Trihydroxy-beta,beta-caroten-4-oneHMDB
IdoxanthinMeSH
3,3',4'-Trihydroxy-beta,beta-carotene-4-oneMeSH
Chemical FormulaC40H54O4
Average Molecular Weight598.8544
Monoisotopic Molecular Weight598.402210216
IUPAC Name3-[(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 Name3-[(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 Number97169-13-6
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 KeyDNKQGUYVWUAYIE-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTetraterpenoids
Direct ParentXanthophylls
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 FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00078 g/LALOGPS
logP7.28ALOGPS
logP7.28ChemAxon
logS-5.9ALOGPS
pKa (Strongest Acidic)13.12ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity196.67 m³·mol⁻¹ChemAxon
Polarizability73.1 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+259.9730932474
DeepCCS[M-H]-258.14530932474
DeepCCS[M-2H]-291.43230932474
DeepCCS[M+Na]+265.67130932474
AllCCS[M+H]+262.332859911
AllCCS[M+H-H2O]+260.732859911
AllCCS[M+NH4]+263.832859911
AllCCS[M+Na]+264.232859911
AllCCS[M-H]-238.132859911
AllCCS[M+Na-2H]-242.532859911
AllCCS[M+HCOO]-247.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
IdoxanthinC\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)C6982.7Standard polar33892256
IdoxanthinC\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)C4862.3Standard non polar33892256
IdoxanthinC\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)C4761.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Idoxanthin,1TMS,isomer #1CC1=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=O4968.5Semi standard non polar33892256
Idoxanthin,1TMS,isomer #2CC1=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=O4962.5Semi standard non polar33892256
Idoxanthin,1TMS,isomer #3CC1=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=O4980.4Semi standard non polar33892256
Idoxanthin,1TMS,isomer #4CC1=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)C4906.4Semi standard non polar33892256
Idoxanthin,2TMS,isomer #1CC1=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=O4909.3Semi standard non polar33892256
Idoxanthin,2TMS,isomer #2CC1=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=O4870.5Semi standard non polar33892256
Idoxanthin,2TMS,isomer #3CC1=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)C4800.7Semi standard non polar33892256
Idoxanthin,2TMS,isomer #4CC1=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=O4869.3Semi standard non polar33892256
Idoxanthin,2TMS,isomer #5CC1=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)C4799.4Semi standard non polar33892256
Idoxanthin,2TMS,isomer #6CC1=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)C4794.2Semi standard non polar33892256
Idoxanthin,3TMS,isomer #1CC1=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=O4827.3Semi standard non polar33892256
Idoxanthin,3TMS,isomer #2CC1=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)C4759.6Semi standard non polar33892256
Idoxanthin,3TMS,isomer #3CC1=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)C4691.7Semi standard non polar33892256
Idoxanthin,3TMS,isomer #4CC1=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)C4688.8Semi standard non polar33892256
Idoxanthin,4TMS,isomer #1CC1=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)C4647.2Semi standard non polar33892256
Idoxanthin,4TMS,isomer #1CC1=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)C4732.3Standard non polar33892256
Idoxanthin,1TBDMS,isomer #1CC1=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=O5192.4Semi standard non polar33892256
Idoxanthin,1TBDMS,isomer #2CC1=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=O5191.6Semi standard non polar33892256
Idoxanthin,1TBDMS,isomer #3CC1=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=O5198.6Semi standard non polar33892256
Idoxanthin,1TBDMS,isomer #4CC1=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)C5154.7Semi standard non polar33892256
Idoxanthin,2TBDMS,isomer #1CC1=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=O5353.5Semi standard non polar33892256
Idoxanthin,2TBDMS,isomer #2CC1=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=O5304.3Semi standard non polar33892256
Idoxanthin,2TBDMS,isomer #3CC1=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)C5261.7Semi standard non polar33892256
Idoxanthin,2TBDMS,isomer #4CC1=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=O5314.7Semi standard non polar33892256
Idoxanthin,2TBDMS,isomer #5CC1=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)C5267.1Semi standard non polar33892256
Idoxanthin,2TBDMS,isomer #6CC1=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)C5267.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Idoxanthin GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-2000190000-a3aec523a6b75f9f08022017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Idoxanthin GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Idoxanthin GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Idoxanthin GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Idoxanthin GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Idoxanthin GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Idoxanthin GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Idoxanthin GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Idoxanthin GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Idoxanthin GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Idoxanthin GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Idoxanthin GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Idoxanthin GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Idoxanthin GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Idoxanthin GC-MS (TMS_3_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Idoxanthin GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Idoxanthin GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Idoxanthin GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Idoxanthin GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Idoxanthin GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Idoxanthin GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Idoxanthin GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Idoxanthin GC-MS (TBDMS_2_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Idoxanthin GC-MS (TBDMS_2_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Idoxanthin GC-MS (TBDMS_2_6) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Idoxanthin 10V, Positive-QTOFsplash10-0002-0222390000-6b6b2d0d4a0ebe1486fd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Idoxanthin 20V, Positive-QTOFsplash10-00or-0676940000-7d4a58270f7163b2042e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Idoxanthin 40V, Positive-QTOFsplash10-06vi-2175910000-17ea25611adca069b1c62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Idoxanthin 10V, Negative-QTOFsplash10-0002-0000090000-98d9a0ece57f81597a612017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Idoxanthin 20V, Negative-QTOFsplash10-0002-0000090000-c8d5c201358ca3a8d62a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Idoxanthin 40V, Negative-QTOFsplash10-003r-0324390000-917a300b8e7885c0d26e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Idoxanthin 10V, Positive-QTOFsplash10-01u1-0034690000-a9132eed30915f56676b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Idoxanthin 20V, Positive-QTOFsplash10-03di-0489770000-5a194b2c78df61ae2b9c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Idoxanthin 40V, Positive-QTOFsplash10-03dl-0006900000-fd43f71695904a6aa79a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Idoxanthin 10V, Negative-QTOFsplash10-0002-0001190000-d1a9fdfc47d0a7f5b2932021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Idoxanthin 20V, Negative-QTOFsplash10-004j-0116290000-0939e77ba8ab916ca16c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Idoxanthin 40V, Negative-QTOFsplash10-01p2-0229320000-337dd92002dca969ff252021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020451
KNApSAcK IDC00023021
Chemspider ID35014994
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752890
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.