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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:54:39 UTC

Update Date

2022-03-07 02:54:18 UTC

HMDB ID

HMDB0034977

Secondary Accession Numbers

HMDB34977

Metabolite Identification

Common Name

Karpoxanthin

Description

Karpoxanthin 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 Karpoxanthin.

Structure

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


  Mrv0541 05061312002D          

 44 45  0  0  0  0            999 V2000
   10.1923   -0.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 43 39  1  0  0  0  0
 44 40  1  0  0  0  0
M  END

HMDB0034977
     RDKit          3D
Karpoxanthin
102103  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061312002D          

 44 45  0  0  0  0            999 V2000
   10.1923   -0.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6212    0.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0489    0.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3752   -1.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4358   -1.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9509    4.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8002    4.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2937    2.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6212   -1.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6212   -0.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7634   -1.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1923    1.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068   -2.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4778   -2.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1923    0.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7634   -0.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068    1.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3344   -0.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3344   -1.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1923    3.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4778    2.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9055   -3.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1910   -2.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4206    3.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6687    2.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1923   -1.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0489   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068    2.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6199   -2.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1910   -2.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1384    2.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6199   -2.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9055   -1.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331    3.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4812    2.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7634    3.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4765   -3.4048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3260    2.7654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4812    1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2937    3.8272    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
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 24 23  2  0  0  0  0
 29  1  1  0  0  0  0
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 31  3  1  0  0  0  0
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 33  5  1  0  0  0  0
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 37  6  1  0  0  0  0
 37  7  1  0  0  0  0
 37 26  1  0  0  0  0
 37 36  1  0  0  0  0
 38  8  1  0  0  0  0
 38  9  1  0  0  0  0
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 40 24  1  0  0  0  0
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 43 39  1  0  0  0  0
 44 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034977

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H58O4/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40(44)38(8,9)27-35(42)28-39(40,10)43/h11-24,34-35,41-44H,25-28H2,1-10H3/b12-11-,17-13-,18-14-,22-21+,24-23+,29-15+,30-16+,31-19-,32-20-

> <INCHI_KEY>
DJOWTWWHMWQATC-CRLQYGKHSA-N

> <FORMULA>
C40H58O4

> <MOLECULAR_WEIGHT>
602.8861

> <EXACT_MASS>
602.433510344

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
73.9021198028796

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1E,3Z,5Z,7E,9Z,11E,13Z,15Z,17E)-18-(4-hydroxy-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]-2,6,6-trimethylcyclohexane-1,2,4-triol

> <ALOGPS_LOGP>
7.00

> <JCHEM_LOGP>
6.642349006

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.461484727489076

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.906404809807274

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0897848568607094

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
197.14900000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1E,3Z,5Z,7E,9Z,11E,13Z,15Z,17E)-18-(4-hydroxy-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]-2,6,6-trimethylcyclohexane-1,2,4-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034977
     RDKit          3D
Karpoxanthin
102103  0  0  0  0  0  0  0  0999 V2000
   11.4598    0.6202   -0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6453    1.8030   -0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2768    1.6398   -0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8336    0.2946   -0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6014   -0.1376   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920   -1.5275   -0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4317   -2.4530   -1.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0793   -2.0716   -0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9742   -1.2305   -0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342   -1.6018   -0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2499   -2.9407   -0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0389   -4.1353   -0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8987   -3.1132   -0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265   -4.3518   -0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967   -4.4160   -0.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638   -3.2476   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2097   -3.2260   -0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8856   -4.4874   -0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7597   -1.9356   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0187   -1.6240    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0793   -2.5655    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3316   -2.1626    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4155   -3.1993    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7124   -0.7837    0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9956   -0.4671    0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4457    0.9058    0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3551    1.7475    0.7380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5405    1.3924    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0311    1.2785   -1.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8255    0.6834    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7114    2.8870    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0086    3.1629    1.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9522    4.5374    1.9884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0013    2.5393    2.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7466    1.0925    2.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4963    0.6810    3.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7898    0.3157    2.9151 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5953    2.8657   -0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9506    3.2665    1.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1007    2.9019   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0427    4.0501   -1.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5155    4.2573   -1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0119    4.5143   -2.3003 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2498    3.1296   -0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2203    0.2260   -1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5183    0.9471   -0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4102   -0.1836   -0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5667   -0.5022   -0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8253    0.5199   -0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0009   -2.0715   -2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0909   -2.4696   -0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1139   -3.4597   -1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0595   -3.1160   -1.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1416   -0.1485   -0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0182   -0.7851   -0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8172   -4.2685   -0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3976   -5.0617   -0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3834   -4.3357   -1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3516   -2.2145   -0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7548   -5.2927   -1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5175   -5.4263   -0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775   -2.2948   -0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1915   -5.3794   -0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4128   -4.8470    0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5051   -4.5293   -1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0900   -1.0389    0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2208   -0.5552    0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9725   -3.5870   -0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0013   -3.0176   -0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9559   -4.1749   -0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0981   -3.1711    0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9953   -0.0266    0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6950   -1.2819    0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1733    1.8865   -0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8197    0.8331   -2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8028    2.2628   -1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1656    0.5977   -1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2231    0.4539   -0.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6263    1.2307    0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7336   -0.3250    0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8046    3.4000   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5828    3.2607   -0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0434    2.8128    2.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8685    5.0502    1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0382    3.0875    2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3498    2.7177    3.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4701   -0.4344    3.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6008    0.9791    4.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5982    1.1064    2.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7649    0.2259    3.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0236    3.3319    1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5617    2.4914    1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4305    4.2391    1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5697    2.4595    0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6745    2.5640   -1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7678    4.0174   -0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4466    4.9131   -0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6969    3.8136   -2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7273    5.1835   -0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4060    4.0986   -2.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5301    3.3102    0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2579    3.0900   -0.8854 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
 15 16  1  0
 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
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
  3 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44  2  1  0
 35 26  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  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
 27 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 31 82  1  0
 32 83  1  0
 33 84  1  0
 34 85  1  0
 34 86  1  0
 36 87  1  0
 36 88  1  0
 36 89  1  0
 37 90  1  0
 39 91  1  0
 39 92  1  0
 39 93  1  0
 40 94  1  0
 40 95  1  0
 40 96  1  0
 41 97  1  0
 41 98  1  0
 42 99  1  0
 43100  1  0
 44101  1  0
 44102  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      19.026  -1.736   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.693   1.344   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.025   0.574   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.693   5.964   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.691  -6.356   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.034  -2.096   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.013  -2.096   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.842   8.591   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.427   8.244   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.348   4.250   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.693  -3.276   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.693  -1.736   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.358  -3.276   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.026   2.884   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.359  -4.046   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.359  -0.966   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.692  -4.046   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.026   1.344   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.358  -1.736   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.359   3.654   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.691  -1.736   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.691  -3.276   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.026   5.964   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.692   5.194   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.024  -6.356   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.690  -4.046   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.852   6.877   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.315   4.250   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.026  -3.276   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.359   0.574   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.025  -0.966   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.359   5.194   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.357  -5.586   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.690  -5.586   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.325   5.430   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.357  -4.046   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.024  -3.276   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.368   7.144   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.832   4.517   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.358   5.964   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.356  -6.356   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      11.809   5.162   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      15.832   2.977   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      17.348   7.144   0.000  0.00  0.00           O+0
CONECT    1   29                                                            
CONECT    2   30                                                            
CONECT    3   31                                                            
CONECT    4   32                                                            
CONECT    5   33                                                            
CONECT    6   37                                                            
CONECT    7   37                                                            
CONECT    8   38                                                            
CONECT    9   38                                                            
CONECT   10   39                                                            
CONECT   11   12   15                                                       
CONECT   12   11   16                                                       
CONECT   13   17   19                                                       
CONECT   14   18   20                                                       
CONECT   15   11   29                                                       
CONECT   16   12   30                                                       
CONECT   17   13   29                                                       
CONECT   18   14   30                                                       
CONECT   19   13   31                                                       
CONECT   20   14   32                                                       
CONECT   21   22   31                                                       
CONECT   22   21   36                                                       
CONECT   23   24   32                                                       
CONECT   24   23   40                                                       
CONECT   25   33   34                                                       
CONECT   26   34   37                                                       
CONECT   27   35   38                                                       
CONECT   28   35   39                                                       
CONECT   29    1   15   17                                                  
CONECT   30    2   16   18                                                  
CONECT   31    3   19   21                                                  
CONECT   32    4   20   23                                                  
CONECT   33    5   25   36                                                  
CONECT   34   25   26   41                                                  
CONECT   35   27   28   42                                                  
CONECT   36   22   33   37                                                  
CONECT   37    6    7   26   36                                             
CONECT   38    8    9   27   40                                             
CONECT   39   10   28   40   43                                             
CONECT   40   24   38   39   44                                             
CONECT   41   34                                                            
CONECT   42   35                                                            
CONECT   43   39                                                            
CONECT   44   40                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END

COMPND    HMDB0034977
HETATM    1  C1  UNL     1      11.460   0.620  -0.954  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.645   1.803  -0.603  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.277   1.640  -0.483  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.834   0.295  -0.725  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.601  -0.138  -0.666  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.292  -1.528  -0.936  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.432  -2.453  -1.275  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.079  -2.072  -0.910  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.974  -1.231  -0.593  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.734  -1.602  -0.509  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.250  -2.941  -0.711  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.039  -4.135  -0.880  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.899  -3.113  -0.639  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.226  -4.352  -0.815  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.097  -4.416  -0.717  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.864  -3.248  -0.433  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.210  -3.226  -0.318  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.886  -4.487  -0.501  1.00  0.00           C  
HETATM   19  C19 UNL     1      -2.760  -1.936  -0.019  1.00  0.00           C  
HETATM   20  C20 UNL     1      -4.019  -1.624   0.136  1.00  0.00           C  
HETATM   21  C21 UNL     1      -5.079  -2.565   0.022  1.00  0.00           C  
HETATM   22  C22 UNL     1      -6.332  -2.163   0.199  1.00  0.00           C  
HETATM   23  C23 UNL     1      -7.416  -3.199   0.067  1.00  0.00           C  
HETATM   24  C24 UNL     1      -6.712  -0.784   0.516  1.00  0.00           C  
HETATM   25  C25 UNL     1      -7.996  -0.467   0.673  1.00  0.00           C  
HETATM   26  C26 UNL     1      -8.446   0.906   0.994  1.00  0.00           C  
HETATM   27  O1  UNL     1      -7.355   1.748   0.738  1.00  0.00           O  
HETATM   28  C27 UNL     1      -9.540   1.392   0.083  1.00  0.00           C  
HETATM   29  C28 UNL     1      -9.031   1.278  -1.339  1.00  0.00           C  
HETATM   30  C29 UNL     1     -10.825   0.683   0.201  1.00  0.00           C  
HETATM   31  C30 UNL     1      -9.711   2.887   0.357  1.00  0.00           C  
HETATM   32  C31 UNL     1     -10.009   3.163   1.796  1.00  0.00           C  
HETATM   33  O2  UNL     1      -9.952   4.537   1.988  1.00  0.00           O  
HETATM   34  C32 UNL     1      -9.001   2.539   2.727  1.00  0.00           C  
HETATM   35  C33 UNL     1      -8.747   1.092   2.456  1.00  0.00           C  
HETATM   36  C34 UNL     1      -7.496   0.681   3.220  1.00  0.00           C  
HETATM   37  O3  UNL     1      -9.790   0.316   2.915  1.00  0.00           O  
HETATM   38  C35 UNL     1       8.595   2.866  -0.147  1.00  0.00           C  
HETATM   39  C36 UNL     1       8.951   3.267   1.294  1.00  0.00           C  
HETATM   40  C37 UNL     1       7.101   2.902  -0.235  1.00  0.00           C  
HETATM   41  C38 UNL     1       9.043   4.050  -1.035  1.00  0.00           C  
HETATM   42  C39 UNL     1      10.516   4.257  -1.008  1.00  0.00           C  
HETATM   43  O4  UNL     1      11.012   4.514  -2.300  1.00  0.00           O  
HETATM   44  C40 UNL     1      11.250   3.130  -0.358  1.00  0.00           C  
HETATM   45  H1  UNL     1      11.220   0.226  -1.964  1.00  0.00           H  
HETATM   46  H2  UNL     1      12.518   0.947  -0.988  1.00  0.00           H  
HETATM   47  H3  UNL     1      11.410  -0.184  -0.185  1.00  0.00           H  
HETATM   48  H4  UNL     1       9.567  -0.502  -0.992  1.00  0.00           H  
HETATM   49  H5  UNL     1       6.825   0.520  -0.407  1.00  0.00           H  
HETATM   50  H6  UNL     1       9.001  -2.072  -2.164  1.00  0.00           H  
HETATM   51  H7  UNL     1       9.091  -2.470  -0.390  1.00  0.00           H  
HETATM   52  H8  UNL     1       8.114  -3.460  -1.523  1.00  0.00           H  
HETATM   53  H9  UNL     1       6.060  -3.116  -1.174  1.00  0.00           H  
HETATM   54  H10 UNL     1       5.142  -0.148  -0.392  1.00  0.00           H  
HETATM   55  H11 UNL     1       3.018  -0.785  -0.255  1.00  0.00           H  
HETATM   56  H12 UNL     1       4.817  -4.268  -0.071  1.00  0.00           H  
HETATM   57  H13 UNL     1       3.398  -5.062  -0.642  1.00  0.00           H  
HETATM   58  H14 UNL     1       4.383  -4.336  -1.899  1.00  0.00           H  
HETATM   59  H15 UNL     1       1.352  -2.214  -0.433  1.00  0.00           H  
HETATM   60  H16 UNL     1       1.755  -5.293  -1.057  1.00  0.00           H  
HETATM   61  H17 UNL     1      -0.518  -5.426  -0.874  1.00  0.00           H  
HETATM   62  H18 UNL     1      -0.377  -2.295  -0.293  1.00  0.00           H  
HETATM   63  H19 UNL     1      -2.191  -5.379  -0.681  1.00  0.00           H  
HETATM   64  H20 UNL     1      -3.413  -4.847   0.424  1.00  0.00           H  
HETATM   65  H21 UNL     1      -3.505  -4.529  -1.431  1.00  0.00           H  
HETATM   66  H22 UNL     1      -2.090  -1.039   0.113  1.00  0.00           H  
HETATM   67  H23 UNL     1      -4.221  -0.555   0.367  1.00  0.00           H  
HETATM   68  H24 UNL     1      -4.973  -3.587  -0.202  1.00  0.00           H  
HETATM   69  H25 UNL     1      -8.001  -3.018  -0.876  1.00  0.00           H  
HETATM   70  H26 UNL     1      -6.956  -4.175  -0.020  1.00  0.00           H  
HETATM   71  H27 UNL     1      -8.098  -3.171   0.961  1.00  0.00           H  
HETATM   72  H28 UNL     1      -5.995  -0.027   0.625  1.00  0.00           H  
HETATM   73  H29 UNL     1      -8.695  -1.282   0.550  1.00  0.00           H  
HETATM   74  H30 UNL     1      -7.173   1.887  -0.205  1.00  0.00           H  
HETATM   75  H31 UNL     1      -9.820   0.833  -2.012  1.00  0.00           H  
HETATM   76  H32 UNL     1      -8.803   2.263  -1.795  1.00  0.00           H  
HETATM   77  H33 UNL     1      -8.166   0.598  -1.432  1.00  0.00           H  
HETATM   78  H34 UNL     1     -11.223   0.454  -0.808  1.00  0.00           H  
HETATM   79  H35 UNL     1     -11.626   1.231   0.730  1.00  0.00           H  
HETATM   80  H36 UNL     1     -10.734  -0.325   0.703  1.00  0.00           H  
HETATM   81  H37 UNL     1      -8.805   3.400  -0.019  1.00  0.00           H  
HETATM   82  H38 UNL     1     -10.583   3.261  -0.241  1.00  0.00           H  
HETATM   83  H39 UNL     1     -11.043   2.813   2.005  1.00  0.00           H  
HETATM   84  H40 UNL     1      -9.869   5.050   1.143  1.00  0.00           H  
HETATM   85  H41 UNL     1      -8.038   3.088   2.567  1.00  0.00           H  
HETATM   86  H42 UNL     1      -9.350   2.718   3.764  1.00  0.00           H  
HETATM   87  H43 UNL     1      -7.470  -0.434   3.206  1.00  0.00           H  
HETATM   88  H44 UNL     1      -7.601   0.979   4.281  1.00  0.00           H  
HETATM   89  H45 UNL     1      -6.598   1.106   2.737  1.00  0.00           H  
HETATM   90  H46 UNL     1      -9.765   0.226   3.881  1.00  0.00           H  
HETATM   91  H47 UNL     1       8.024   3.332   1.932  1.00  0.00           H  
HETATM   92  H48 UNL     1       9.562   2.491   1.761  1.00  0.00           H  
HETATM   93  H49 UNL     1       9.431   4.239   1.363  1.00  0.00           H  
HETATM   94  H50 UNL     1       6.570   2.460   0.615  1.00  0.00           H  
HETATM   95  H51 UNL     1       6.675   2.564  -1.191  1.00  0.00           H  
HETATM   96  H52 UNL     1       6.768   4.017  -0.224  1.00  0.00           H  
HETATM   97  H53 UNL     1       8.447   4.913  -0.672  1.00  0.00           H  
HETATM   98  H54 UNL     1       8.697   3.814  -2.060  1.00  0.00           H  
HETATM   99  H55 UNL     1      10.727   5.184  -0.412  1.00  0.00           H  
HETATM  100  H56 UNL     1      10.406   4.099  -2.936  1.00  0.00           H  
HETATM  101  H57 UNL     1      11.530   3.310   0.701  1.00  0.00           H  
HETATM  102  H58 UNL     1      12.258   3.090  -0.885  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3    3   44
CONECT    3    4   38
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   28   35
CONECT   27   74
CONECT   28   29   30   31
CONECT   29   75   76   77
CONECT   30   78   79   80
CONECT   31   32   81   82
CONECT   32   33   34   83
CONECT   33   84
CONECT   34   35   85   86
CONECT   35   36   37
CONECT   36   87   88   89
CONECT   37   90
CONECT   38   39   40   41
CONECT   39   91   92   93
CONECT   40   94   95   96
CONECT   41   42   97   98
CONECT   42   43   44   99
CONECT   43  100
CONECT   44  101  102
END

HMDB0034977
     RDKit          3D
Karpoxanthin
102103  0  0  0  0  0  0  0  0999 V2000
   11.4598    0.6202   -0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6453    1.8030   -0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2768    1.6398   -0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8336    0.2946   -0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6014   -0.1376   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920   -1.5275   -0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4317   -2.4530   -1.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0793   -2.0716   -0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4155   -3.1993    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3S,3'r,5R,6R)-5,6-dihydro-3,3',5,6-Tetrahydroxy-beta,beta-carotene	HMDB
Carpoxanthin	HMDB

Chemical Formula

C₄₀H₅₈O₄

Average Molecular Weight

602.8861

Monoisotopic Molecular Weight

602.433510344

IUPAC Name

1-[(1E,3Z,5Z,7E,9Z,11E,13Z,15Z,17E)-18-(4-hydroxy-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]-2,6,6-trimethylcyclohexane-1,2,4-triol

Traditional Name

1-[(1E,3Z,5Z,7E,9Z,11E,13Z,15Z,17E)-18-(4-hydroxy-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]-2,6,6-trimethylcyclohexane-1,2,4-triol

CAS Registry Number

99664-48-9

SMILES

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

InChI Identifier

InChI=1S/C40H58O4/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40(44)38(8,9)27-35(42)28-39(40,10)43/h11-24,34-35,41-44H,25-28H2,1-10H3/b12-11-,17-13-,18-14-,22-21+,24-23+,29-15+,30-16+,31-19-,32-20-

InChI Key

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

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034977)
Membrane (HMDB: HMDB0034977)

Pepper (FooDB: FOOD00040)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Orange bell pepper (FooDB: FOOD00879)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	182 - 183 °C	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	0.0011 g/L	ALOGPS
logP	7	ALOGPS
logP	6.64	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	12.91	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.92 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	197.15 m³·mol⁻¹	ChemAxon
Polarizability	73.9 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	252.836	31661259
DarkChem	[M-H]-	243.769	31661259
DeepCCS	[M+H]+	267.653	30932474
DeepCCS	[M-H]-	265.815	30932474
DeepCCS	[M-2H]-	299.055	30932474
DeepCCS	[M+Na]+	273.376	30932474
AllCCS	[M+H]+	266.2	32859911
AllCCS	[M+H-H2O]+	264.7	32859911
AllCCS	[M+NH4]+	267.7	32859911
AllCCS	[M+Na]+	268.1	32859911
AllCCS	[M-H]-	243.1	32859911
AllCCS	[M+Na-2H]-	247.9	32859911
AllCCS	[M+HCOO]-	253.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Karpoxanthin	C\C(\C=C/C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C/C=C\C=C(/C)\C=C/C=C(/C)\C=C\C1(O)C(C)(C)CC(O)CC1(C)O	6394.2	Standard polar	33892256
Karpoxanthin	C\C(\C=C/C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C/C=C\C=C(/C)\C=C/C=C(/C)\C=C\C1(O)C(C)(C)CC(O)CC1(C)O	4661.1	Standard non polar	33892256
Karpoxanthin	C\C(\C=C/C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C/C=C\C=C(/C)\C=C/C=C(/C)\C=C\C1(O)C(C)(C)CC(O)CC1(C)O	4592.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Karpoxanthin,1TMS,isomer #1	CC1=C(/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(C)\C=C\C2(O)C(C)(C)CC(O)CC2(C)O)C(C)(C)CC(O[Si](C)(C)C)C1	5011.5	Semi standard non polar	33892256
Karpoxanthin,1TMS,isomer #2	CC1=C(/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(C)\C=C\C2(O[Si](C)(C)C)C(C)(C)CC(O)CC2(C)O)C(C)(C)CC(O)C1	4995.5	Semi standard non polar	33892256
Karpoxanthin,1TMS,isomer #3	CC1=C(/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(C)\C=C\C2(O)C(C)(C)CC(O[Si](C)(C)C)CC2(C)O)C(C)(C)CC(O)C1	5008.4	Semi standard non polar	33892256
Karpoxanthin,1TMS,isomer #4	CC1=C(/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(C)\C=C\C2(O)C(C)(C)CC(O)CC2(C)O[Si](C)(C)C)C(C)(C)CC(O)C1	4947.9	Semi standard non polar	33892256
Karpoxanthin,2TMS,isomer #1	CC1=C(/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(C)\C=C\C2(O[Si](C)(C)C)C(C)(C)CC(O)CC2(C)O)C(C)(C)CC(O[Si](C)(C)C)C1	4879.0	Semi standard non polar	33892256
Karpoxanthin,2TMS,isomer #2	CC1=C(/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(C)\C=C\C2(O)C(C)(C)CC(O[Si](C)(C)C)CC2(C)O)C(C)(C)CC(O[Si](C)(C)C)C1	4877.0	Semi standard non polar	33892256
Karpoxanthin,2TMS,isomer #3	CC1=C(/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(C)\C=C\C2(O)C(C)(C)CC(O)CC2(C)O[Si](C)(C)C)C(C)(C)CC(O[Si](C)(C)C)C1	4830.6	Semi standard non polar	33892256
Karpoxanthin,2TMS,isomer #4	CC1=C(/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(C)\C=C\C2(O[Si](C)(C)C)C(C)(C)CC(O[Si](C)(C)C)CC2(C)O)C(C)(C)CC(O)C1	4901.1	Semi standard non polar	33892256
Karpoxanthin,2TMS,isomer #5	CC1=C(/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(C)\C=C\C2(O[Si](C)(C)C)C(C)(C)CC(O)CC2(C)O[Si](C)(C)C)C(C)(C)CC(O)C1	4889.7	Semi standard non polar	33892256
Karpoxanthin,2TMS,isomer #6	CC1=C(/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(C)\C=C\C2(O)C(C)(C)CC(O[Si](C)(C)C)CC2(C)O[Si](C)(C)C)C(C)(C)CC(O)C1	4850.8	Semi standard non polar	33892256
Karpoxanthin,3TMS,isomer #1	CC1=C(/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(C)\C=C\C2(O[Si](C)(C)C)C(C)(C)CC(O[Si](C)(C)C)CC2(C)O)C(C)(C)CC(O[Si](C)(C)C)C1	4787.4	Semi standard non polar	33892256
Karpoxanthin,3TMS,isomer #2	CC1=C(/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(C)\C=C\C2(O[Si](C)(C)C)C(C)(C)CC(O)CC2(C)O[Si](C)(C)C)C(C)(C)CC(O[Si](C)(C)C)C1	4782.3	Semi standard non polar	33892256
Karpoxanthin,3TMS,isomer #3	CC1=C(/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(C)\C=C\C2(O)C(C)(C)CC(O[Si](C)(C)C)CC2(C)O[Si](C)(C)C)C(C)(C)CC(O[Si](C)(C)C)C1	4750.2	Semi standard non polar	33892256
Karpoxanthin,3TMS,isomer #4	CC1=C(/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(C)\C=C\C2(O[Si](C)(C)C)C(C)(C)CC(O[Si](C)(C)C)CC2(C)O[Si](C)(C)C)C(C)(C)CC(O)C1	4823.8	Semi standard non polar	33892256
Karpoxanthin,4TMS,isomer #1	CC1=C(/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(C)\C=C\C2(O[Si](C)(C)C)C(C)(C)CC(O[Si](C)(C)C)CC2(C)O[Si](C)(C)C)C(C)(C)CC(O[Si](C)(C)C)C1	4734.1	Semi standard non polar	33892256
Karpoxanthin,1TBDMS,isomer #1	CC1=C(/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(C)\C=C\C2(O)C(C)(C)CC(O)CC2(C)O)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1	5228.5	Semi standard non polar	33892256
Karpoxanthin,1TBDMS,isomer #2	CC1=C(/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(C)\C=C\C2(O[Si](C)(C)C(C)(C)C)C(C)(C)CC(O)CC2(C)O)C(C)(C)CC(O)C1	5202.3	Semi standard non polar	33892256
Karpoxanthin,1TBDMS,isomer #3	CC1=C(/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(C)\C=C\C2(O)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC2(C)O)C(C)(C)CC(O)C1	5224.3	Semi standard non polar	33892256
Karpoxanthin,1TBDMS,isomer #4	CC1=C(/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(C)\C=C\C2(O)C(C)(C)CC(O)CC2(C)O[Si](C)(C)C(C)(C)C)C(C)(C)CC(O)C1	5160.4	Semi standard non polar	33892256
Karpoxanthin,2TBDMS,isomer #1	CC1=C(/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(C)\C=C\C2(O[Si](C)(C)C(C)(C)C)C(C)(C)CC(O)CC2(C)O)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1	5328.5	Semi standard non polar	33892256
Karpoxanthin,2TBDMS,isomer #2	CC1=C(/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(C)\C=C\C2(O)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC2(C)O)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1	5337.3	Semi standard non polar	33892256
Karpoxanthin,2TBDMS,isomer #3	CC1=C(/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(C)\C=C\C2(O)C(C)(C)CC(O)CC2(C)O[Si](C)(C)C(C)(C)C)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1	5289.0	Semi standard non polar	33892256
Karpoxanthin,2TBDMS,isomer #4	CC1=C(/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(C)\C=C\C2(O[Si](C)(C)C(C)(C)C)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC2(C)O)C(C)(C)CC(O)C1	5335.2	Semi standard non polar	33892256
Karpoxanthin,2TBDMS,isomer #5	CC1=C(/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(C)\C=C\C2(O[Si](C)(C)C(C)(C)C)C(C)(C)CC(O)CC2(C)O[Si](C)(C)C(C)(C)C)C(C)(C)CC(O)C1	5322.8	Semi standard non polar	33892256
Karpoxanthin,2TBDMS,isomer #6	CC1=C(/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(C)\C=C\C2(O)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC2(C)O[Si](C)(C)C(C)(C)C)C(C)(C)CC(O)C1	5300.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Karpoxanthin GC-MS (Non-derivatized) - 70eV, Positive	splash10-06ri-0000090000-acb4e4149044f4d112d4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Karpoxanthin GC-MS (1 TMS) - 70eV, Positive	splash10-0a4r-3100049000-2fa3c382577a3482f891	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Karpoxanthin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Karpoxanthin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Karpoxanthin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Karpoxanthin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Karpoxanthin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Karpoxanthin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Karpoxanthin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Karpoxanthin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Karpoxanthin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Karpoxanthin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Karpoxanthin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Karpoxanthin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Karpoxanthin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Karpoxanthin GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Karpoxanthin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Karpoxanthin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Karpoxanthin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Karpoxanthin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Karpoxanthin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Karpoxanthin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Karpoxanthin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Karpoxanthin GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Karpoxanthin GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Karpoxanthin 10V, Positive-QTOF	splash10-014r-0101392000-48519b85d4347f66921d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Karpoxanthin 20V, Positive-QTOF	splash10-014i-0654970000-045c9bae4cb850eaf1f8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Karpoxanthin 40V, Positive-QTOF	splash10-03di-1695330000-aec5141eb2800222eeaf	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Karpoxanthin 10V, Negative-QTOF	splash10-0udi-0200049000-1321c73aa9b8e9b28427	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Karpoxanthin 20V, Negative-QTOF	splash10-0f89-0200395000-d25c33c39dc8447722df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Karpoxanthin 40V, Negative-QTOF	splash10-0a4j-7801690000-5e6108606c8736975996	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Karpoxanthin 10V, Negative-QTOF	splash10-0udi-0100009000-73255f80d3f79b78afad	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Karpoxanthin 20V, Negative-QTOF	splash10-0ue9-0114396000-41f0f1fe0ee76d671268	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Karpoxanthin 40V, Negative-QTOF	splash10-0aps-0434930000-027fb2fd2325729556b3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Karpoxanthin 10V, Positive-QTOF	splash10-0frj-0212392000-c059325956d702201284	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Karpoxanthin 20V, Positive-QTOF	splash10-014i-0113390000-1450f4eeca05cc0493f9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Karpoxanthin 40V, Positive-QTOF	splash10-0udj-0393200000-b9a60c3a508ece8935c9	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020444

KNApSAcK ID

C00022928

Chemspider ID

35013807

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751643

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 Karpoxanthin (HMDB0034977)

MOL for HMDB0034977 (Karpoxanthin)

3D MOL for HMDB0034977 (Karpoxanthin)

3D SDF for HMDB0034977 (Karpoxanthin)

3D-SDF for HMDB0034977 (Karpoxanthin)

PDB for HMDB0034977 (Karpoxanthin)

3D PDB for HMDB0034977 (Karpoxanthin)

SMILES for HMDB0034977 (Karpoxanthin)

INCHI for HMDB0034977 (Karpoxanthin)

Structure for HMDB0034977 (Karpoxanthin)

3D Structure for HMDB0034977 (Karpoxanthin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra