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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:21:59 UTC

Update Date

2022-03-07 02:55:12 UTC

HMDB ID

HMDB0037122

Secondary Accession Numbers

HMDB37122

Metabolite Identification

Common Name

Nigroxanthin

Description

Nigroxanthin 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 Nigroxanthin.

Structure

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


  Mrv0541 02241209242D          

 42 43  0  0  0  0            999 V2000
   -7.8579   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8579   -1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1446   -1.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4325   -1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4325   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1446    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5725   -1.4418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7179   -1.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
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 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
M  END

HMDB0037122
     RDKit          3D
Nigroxanthin
 96 97  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241209242D          

 42 43  0  0  0  0            999 V2000
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   -6.5617    0.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7179    0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0031   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2884    0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589    0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295    0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8588    0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5735   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2882    0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0029   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7176    0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4325   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1471    0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2884    1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295    1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441   -1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0029   -1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5725    0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5725    1.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1471    1.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4325    1.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1471   -0.6172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4468   -0.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4420   -0.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 33  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 34  1  0  0  0  0
 29 38  1  0  0  0  0
 29 40  1  0  0  0  0
 34 35  1  0  0  0  0
 34 41  1  0  0  0  0
 34 42  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037122

> <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=CCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H54O2/c1-30(18-13-20-32(3)23-24-37-34(5)28-36(41)29-38(37,7)8)16-11-12-17-31(2)19-14-21-33(4)25-27-40(42)35(6)22-15-26-39(40,9)10/h11-25,27,36,41-42H,6,26,28-29H2,1-5,7-10H3/b12-11+,18-13+,19-14+,24-23+,27-25+,30-16+,31-17+,32-20+,33-21+

> <INCHI_KEY>
BYJIOUBZISYXSQ-JEFJXCMXSA-N

> <FORMULA>
C40H54O2

> <MOLECULAR_WEIGHT>
566.8556

> <EXACT_MASS>
566.412380972

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
72.6438734045808

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.47

> <JCHEM_LOGP>
8.629547566333333

> <ALOGPS_LOGS>
-5.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.91806859184518

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.907213404525137

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5136872053217457

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
194.81210000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.13e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037122
     RDKit          3D
Nigroxanthin
 96 97  0  0  0  0  0  0  0  0999 V2000
  -11.4805   -1.1034   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0886    0.0853    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2706    0.3563    1.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5131    1.4715    1.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5100    2.4340    1.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5789    2.5167    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9031    3.1735   -0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5027    3.5434   -0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3811    1.2295   -0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4282    0.9979   -1.6496 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1738    1.4347   -1.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9856    0.9527   -1.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8214    1.1669   -2.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8933    1.9563   -3.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6668    0.6859   -1.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3927    0.7894   -2.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3315    0.3297   -1.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422    0.2953   -2.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4581    0.7920   -3.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0587   -0.1489   -1.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6295   -0.2787   -1.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0371   -0.6466   -0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518   -0.7972   -0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0598   -1.0653    0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281   -1.1729    1.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4803   -1.0904    0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3079   -1.1654    1.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204   -1.1817    1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7057   -1.1101    2.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3661   -0.9986    3.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0716   -1.2555    1.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1719   -1.0282    2.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5179   -1.2098    1.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5911   -0.9696    2.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4161   -0.5137    3.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9794   -1.1958    2.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9487   -2.0728    0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2076   -2.3703    0.3436 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0776   -1.4147   -0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6159   -1.5195    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8227   -0.5299   -0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1973   -2.9208    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2521   -1.9556    0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5422   -0.4002    1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9087    1.7215    2.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2660    3.4790    1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4916    2.1490    1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7579    3.9914   -1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4242    3.5905    0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5693    2.4181   -0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8093    4.0722   -1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5184    3.0742   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4147    4.3296    0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2252    1.4222   -2.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2681    1.9718   -2.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9213    0.3673   -0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9336    2.0819   -3.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6454    1.5768   -4.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2048    2.9922   -3.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6951    0.1397   -0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2799    1.1948   -3.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5314   -0.1405   -0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3886    0.9662   -4.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0160    1.8035   -3.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    0.0994   -4.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5035   -0.5080   -0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1596   -0.0922   -2.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5709   -0.8118    0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0218   -0.7237   -1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0028   -0.1638    2.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7007   -1.7364    2.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2181   -1.6816    1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0022   -1.0610   -0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9191   -1.2049    2.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691   -1.2459    0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5192   -0.2642    3.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0243   -1.9561    4.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2315   -0.6635    4.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1723   -1.6955    0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1253   -0.6683    3.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7334    0.3690    3.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3874   -0.1887    4.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9850   -1.2671    4.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5787   -0.2861    1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5141   -1.8353    2.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4776   -3.0369    1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8700   -2.3927    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2009   -1.8719   -1.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2586   -0.3238   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2153    0.1245    0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1961   -1.0672   -1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5611    0.1369   -1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9088   -3.4314    0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0106   -3.5115   -0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3609   -2.9807   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -14.668  -0.382   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.668  -1.922   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.337  -2.691   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.007  -1.922   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.007  -0.382   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.337   0.385   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -16.002  -2.691   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -10.673  -2.691   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -14.106   1.719   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.249   1.473   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.673   0.387   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.339  -0.382   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.005   0.387   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.671  -0.382   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.337   0.387   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.002  -0.382   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.668   0.387   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -0.382   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.387   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.382   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.668   0.387   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.002  -0.382   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.336   0.387   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.671  -0.382   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.005   0.387   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.339  -0.382   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.673   0.387   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.007  -0.382   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.341   0.387   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.005   1.927   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.668   1.927   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.002  -1.922   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.339  -1.922   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.671  -0.385   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.002   0.387   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.002   1.922   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.671   2.689   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.341   1.922   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.007   2.691   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.341  -1.152   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      13.901  -1.719   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.758  -1.473   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6   11                                                  
CONECT    6    1    5    9   10                                             
CONECT    7    2                                                            
CONECT    8    4                                                            
CONECT    9    6                                                            
CONECT   10    6                                                            
CONECT   11    5   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   30                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   31                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   32                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   33                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   34   38   40                                             
CONECT   30   13                                                            
CONECT   31   17                                                            
CONECT   32   22                                                            
CONECT   33   26                                                            
CONECT   34   29   35   41   42                                             
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   29   37   39                                                  
CONECT   39   38                                                            
CONECT   40   29                                                            
CONECT   41   34                                                            
CONECT   42   34                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

COMPND    HMDB0037122
HETATM    1  C1  UNL     1     -11.480  -1.103  -0.134  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.089   0.085   0.118  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.271   0.356   1.346  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.513   1.471   1.942  1.00  0.00           C  
HETATM    5  C5  UNL     1     -11.510   2.434   1.485  1.00  0.00           C  
HETATM    6  C6  UNL     1     -11.579   2.517   0.008  1.00  0.00           C  
HETATM    7  C7  UNL     1     -12.903   3.173  -0.409  1.00  0.00           C  
HETATM    8  C8  UNL     1     -10.503   3.543  -0.432  1.00  0.00           C  
HETATM    9  C9  UNL     1     -11.381   1.229  -0.753  1.00  0.00           C  
HETATM   10  O1  UNL     1     -12.428   0.998  -1.650  1.00  0.00           O  
HETATM   11  C10 UNL     1     -10.174   1.435  -1.669  1.00  0.00           C  
HETATM   12  C11 UNL     1      -8.986   0.953  -1.389  1.00  0.00           C  
HETATM   13  C12 UNL     1      -7.821   1.167  -2.245  1.00  0.00           C  
HETATM   14  C13 UNL     1      -7.893   1.956  -3.476  1.00  0.00           C  
HETATM   15  C14 UNL     1      -6.667   0.686  -1.847  1.00  0.00           C  
HETATM   16  C15 UNL     1      -5.393   0.789  -2.540  1.00  0.00           C  
HETATM   17  C16 UNL     1      -4.331   0.330  -1.956  1.00  0.00           C  
HETATM   18  C17 UNL     1      -2.942   0.295  -2.383  1.00  0.00           C  
HETATM   19  C18 UNL     1      -2.458   0.792  -3.694  1.00  0.00           C  
HETATM   20  C19 UNL     1      -2.059  -0.149  -1.530  1.00  0.00           C  
HETATM   21  C20 UNL     1      -0.629  -0.279  -1.701  1.00  0.00           C  
HETATM   22  C21 UNL     1       0.037  -0.647  -0.591  1.00  0.00           C  
HETATM   23  C22 UNL     1       1.452  -0.797  -0.622  1.00  0.00           C  
HETATM   24  C23 UNL     1       2.060  -1.065   0.613  1.00  0.00           C  
HETATM   25  C24 UNL     1       1.228  -1.173   1.759  1.00  0.00           C  
HETATM   26  C25 UNL     1       3.480  -1.090   0.535  1.00  0.00           C  
HETATM   27  C26 UNL     1       4.308  -1.165   1.580  1.00  0.00           C  
HETATM   28  C27 UNL     1       5.720  -1.182   1.319  1.00  0.00           C  
HETATM   29  C28 UNL     1       6.706  -1.110   2.202  1.00  0.00           C  
HETATM   30  C29 UNL     1       6.366  -0.999   3.619  1.00  0.00           C  
HETATM   31  C30 UNL     1       8.072  -1.255   1.713  1.00  0.00           C  
HETATM   32  C31 UNL     1       9.172  -1.028   2.332  1.00  0.00           C  
HETATM   33  C32 UNL     1      10.518  -1.210   1.762  1.00  0.00           C  
HETATM   34  C33 UNL     1      11.591  -0.970   2.535  1.00  0.00           C  
HETATM   35  C34 UNL     1      11.416  -0.514   3.936  1.00  0.00           C  
HETATM   36  C35 UNL     1      12.979  -1.196   2.074  1.00  0.00           C  
HETATM   37  C36 UNL     1      12.949  -2.073   0.847  1.00  0.00           C  
HETATM   38  O2  UNL     1      14.208  -2.370   0.344  1.00  0.00           O  
HETATM   39  C37 UNL     1      12.078  -1.415  -0.158  1.00  0.00           C  
HETATM   40  C38 UNL     1      10.616  -1.520   0.320  1.00  0.00           C  
HETATM   41  C39 UNL     1       9.823  -0.530  -0.510  1.00  0.00           C  
HETATM   42  C40 UNL     1      10.197  -2.921   0.043  1.00  0.00           C  
HETATM   43  H1  UNL     1     -11.252  -1.956   0.498  1.00  0.00           H  
HETATM   44  H2  UNL     1     -12.091  -1.356  -1.030  1.00  0.00           H  
HETATM   45  H3  UNL     1      -9.542  -0.400   1.659  1.00  0.00           H  
HETATM   46  H4  UNL     1      -9.909   1.722   2.851  1.00  0.00           H  
HETATM   47  H5  UNL     1     -11.266   3.479   1.869  1.00  0.00           H  
HETATM   48  H6  UNL     1     -12.492   2.149   1.953  1.00  0.00           H  
HETATM   49  H7  UNL     1     -12.758   3.991  -1.135  1.00  0.00           H  
HETATM   50  H8  UNL     1     -13.424   3.591   0.495  1.00  0.00           H  
HETATM   51  H9  UNL     1     -13.569   2.418  -0.853  1.00  0.00           H  
HETATM   52  H10 UNL     1     -10.809   4.072  -1.358  1.00  0.00           H  
HETATM   53  H11 UNL     1      -9.518   3.074  -0.491  1.00  0.00           H  
HETATM   54  H12 UNL     1     -10.415   4.330   0.365  1.00  0.00           H  
HETATM   55  H13 UNL     1     -12.225   1.422  -2.542  1.00  0.00           H  
HETATM   56  H14 UNL     1     -10.268   1.972  -2.592  1.00  0.00           H  
HETATM   57  H15 UNL     1      -8.921   0.367  -0.475  1.00  0.00           H  
HETATM   58  H16 UNL     1      -6.934   2.082  -3.975  1.00  0.00           H  
HETATM   59  H17 UNL     1      -8.645   1.577  -4.212  1.00  0.00           H  
HETATM   60  H18 UNL     1      -8.205   2.992  -3.138  1.00  0.00           H  
HETATM   61  H19 UNL     1      -6.695   0.140  -0.880  1.00  0.00           H  
HETATM   62  H20 UNL     1      -5.280   1.195  -3.511  1.00  0.00           H  
HETATM   63  H21 UNL     1      -4.531  -0.141  -0.957  1.00  0.00           H  
HETATM   64  H22 UNL     1      -3.389   0.966  -4.323  1.00  0.00           H  
HETATM   65  H23 UNL     1      -2.016   1.804  -3.563  1.00  0.00           H  
HETATM   66  H24 UNL     1      -1.841   0.099  -4.264  1.00  0.00           H  
HETATM   67  H25 UNL     1      -2.504  -0.508  -0.569  1.00  0.00           H  
HETATM   68  H26 UNL     1      -0.160  -0.092  -2.617  1.00  0.00           H  
HETATM   69  H27 UNL     1      -0.571  -0.812   0.267  1.00  0.00           H  
HETATM   70  H28 UNL     1       2.022  -0.724  -1.505  1.00  0.00           H  
HETATM   71  H29 UNL     1       1.003  -0.164   2.202  1.00  0.00           H  
HETATM   72  H30 UNL     1       1.701  -1.736   2.632  1.00  0.00           H  
HETATM   73  H31 UNL     1       0.218  -1.682   1.624  1.00  0.00           H  
HETATM   74  H32 UNL     1       4.002  -1.061  -0.440  1.00  0.00           H  
HETATM   75  H33 UNL     1       3.919  -1.205   2.564  1.00  0.00           H  
HETATM   76  H34 UNL     1       6.069  -1.246   0.282  1.00  0.00           H  
HETATM   77  H35 UNL     1       5.519  -0.264   3.747  1.00  0.00           H  
HETATM   78  H36 UNL     1       6.024  -1.956   4.073  1.00  0.00           H  
HETATM   79  H37 UNL     1       7.232  -0.664   4.238  1.00  0.00           H  
HETATM   80  H38 UNL     1       8.172  -1.695   0.706  1.00  0.00           H  
HETATM   81  H39 UNL     1       9.125  -0.668   3.355  1.00  0.00           H  
HETATM   82  H40 UNL     1      10.733   0.369   3.986  1.00  0.00           H  
HETATM   83  H41 UNL     1      12.387  -0.189   4.378  1.00  0.00           H  
HETATM   84  H42 UNL     1      10.985  -1.267   4.601  1.00  0.00           H  
HETATM   85  H43 UNL     1      13.579  -0.286   1.979  1.00  0.00           H  
HETATM   86  H44 UNL     1      13.514  -1.835   2.870  1.00  0.00           H  
HETATM   87  H45 UNL     1      12.478  -3.037   1.151  1.00  0.00           H  
HETATM   88  H46 UNL     1      14.870  -2.393   1.077  1.00  0.00           H  
HETATM   89  H47 UNL     1      12.201  -1.872  -1.142  1.00  0.00           H  
HETATM   90  H48 UNL     1      12.259  -0.324  -0.284  1.00  0.00           H  
HETATM   91  H49 UNL     1       9.215   0.124   0.139  1.00  0.00           H  
HETATM   92  H50 UNL     1       9.196  -1.067  -1.224  1.00  0.00           H  
HETATM   93  H51 UNL     1      10.561   0.137  -1.064  1.00  0.00           H  
HETATM   94  H52 UNL     1       9.909  -3.431   0.985  1.00  0.00           H  
HETATM   95  H53 UNL     1      11.011  -3.511  -0.459  1.00  0.00           H  
HETATM   96  H54 UNL     1       9.361  -2.981  -0.663  1.00  0.00           H  
CONECT    1    2    2   43   44
CONECT    2    3    9
CONECT    3    4    4   45
CONECT    4    5   46
CONECT    5    6   47   48
CONECT    6    7    8    9
CONECT    7   49   50   51
CONECT    8   52   53   54
CONECT    9   10   11
CONECT   10   55
CONECT   11   12   12   56
CONECT   12   13   57
CONECT   13   14   15   15
CONECT   14   58   59   60
CONECT   15   16   61
CONECT   16   17   17   62
CONECT   17   18   63
CONECT   18   19   20   20
CONECT   19   64   65   66
CONECT   20   21   67
CONECT   21   22   22   68
CONECT   22   23   69
CONECT   23   24   24   70
CONECT   24   25   26
CONECT   25   71   72   73
CONECT   26   27   27   74
CONECT   27   28   75
CONECT   28   29   29   76
CONECT   29   30   31
CONECT   30   77   78   79
CONECT   31   32   32   80
CONECT   32   33   81
CONECT   33   34   34   40
CONECT   34   35   36
CONECT   35   82   83   84
CONECT   36   37   85   86
CONECT   37   38   39   87
CONECT   38   88
CONECT   39   40   89   90
CONECT   40   41   42
CONECT   41   91   92   93
CONECT   42   94   95   96
END

HMDB0037122
     RDKit          3D
Nigroxanthin
 96 97  0  0  0  0  0  0  0  0999 V2000
  -11.4805   -1.1034   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0886    0.0853    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2706    0.3563    1.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5131    1.4715    1.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5100    2.4340    1.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5789    2.5167    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9031    3.1735   -0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5027    3.5434   -0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3811    1.2295   -0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4282    0.9979   -1.6496 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1738    1.4347   -1.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9856    0.9527   -1.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8214    1.1669   -2.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8933    1.9563   -3.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6668    0.6859   -1.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3927    0.7894   -2.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3315    0.3297   -1.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422    0.2953   -2.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4581    0.7920   -3.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0587   -0.1489   -1.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6295   -0.2787   -1.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0371   -0.6466   -0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518   -0.7972   -0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0598   -1.0653    0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281   -1.1729    1.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4803   -1.0904    0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3079   -1.1654    1.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204   -1.1817    1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7057   -1.1101    2.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3661   -0.9986    3.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0716   -1.2555    1.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1719   -1.0282    2.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5179   -1.2098    1.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5911   -0.9696    2.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4161   -0.5137    3.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9794   -1.1958    2.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9487   -2.0728    0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2076   -2.3703    0.3436 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0776   -1.4147   -0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6159   -1.5195    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8227   -0.5299   -0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1973   -2.9208    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2521   -1.9556    0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0907   -1.3561   -1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5422   -0.4002    1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9087    1.7215    2.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2660    3.4790    1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4916    2.1490    1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7579    3.9914   -1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4242    3.5905    0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5693    2.4181   -0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8093    4.0722   -1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5184    3.0742   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4147    4.3296    0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2252    1.4222   -2.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2681    1.9718   -2.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9213    0.3673   -0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9336    2.0819   -3.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6454    1.5768   -4.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2048    2.9922   -3.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6951    0.1397   -0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2799    1.1948   -3.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5314   -0.1405   -0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3886    0.9662   -4.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0160    1.8035   -3.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    0.0994   -4.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5035   -0.5080   -0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1596   -0.0922   -2.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5709   -0.8118    0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0218   -0.7237   -1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0028   -0.1638    2.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7007   -1.7364    2.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2181   -1.6816    1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0022   -1.0610   -0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9191   -1.2049    2.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691   -1.2459    0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5192   -0.2642    3.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0243   -1.9561    4.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2315   -0.6635    4.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1723   -1.6955    0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1253   -0.6683    3.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7334    0.3690    3.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3874   -0.1887    4.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9850   -1.2671    4.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5787   -0.2861    1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5141   -1.8353    2.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4776   -3.0369    1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8700   -2.3927    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2009   -1.8719   -1.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2586   -0.3238   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2153    0.1245    0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1961   -1.0672   -1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5611    0.1369   -1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9088   -3.4314    0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0106   -3.5115   -0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3609   -2.9807   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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  9 10  1  0
  9 11  1  0
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 42 96  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3R,6's)-3',18'-didehydro-beta,epsilon-Carotene-3,6'-diol	HMDB

Chemical Formula

C₄₀H₅₄O₂

Average Molecular Weight

566.8556

Monoisotopic Molecular Weight

566.412380972

IUPAC Name

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

Traditional Name

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

CAS Registry Number

158312-69-7

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=CCC1(C)C

InChI Identifier

InChI=1S/C40H54O2/c1-30(18-13-20-32(3)23-24-37-34(5)28-36(41)29-38(37,7)8)16-11-12-17-31(2)19-14-21-33(4)25-27-40(42)35(6)22-15-26-39(40,9)10/h11-25,27,36,41-42H,6,26,28-29H2,1-5,7-10H3/b12-11+,18-13+,19-14+,24-23+,27-25+,30-16+,31-17+,32-20+,33-21+

InChI Key

BYJIOUBZISYXSQ-JEFJXCMXSA-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
Tertiary alcohol
Secondary alcohol
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

Cytoplasm (HMDB: HMDB0037122)
Cell membrane (HMDB: HMDB0037122)

Cellular substructure

Extracellular (HMDB: HMDB0037122)
Membrane (HMDB: HMDB0037122)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037122)

Source

Endogenous

Endogenous (HMDB: HMDB0037122)

Plant

Plant (HMDB: HMDB0037122)

Animal

Animal (HMDB: HMDB0037122)

Exogenous

Food

Food (HMDB: HMDB0037122)

Vegetable

Fruit vegetable

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

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0037122)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0037122)

Cellular process

Cell signaling (HMDB: HMDB0037122)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0037122)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0037122)

Nutrient

Nutrient (HMDB: HMDB0037122)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037122)

Emulsifier (HMDB: HMDB0037122)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00071 g/L	ALOGPS
logP	8.47	ALOGPS
logP	8.63	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	18.91	ChemAxon
pKa (Strongest Basic)	-0.51	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	194.81 m³·mol⁻¹	ChemAxon
Polarizability	72.64 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]+	244.1	31661259
DarkChem	[M-H]-	244.82	31661259
DeepCCS	[M+H]+	265.514	30932474
DeepCCS	[M-H]-	263.689	30932474
DeepCCS	[M-2H]-	296.931	30932474
DeepCCS	[M+Na]+	271.189	30932474
AllCCS	[M+H]+	256.9	32859911
AllCCS	[M+H-H2O]+	255.1	32859911
AllCCS	[M+NH4]+	258.5	32859911
AllCCS	[M+Na]+	259.0	32859911
AllCCS	[M-H]-	229.1	32859911
AllCCS	[M+Na-2H]-	232.5	32859911
AllCCS	[M+HCOO]-	236.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nigroxanthin	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=CCC1(C)C	5842.2	Standard polar	33892256
Nigroxanthin	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=CCC1(C)C	4401.3	Standard non polar	33892256
Nigroxanthin	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=CCC1(C)C	4249.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Nigroxanthin,1TMS,isomer #1	C=C1C=CCC(C)(C)C1(O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CC(O[Si](C)(C)C)CC1(C)C	4593.0	Semi standard non polar	33892256
Nigroxanthin,1TMS,isomer #2	C=C1C=CCC(C)(C)C1(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CC(O)CC1(C)C)O[Si](C)(C)C	4604.0	Semi standard non polar	33892256
Nigroxanthin,2TMS,isomer #1	C=C1C=CCC(C)(C)C1(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CC(O[Si](C)(C)C)CC1(C)C)O[Si](C)(C)C	4544.8	Semi standard non polar	33892256
Nigroxanthin,1TBDMS,isomer #1	C=C1C=CCC(C)(C)C1(O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C	4805.3	Semi standard non polar	33892256
Nigroxanthin,1TBDMS,isomer #2	C=C1C=CCC(C)(C)C1(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CC(O)CC1(C)C)O[Si](C)(C)C(C)(C)C	4799.4	Semi standard non polar	33892256
Nigroxanthin,2TBDMS,isomer #1	C=C1C=CCC(C)(C)C1(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C)O[Si](C)(C)C(C)(C)C	4991.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Nigroxanthin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-2200190000-f6ab7139e943af8c0962	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nigroxanthin GC-MS (1 TMS) - 70eV, Positive	splash10-00di-7300039000-344afc0393f7a2ca8108	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nigroxanthin GC-MS ("Nigroxanthin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nigroxanthin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nigroxanthin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nigroxanthin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nigroxanthin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nigroxanthin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	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 - Nigroxanthin 10V, Positive-QTOF	splash10-00kb-0222390000-dae654eacee8d1843ff9	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nigroxanthin 20V, Positive-QTOF	splash10-01ot-1698610000-67d20a62272fa9037b15	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nigroxanthin 40V, Positive-QTOF	splash10-0bt9-4794110000-6268027152728a5ae251	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nigroxanthin 10V, Negative-QTOF	splash10-014i-0200090000-70244e4885a30594c6a9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nigroxanthin 20V, Negative-QTOF	splash10-014i-0200190000-b2831b967d1042d34009	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nigroxanthin 40V, Negative-QTOF	splash10-000b-0951250000-b5d5aab689f1722da3b7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nigroxanthin 10V, Negative-QTOF	splash10-014i-0101090000-54f4a4eb1be2c77ff70f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nigroxanthin 20V, Negative-QTOF	splash10-066r-0227290000-f3af77e3e43ec5eb451b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nigroxanthin 40V, Negative-QTOF	splash10-008a-0139110000-18629a76c9a2eb78a870	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nigroxanthin 10V, Positive-QTOF	splash10-0002-0111290000-a631529d41890ff3dd3b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nigroxanthin 20V, Positive-QTOF	splash10-001j-0369460000-a098829ff6aa79385acf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nigroxanthin 40V, Positive-QTOF	splash10-002b-1039300000-fe457c75e59d132ada00	2021-09-23	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

FDB016116

KNApSAcK ID

C00022869

Chemspider ID

35014377

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752157

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 Nigroxanthin (HMDB0037122)

MOL for HMDB0037122 (Nigroxanthin)

3D MOL for HMDB0037122 (Nigroxanthin)

3D SDF for HMDB0037122 (Nigroxanthin)

3D-SDF for HMDB0037122 (Nigroxanthin)

PDB for HMDB0037122 (Nigroxanthin)

3D PDB for HMDB0037122 (Nigroxanthin)

SMILES for HMDB0037122 (Nigroxanthin)

INCHI for HMDB0037122 (Nigroxanthin)

Structure for HMDB0037122 (Nigroxanthin)

3D Structure for HMDB0037122 (Nigroxanthin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra