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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-30 04:20:52 UTC

Update Date

2021-09-26 22:48:56 UTC

HMDB ID

HMDB0242358

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(1R)-3,5,5-Trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol

Description

cis-Cryptoxanthin 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 very few articles have been published on cis-Cryptoxanthin. This compound has been identified in human blood as reported by (PMID: 31557052 ). (1r)-3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (1R)-3,5,5-Trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533007301516532D          

 41 42  0  0  0  0            999 V2000
   15.7184   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1868   -8.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2474   -8.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8223   -7.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7617   -7.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 16 11  1  4  0  0  0
 12 17  1  4  0  0  0
 18 13  2  0  0  0  0
 19 14  2  0  0  0  0
 20 13  1  4  0  0  0
 21 14  1  4  0  0  0
 22 15  1  0  0  0  0
 25 23  2  0  0  0  0
 26 24  2  0  0  0  0
 27 15  1  0  0  0  0
 30  1  1  0  0  0  0
 30 16  2  0  0  0  0
 18 30  1  4  0  0  0
 31  2  1  4  0  0  0
 31 17  2  0  0  0  0
 19 31  1  4  0  0  0
 32  3  1  0  0  0  0
 32 20  2  0  0  0  0
 32 23  1  0  0  0  0
 33  4  1  0  0  0  0
 33 21  2  0  0  0  0
 33 24  1  0  0  0  0
 34  5  1  0  0  0  0
 34 22  1  0  0  0  0
 35  6  1  0  0  0  0
 35 28  1  0  0  0  0
 36 28  1  0  0  0  0
 36 29  1  0  0  0  0
 25 37  1  4  0  0  0
 37 34  2  0  0  0  0
 26 38  1  4  0  0  0
 38 35  2  0  0  0  0
 39  7  1  0  0  0  0
 39  8  1  0  0  0  0
 39 27  1  0  0  0  0
 39 37  1  0  0  0  0
 40  9  1  0  0  0  0
 40 10  1  0  0  0  0
 40 29  1  0  0  0  0
 40 38  1  0  0  0  0
 41 36  1  0  0  0  0
M  END

HMDB0243612
     RDKit          3D
(3S)-beta-Cryptoxanthin
 97 98  0  0  0  0  0  0  0  0999 V2000
    4.1053    0.3233    1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9426   -0.2753    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -1.6768    0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101   -2.6893    0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7991   -2.5829    0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8572   -3.4076    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7397   -4.8562    0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0814   -2.6881    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972   -2.9565    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2279   -1.8146   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5025   -2.0843   -0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9884   -3.4843    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5842   -1.0946   -0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9946    0.3051   -0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7566    0.2579   -1.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6282   -0.5341   -0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1027    0.3552    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6345   -0.7619   -1.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9384    0.5558    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747    1.9201    0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5701    2.4812    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3257    1.6632   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407    1.8765   -0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365    3.1287   -0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1957    0.9602   -1.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3700    0.5522   -2.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5477    0.8803   -1.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8675    1.1204   -1.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4875    2.2667   -0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2253    1.3807   -1.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6890    0.9793   -0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9189    0.9780    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9607    0.4272    1.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6811   -0.1305    2.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2320    0.2919    2.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1609   -0.3619    1.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2941   -0.9211    1.7538 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3854    0.6101    0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2253    1.5514   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4294    2.7801    0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2441    2.0618   -1.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6171    0.6899    2.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3389    1.3229    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9332   -0.2530    1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948   -1.9550    0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9653   -3.7272    0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1693   -1.5117    0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5250   -5.3781    0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9416   -5.1295    1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7078   -5.1911    0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8462   -1.5725    0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7059   -3.9301    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0881   -3.5124   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5831   -3.7778    1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5478   -4.2105   -0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0461   -1.2382   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3803   -1.2154    0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6982    0.5273    0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6579    1.0740   -0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3231    1.2700   -1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9813   -0.1972   -2.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8058    1.2225    0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1312   -0.1603    1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0705    0.7457    0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0183   -0.3218   -2.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6915   -0.2261   -1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5283   -1.8348   -1.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383    0.0198   -0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4767    2.6070    1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4781    3.5719    0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    0.6897   -0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    3.7637    0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5622    3.7989   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0260    3.0107    0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3654    0.4000   -2.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0138   -0.2892   -2.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0482    0.0047   -2.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8413    2.9052   -0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4827    2.6538   -0.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1503    1.5523    0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8279    1.8481   -2.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8464    0.4576    0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9141    0.6799    2.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9410   -0.4764    3.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3411   -0.9865    1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6537    1.1680    2.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0727   -0.5468    3.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4898   -1.1583    0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0334   -1.8593    2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5372   -0.0006   -0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2937    1.2092    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4178    2.8202    1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3312    3.7123    0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6237    2.8691    1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6958    3.0133   -1.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0396    1.2962   -2.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3375    2.3693   -1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
  2 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 16 10  1  0
 39 32  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
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  8 51  1  0
  9 52  1  0
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 12 55  1  0
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 24 72  1  0
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 34 83  1  0
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 35 86  1  0
 35 87  1  0
 36 88  1  0
 37 89  1  0
 38 90  1  0
 38 91  1  0
 40 92  1  0
 40 93  1  0
 40 94  1  0
 41 95  1  0
 41 96  1  0
 41 97  1  0
M  END


  Mrv1533007301516532D          

 41 42  0  0  0  0            999 V2000
   15.7184   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4328   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0039   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.5775   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.7210   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 26 24  2  0  0  0  0
 27 15  1  0  0  0  0
 30  1  1  0  0  0  0
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 18 30  1  4  0  0  0
 31  2  1  4  0  0  0
 31 17  2  0  0  0  0
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 32  3  1  0  0  0  0
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 40 38  1  0  0  0  0
 41 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242358

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3

> <INCHI_KEY>
DMASLKHVQRHNES-UHFFFAOYSA-N

> <FORMULA>
C40H56O

> <MOLECULAR_WEIGHT>
552.887

> <EXACT_MASS>
552.433116423

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
73.05091370891473

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-ol

> <ALOGPS_LOGP>
9.08

> <JCHEM_LOGP>
9.737362572999999

> <ALOGPS_LOGS>
-6.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.907213404525137

> <JCHEM_PKA_STRONGEST_BASIC>
-1.089784856860705

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
193.2813

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.03e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0243612
     RDKit          3D
(3S)-beta-Cryptoxanthin
 97 98  0  0  0  0  0  0  0  0999 V2000
    4.1053    0.3233    1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 83  1  0
 34 84  1  0
 34 85  1  0
 35 86  1  0
 35 87  1  0
 36 88  1  0
 37 89  1  0
 38 90  1  0
 38 91  1  0
 40 92  1  0
 40 93  1  0
 40 94  1  0
 41 95  1  0
 41 96  1  0
 41 97  1  0
M  END

HEADER    PROTEIN                                 30-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-15         0                                  
HETATM    1  C   UNK     0      29.341 -12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      36.009 -16.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.006 -12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      41.344 -16.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.673 -19.250   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      42.678  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.015 -14.990   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.995 -14.990   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      46.335 -13.500   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      44.355 -13.500   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.008 -13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      33.342 -14.630   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.674 -13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      38.677 -14.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.675 -14.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.676 -13.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.007 -14.630   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.343 -13.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.340 -14.630   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      40.010 -13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.005 -19.250   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      42.678 -13.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      42.678 -12.320   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      45.345  -9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      46.679 -11.550   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.341 -13.860   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      36.009 -14.630   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      24.006 -13.860   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      41.344 -14.630   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.339 -18.480   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      44.011 -10.010   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      46.679 -10.010   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      44.011 -11.550   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      45.345 -12.320   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      48.012  -9.240   0.000  0.00  0.00           O+0
CONECT    1   30                                                            
CONECT    2   31                                                            
CONECT    3   32                                                            
CONECT    4   33                                                            
CONECT    5   34                                                            
CONECT    6   35                                                            
CONECT    7   39                                                            
CONECT    8   39                                                            
CONECT    9   40                                                            
CONECT   10   40                                                            
CONECT   11   12   16                                                       
CONECT   12   11   17                                                       
CONECT   13   18   20                                                       
CONECT   14   19   21                                                       
CONECT   15   22   27                                                       
CONECT   16   11   30                                                       
CONECT   17   12   31                                                       
CONECT   18   13   30                                                       
CONECT   19   14   31                                                       
CONECT   20   13   32                                                       
CONECT   21   14   33                                                       
CONECT   22   15   34                                                       
CONECT   23   25   32                                                       
CONECT   24   26   33                                                       
CONECT   25   23   37                                                       
CONECT   26   24   38                                                       
CONECT   27   15   39                                                       
CONECT   28   35   36                                                       
CONECT   29   36   40                                                       
CONECT   30    1   16   18                                                  
CONECT   31    2   17   19                                                  
CONECT   32    3   20   23                                                  
CONECT   33    4   21   24                                                  
CONECT   34    5   22   37                                                  
CONECT   35    6   28   38                                                  
CONECT   36   28   29   41                                                  
CONECT   37   25   34   39                                                  
CONECT   38   26   35   40                                                  
CONECT   39    7    8   27   37                                             
CONECT   40    9   10   29   38                                             
CONECT   41   36                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   84    0
END

COMPND    HMDB0242358
HETATM    1  C1  UNL     1      -2.743   0.271  -1.844  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.079   0.415  -0.421  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.472   0.390   0.036  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.473   0.320  -0.642  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.629   0.237  -1.442  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.925   0.232  -1.095  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.796   0.113  -2.350  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.511   0.637   0.128  1.00  0.00           C  
HETATM    9  C9  UNL     1      -9.646   0.657   0.726  1.00  0.00           C  
HETATM   10  C10 UNL     1     -10.996   0.286   0.598  1.00  0.00           C  
HETATM   11  C11 UNL     1     -11.892   0.783   1.517  1.00  0.00           C  
HETATM   12  C12 UNL     1     -11.389   1.667   2.590  1.00  0.00           C  
HETATM   13  C13 UNL     1     -13.333   0.593   1.388  1.00  0.00           C  
HETATM   14  C14 UNL     1     -13.850   0.367  -0.021  1.00  0.00           C  
HETATM   15  C15 UNL     1     -12.785  -0.161  -0.968  1.00  0.00           C  
HETATM   16  C16 UNL     1     -11.667  -0.794  -0.174  1.00  0.00           C  
HETATM   17  C17 UNL     1     -10.889  -1.737  -0.975  1.00  0.00           C  
HETATM   18  C18 UNL     1     -12.345  -1.722   0.909  1.00  0.00           C  
HETATM   19  C19 UNL     1      -2.068   0.518   0.451  1.00  0.00           C  
HETATM   20  C20 UNL     1      -0.708   0.493  -0.019  1.00  0.00           C  
HETATM   21  C21 UNL     1       0.425   0.531   0.692  1.00  0.00           C  
HETATM   22  C22 UNL     1       1.640   0.491  -0.155  1.00  0.00           C  
HETATM   23  C23 UNL     1       2.871   0.467   0.311  1.00  0.00           C  
HETATM   24  C24 UNL     1       3.115   0.480   1.767  1.00  0.00           C  
HETATM   25  C25 UNL     1       3.929   0.494  -0.673  1.00  0.00           C  
HETATM   26  C26 UNL     1       5.213   0.372  -0.532  1.00  0.00           C  
HETATM   27  C27 UNL     1       5.994   0.165   0.622  1.00  0.00           C  
HETATM   28  C28 UNL     1       7.337   0.009   0.760  1.00  0.00           C  
HETATM   29  C29 UNL     1       7.706  -0.182   2.205  1.00  0.00           C  
HETATM   30  C30 UNL     1       8.176  -0.166  -0.355  1.00  0.00           C  
HETATM   31  C31 UNL     1       9.356  -0.316  -0.797  1.00  0.00           C  
HETATM   32  C32 UNL     1      10.727  -0.404  -0.498  1.00  0.00           C  
HETATM   33  C33 UNL     1      11.566  -0.758  -1.567  1.00  0.00           C  
HETATM   34  C34 UNL     1      10.987  -1.001  -2.914  1.00  0.00           C  
HETATM   35  C35 UNL     1      12.980  -1.019  -1.348  1.00  0.00           C  
HETATM   36  C36 UNL     1      13.370  -1.457   0.003  1.00  0.00           C  
HETATM   37  O1  UNL     1      14.690  -1.057   0.269  1.00  0.00           O  
HETATM   38  C37 UNL     1      12.425  -1.131   1.121  1.00  0.00           C  
HETATM   39  C38 UNL     1      11.480  -0.011   0.674  1.00  0.00           C  
HETATM   40  C39 UNL     1      10.789   0.483   1.862  1.00  0.00           C  
HETATM   41  C40 UNL     1      12.366   1.183   0.203  1.00  0.00           C  
HETATM   42  H1  UNL     1      -3.542  -0.253  -2.434  1.00  0.00           H  
HETATM   43  H2  UNL     1      -1.877  -0.493  -1.903  1.00  0.00           H  
HETATM   44  H3  UNL     1      -2.459   1.227  -2.266  1.00  0.00           H  
HETATM   45  H4  UNL     1      -4.538   0.437   1.155  1.00  0.00           H  
HETATM   46  H5  UNL     1      -4.713   0.731  -1.760  1.00  0.00           H  
HETATM   47  H6  UNL     1      -6.496   0.110  -2.554  1.00  0.00           H  
HETATM   48  H7  UNL     1      -8.790  -0.919  -2.644  1.00  0.00           H  
HETATM   49  H8  UNL     1      -8.337   0.795  -3.134  1.00  0.00           H  
HETATM   50  H9  UNL     1      -9.774   0.511  -2.127  1.00  0.00           H  
HETATM   51  H10 UNL     1      -7.670   1.118   0.826  1.00  0.00           H  
HETATM   52  H11 UNL     1      -9.456   1.160   1.786  1.00  0.00           H  
HETATM   53  H12 UNL     1     -10.746   1.192   3.331  1.00  0.00           H  
HETATM   54  H13 UNL     1     -10.906   2.544   2.069  1.00  0.00           H  
HETATM   55  H14 UNL     1     -12.271   2.103   3.156  1.00  0.00           H  
HETATM   56  H15 UNL     1     -13.780   1.637   1.656  1.00  0.00           H  
HETATM   57  H16 UNL     1     -13.819  -0.038   2.142  1.00  0.00           H  
HETATM   58  H17 UNL     1     -14.222   1.289  -0.481  1.00  0.00           H  
HETATM   59  H18 UNL     1     -14.692  -0.348   0.053  1.00  0.00           H  
HETATM   60  H19 UNL     1     -13.272  -0.986  -1.555  1.00  0.00           H  
HETATM   61  H20 UNL     1     -12.394   0.565  -1.665  1.00  0.00           H  
HETATM   62  H21 UNL     1      -9.838  -1.848  -0.715  1.00  0.00           H  
HETATM   63  H22 UNL     1     -11.005  -1.542  -2.065  1.00  0.00           H  
HETATM   64  H23 UNL     1     -11.288  -2.810  -0.838  1.00  0.00           H  
HETATM   65  H24 UNL     1     -13.392  -1.794   0.675  1.00  0.00           H  
HETATM   66  H25 UNL     1     -11.891  -2.734   0.770  1.00  0.00           H  
HETATM   67  H26 UNL     1     -12.019  -1.376   1.879  1.00  0.00           H  
HETATM   68  H27 UNL     1      -2.313   0.614   1.484  1.00  0.00           H  
HETATM   69  H28 UNL     1      -0.565   0.456  -1.116  1.00  0.00           H  
HETATM   70  H29 UNL     1       0.433   0.580   1.721  1.00  0.00           H  
HETATM   71  H30 UNL     1       1.492   0.418  -1.189  1.00  0.00           H  
HETATM   72  H31 UNL     1       2.136   0.754   2.276  1.00  0.00           H  
HETATM   73  H32 UNL     1       3.825   1.312   2.010  1.00  0.00           H  
HETATM   74  H33 UNL     1       3.400  -0.509   2.121  1.00  0.00           H  
HETATM   75  H34 UNL     1       3.560   0.688  -1.756  1.00  0.00           H  
HETATM   76  H35 UNL     1       5.777   0.466  -1.545  1.00  0.00           H  
HETATM   77  H36 UNL     1       5.492   0.076   1.583  1.00  0.00           H  
HETATM   78  H37 UNL     1       8.390  -1.079   2.265  1.00  0.00           H  
HETATM   79  H38 UNL     1       8.043   0.709   2.712  1.00  0.00           H  
HETATM   80  H39 UNL     1       6.794  -0.553   2.789  1.00  0.00           H  
HETATM   81  H40 UNL     1       7.408  -0.226  -1.325  1.00  0.00           H  
HETATM   82  H41 UNL     1       9.206  -0.355  -2.029  1.00  0.00           H  
HETATM   83  H42 UNL     1      11.840  -1.393  -3.543  1.00  0.00           H  
HETATM   84  H43 UNL     1      10.193  -1.753  -2.903  1.00  0.00           H  
HETATM   85  H44 UNL     1      10.618  -0.067  -3.336  1.00  0.00           H  
HETATM   86  H45 UNL     1      13.664  -0.206  -1.693  1.00  0.00           H  
HETATM   87  H46 UNL     1      13.223  -1.895  -2.095  1.00  0.00           H  
HETATM   88  H47 UNL     1      13.440  -2.597  -0.000  1.00  0.00           H  
HETATM   89  H48 UNL     1      14.929  -0.356  -0.396  1.00  0.00           H  
HETATM   90  H49 UNL     1      13.007  -0.728   1.964  1.00  0.00           H  
HETATM   91  H50 UNL     1      11.854  -2.011   1.463  1.00  0.00           H  
HETATM   92  H51 UNL     1      10.446  -0.230   2.607  1.00  0.00           H  
HETATM   93  H52 UNL     1      11.472   1.255   2.396  1.00  0.00           H  
HETATM   94  H53 UNL     1       9.960   1.148   1.524  1.00  0.00           H  
HETATM   95  H54 UNL     1      13.373   1.094   0.616  1.00  0.00           H  
HETATM   96  H55 UNL     1      11.863   2.091   0.671  1.00  0.00           H  
HETATM   97  H56 UNL     1      12.284   1.281  -0.861  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3   19   19
CONECT    3    4    4   45
CONECT    4    5   46
CONECT    5    6    6   47
CONECT    6    7    8
CONECT    7   48   49   50
CONECT    8    9    9   51
CONECT    9   10   52
CONECT   10   11   11   16
CONECT   11   12   13
CONECT   12   53   54   55
CONECT   13   14   56   57
CONECT   14   15   58   59
CONECT   15   16   60   61
CONECT   16   17   18
CONECT   17   62   63   64
CONECT   18   65   66   67
CONECT   19   20   68
CONECT   20   21   21   69
CONECT   21   22   70
CONECT   22   23   23   71
CONECT   23   24   25
CONECT   24   72   73   74
CONECT   25   26   26   75
CONECT   26   27   76
CONECT   27   28   28   77
CONECT   28   29   30
CONECT   29   78   79   80
CONECT   30   31   31   81
CONECT   31   32   82
CONECT   32   33   33   39
CONECT   33   34   35
CONECT   34   83   84   85
CONECT   35   36   86   87
CONECT   36   37   38   88
CONECT   37   89
CONECT   38   39   90   91
CONECT   39   40   41
CONECT   40   92   93   94
CONECT   41   95   96   97
END

HMDB0243612
     RDKit          3D
(3S)-beta-Cryptoxanthin
 97 98  0  0  0  0  0  0  0  0999 V2000
    4.1053    0.3233    1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9426   -0.2753    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -1.6768    0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101   -2.6893    0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7991   -2.5829    0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8572   -3.4076    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7397   -4.8562    0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0814   -2.6881    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972   -2.9565    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2279   -1.8146   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5025   -2.0843   -0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9884   -3.4843    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5842   -1.0946   -0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9946    0.3051   -0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7566    0.2579   -1.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6282   -0.5341   -0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1027    0.3552    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6345   -0.7619   -1.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9384    0.5558    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747    1.9201    0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5701    2.4812    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3257    1.6632   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407    1.8765   -0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365    3.1287   -0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1957    0.9602   -1.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3700    0.5522   -2.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5477    0.8803   -1.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8675    1.1204   -1.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4875    2.2667   -0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2253    1.3807   -1.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6890    0.9793   -0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9189    0.9780    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9607    0.4272    1.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6811   -0.1305    2.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2320    0.2919    2.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1609   -0.3619    1.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2941   -0.9211    1.7538 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3854    0.6101    0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2253    1.5514   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4294    2.7801    0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2441    2.0618   -1.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6171    0.6899    2.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3389    1.3229    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9332   -0.2530    1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948   -1.9550    0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9653   -3.7272    0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1693   -1.5117    0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5250   -5.3781    0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9416   -5.1295    1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7078   -5.1911    0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8462   -1.5725    0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7059   -3.9301    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0881   -3.5124   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5831   -3.7778    1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5478   -4.2105   -0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0461   -1.2382   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3803   -1.2154    0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6982    0.5273    0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6579    1.0740   -0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3231    1.2700   -1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9813   -0.1972   -2.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8058    1.2225    0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1312   -0.1603    1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0705    0.7457    0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0183   -0.3218   -2.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6915   -0.2261   -1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5283   -1.8348   -1.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383    0.0198   -0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4767    2.6070    1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4781    3.5719    0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    0.6897   -0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    3.7637    0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5622    3.7989   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0260    3.0107    0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3654    0.4000   -2.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0138   -0.2892   -2.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0482    0.0047   -2.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8413    2.9052   -0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4827    2.6538   -0.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1503    1.5523    0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8279    1.8481   -2.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8464    0.4576    0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9141    0.6799    2.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9410   -0.4764    3.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3411   -0.9865    1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6537    1.1680    2.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0727   -0.5468    3.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4898   -1.1583    0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0334   -1.8593    2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5372   -0.0006   -0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2937    1.2092    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4178    2.8202    1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3312    3.7123    0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6237    2.8691    1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6958    3.0133   -1.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0396    1.2962   -2.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3375    2.3693   -1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
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  2 19  2  3
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 41 95  1  0
 41 96  1  0
 41 97  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₀H₅₆O

Average Molecular Weight

552.887

Monoisotopic Molecular Weight

552.433116423

IUPAC Name

3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-ol

Traditional Name

3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-ol

CAS Registry Number

Not Available

SMILES

CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C

InChI Identifier

InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3

InChI Key

DMASLKHVQRHNES-UHFFFAOYSA-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
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

a xanthophyll (CPD-7409 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

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
logP	9.08	ALOGPS
logP	9.74	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	18.91	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	193.28 m³·mol⁻¹	ChemAxon
Polarizability	73.05 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	244.357	30932474
DeepCCS	[M-H]-	241.962	30932474
DeepCCS	[M-2H]-	274.846	30932474
DeepCCS	[M+Na]+	250.27	30932474
AllCCS	[M+H]+	255.6	32859911
AllCCS	[M+H-H2O]+	253.8	32859911
AllCCS	[M+NH4]+	257.2	32859911
AllCCS	[M+Na]+	257.7	32859911
AllCCS	[M-H]-	228.0	32859911
AllCCS	[M+Na-2H]-	231.4	32859911
AllCCS	[M+HCOO]-	235.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	5.73 minutes	32390414
Predicted by Siyang on May 30, 2022	46.9041 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.74 minutes	32390414

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(1R)-3,5,5-Trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol	CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C	4637.0	Standard non polar	33892256
(1R)-3,5,5-Trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol	CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C	4637.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (1R)-3,5,5-Trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R)-3,5,5-Trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	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 - (1R)-3,5,5-Trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol 10V, Positive-QTOF	splash10-0f79-0423290000-bf7a8e40a11eff7bfe3c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R)-3,5,5-Trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol 20V, Positive-QTOF	splash10-0002-0649100000-9c3f50cab7f2d02e22fd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R)-3,5,5-Trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol 40V, Positive-QTOF	splash10-002k-0569000000-8a2e2a50f957c26b3ab1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R)-3,5,5-Trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol 10V, Negative-QTOF	splash10-0udi-0000090000-d34ae69e503c3f381911	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R)-3,5,5-Trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol 20V, Negative-QTOF	splash10-0udi-0000090000-2fe3377fd40bc851dfc4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R)-3,5,5-Trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol 40V, Negative-QTOF	splash10-000i-0546190000-d1d53215d44121d13684	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R)-3,5,5-Trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol 10V, Positive-QTOF	splash10-0udm-0245960000-e46a01aa0ab6084d83dd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R)-3,5,5-Trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol 20V, Positive-QTOF	splash10-0kgc-0938830000-3a86fb354452060774a3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R)-3,5,5-Trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol 40V, Positive-QTOF	splash10-0ue9-0869300000-0f77a8989c8486bfd908	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R)-3,5,5-Trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol 10V, Negative-QTOF	splash10-0udi-0001090000-8aa53535626cb7b28976	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R)-3,5,5-Trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol 20V, Negative-QTOF	splash10-0udi-0134190000-2136a4d0271b4139969b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R)-3,5,5-Trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol 40V, Negative-QTOF	splash10-003b-0539220000-b35a842d9e44e0d54ea2	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

FDB004656

KNApSAcK ID

Not Available

Chemspider ID

158499

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

182237

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (1R)-3,5,5-Trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol (HMDB0242358)

MOL for HMDB0242358 ((1R)-3,5,5-Trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol)

3D MOL for HMDB0242358 ((1R)-3,5,5-Trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol)

3D SDF for HMDB0242358 ((1R)-3,5,5-Trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol)

3D-SDF for HMDB0242358 ((1R)-3,5,5-Trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol)

PDB for HMDB0242358 ((1R)-3,5,5-Trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol)

3D PDB for HMDB0242358 ((1R)-3,5,5-Trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol)

SMILES for HMDB0242358 ((1R)-3,5,5-Trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol)

INCHI for HMDB0242358 ((1R)-3,5,5-Trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol)

Structure for HMDB0242358 ((1R)-3,5,5-Trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol)

3D Structure for HMDB0242358 ((1R)-3,5,5-Trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra