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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:58:49 UTC

Update Date

2021-09-26 23:15:19 UTC

HMDB ID

HMDB0258426

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Spirilloxanthin

Description

Spirilloxanthin 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 significant number of articles have been published on Spirilloxanthin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Spirilloxanthin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Spirilloxanthin 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


  Mrv1652309112121592D          

 44 43  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125   10.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375    9.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 17 15  1  4  0  0  0
 17 18  2  0  0  0  0
 19 18  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 20  1  4  0  0  0
 22 23  2  0  0  0  0
 24 23  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 27 25  1  4  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 10 35  1  0  0  0  0
  6 36  1  0  0  0  0
 37  2  1  4  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END

HMDB0258426
     RDKit          3D
Spirilloxanthin
104103  0  0  0  0  0  0  0  0999 V2000
   17.4846    0.3000   -0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3276    0.4382   -1.1766 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2201    0.1467   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4112   -1.1792    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0302    1.3204    0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9942    0.0073   -1.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7671   -0.1729   -0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5830   -0.3562   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9194    0.5437    0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6579    1.7528    1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6468    0.4059    1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7426   -0.6241    0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4733   -0.6837    1.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7120    0.1610    1.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    1.0500    2.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3721    0.1292    1.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460   -0.7136    1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2493   -0.6648    1.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3306    0.2782    1.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6389    1.4476    2.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474    0.1309    1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0670    0.9270    1.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2632    0.7253    1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369   -0.2186    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7136   -0.4788   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7306   -1.5586   -1.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8887    0.1556    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1054    0.0880   -0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6861   -0.6127   -1.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0602   -0.5708   -1.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7133    0.2385   -0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6110   -1.0145   -2.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8768   -1.1767   -3.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9630   -0.9771   -2.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2577   -1.0514   -2.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8086   -1.3929   -3.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0820   -0.7868   -1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3371   -0.7713   -1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7169   -0.4203    0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6552    0.7807    0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1462    2.0107   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5814    1.1133    2.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9285    0.3953    0.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3794   -0.3769   -0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3780    0.8191   -0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5050    0.3570    0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8274   -0.8218   -0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0817   -1.8280   -0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4637   -1.7730    0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9099   -1.0901    1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6109    1.0074    1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3351    2.0494    0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9867    1.9284    0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9945    1.0492   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3079   -0.6602   -2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5787   -1.4735   -1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9756   -1.2435   -0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3470    1.5198    1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0411    2.2718    0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8646    2.4845    1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3339    1.1686    1.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1364   -1.4004    0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9287   -1.5633    0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2847    2.0617    2.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1750    0.6051    3.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4670    1.0572    3.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9336    0.7848    2.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0320   -1.5635    0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583   -1.4527    0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7970    2.2136    2.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4970    2.0481    1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8483    1.2458    3.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8622   -0.7065    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0281    1.6790    2.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1173   -1.1727   -2.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3082    1.3294   -0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5051   -0.1800    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7752    0.4163   -0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8756   -1.2619   -3.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1255   -1.4830   -4.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
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 39 94  1  0
 39 95  1  0
 41 96  1  0
 41 97  1  0
 41 98  1  0
 42 99  1  0
 42100  1  0
 42101  1  0
 44102  1  0
 44103  1  0
 44104  1  0
M  END


  Mrv1652309112121592D          

 44 43  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125   10.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375    9.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 17 15  1  4  0  0  0
 17 18  2  0  0  0  0
 19 18  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 20  1  4  0  0  0
 22 23  2  0  0  0  0
 24 23  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 27 25  1  4  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 10 35  1  0  0  0  0
  6 36  1  0  0  0  0
 37  2  1  4  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258426

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)OC

> <INCHI_IDENTIFIER>
InChI=1S/C42H60O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h13-32H,33-34H2,1-12H3

> <INCHI_KEY>
VAZQBTJCYODOSV-UHFFFAOYSA-N

> <FORMULA>
C42H60O2

> <MOLECULAR_WEIGHT>
596.94

> <EXACT_MASS>
596.459331172

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
78.15920011439724

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene

> <ALOGPS_LOGP>
9.24

> <JCHEM_LOGP>
10.363171106

> <ALOGPS_LOGS>
-6.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8416154578584245

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
211.51380000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.21e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258426
     RDKit          3D
Spirilloxanthin
104103  0  0  0  0  0  0  0  0999 V2000
   17.4846    0.3000   -0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3276    0.4382   -1.1766 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2201    0.1467   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4112   -1.1792    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0302    1.3204    0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9942    0.0073   -1.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7671   -0.1729   -0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5830   -0.3562   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9194    0.5437    0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6579    1.7528    1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6468    0.4059    1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7426   -0.6241    0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4733   -0.6837    1.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7120    0.1610    1.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    1.0500    2.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3721    0.1292    1.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460   -0.7136    1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2493   -0.6648    1.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3306    0.2782    1.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6389    1.4476    2.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474    0.1309    1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0670    0.9270    1.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2632    0.7253    1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369   -0.2186    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7136   -0.4788   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7306   -1.5586   -1.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8887    0.1556    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1054    0.0880   -0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6861   -0.6127   -1.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0602   -0.5708   -1.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7133    0.2385   -0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6110   -1.0145   -2.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8768   -1.1767   -3.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9630   -0.9771   -2.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2577   -1.0514   -2.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8086   -1.3929   -3.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0820   -0.7868   -1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3371   -0.7713   -1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7169   -0.4203    0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6552    0.7807    0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1462    2.0107   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5814    1.1133    2.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9285    0.3953    0.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3794   -0.3769   -0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3780    0.8191   -0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5050    0.3570    0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8274   -0.8218   -0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0817   -1.8280   -0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4637   -1.7730    0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9099   -1.0901    1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6109    1.0074    1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3351    2.0494    0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9867    1.9284    0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9945    1.0492   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3079   -0.6602   -2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5787   -1.4735   -1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9756   -1.2435   -0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3470    1.5198    1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0411    2.2718    0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8646    2.4845    1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3339    1.1686    1.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1364   -1.4004    0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9287   -1.5633    0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2847    2.0617    2.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1750    0.6051    3.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4670    1.0572    3.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9336    0.7848    2.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0320   -1.5635    0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583   -1.4527    0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7970    2.2136    2.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4970    2.0481    1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8483    1.2458    3.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8622   -0.7065    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0281    1.6790    2.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0451    1.3835    1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226   -0.8436   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480   -1.1016   -2.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4125   -2.3678   -1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691   -1.9659   -1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    0.8455    0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8214    0.6987    0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1173   -1.1727   -2.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3082    1.3294   -0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5051   -0.1800    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7752    0.4163   -0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8756   -1.2619   -3.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1255   -1.4830   -4.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7467   -0.8803   -1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1510   -2.1875   -4.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8801   -1.7314   -3.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7686   -0.5123   -4.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4787   -0.5120   -0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0929   -0.9924   -1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7557   -0.1814    0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1159   -1.3175    0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1482    2.2703    0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8175    2.8934    0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0949    1.9668   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2333    0.3992    2.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5379    1.0632    2.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9930    2.1188    2.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5122   -0.4997   -0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0594   -1.4603   -0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2587   -0.0872   -1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
  9 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 14 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 19 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  2  3
 35 36  1  0
 35 37  1  0
 37 38  2  3
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 40 43  1  0
 43 44  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  4 49  1  0
  4 50  1  0
  5 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  8 57  1  0
 10 58  1  0
 10 59  1  0
 10 60  1  0
 11 61  1  0
 12 62  1  0
 13 63  1  0
 15 64  1  0
 15 65  1  0
 15 66  1  0
 16 67  1  0
 17 68  1  0
 18 69  1  0
 20 70  1  0
 20 71  1  0
 20 72  1  0
 21 73  1  0
 22 74  1  0
 23 75  1  0
 24 76  1  0
 26 77  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  0
 28 81  1  0
 29 82  1  0
 31 83  1  0
 31 84  1  0
 31 85  1  0
 32 86  1  0
 33 87  1  0
 34 88  1  0
 36 89  1  0
 36 90  1  0
 36 91  1  0
 37 92  1  0
 38 93  1  0
 39 94  1  0
 39 95  1  0
 41 96  1  0
 41 97  1  0
 41 98  1  0
 42 99  1  0
 42100  1  0
 42101  1  0
 44102  1  0
 44103  1  0
 44104  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.780   5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.090   6.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.400   8.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.710   9.336   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.480   8.002   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.020  10.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.330  12.003   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.100  10.669   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.640  13.337   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      25.410  14.670   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      26.950  14.670   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      27.720  13.337   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      27.720  16.004   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.260  16.004   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      30.030  17.338   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      31.570  17.338   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      31.570  18.878   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      31.570  15.798   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      33.110  17.338   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      33.880  18.672   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.780   8.002   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.160   5.335   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.310   0.206   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.310  -2.874   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.850  -1.334   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -4.620  -2.667   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   37                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   36                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   35                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   34                                                       
CONECT   34   33                                                            
CONECT   35   10                                                            
CONECT   36    6                                                            
CONECT   37    2   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40   44                                                       
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   86    0
END

COMPND    HMDB0258426
HETATM    1  C1  UNL     1      17.485   0.300  -0.471  1.00  0.00           C  
HETATM    2  O1  UNL     1      16.328   0.438  -1.177  1.00  0.00           O  
HETATM    3  C2  UNL     1      15.220   0.147  -0.382  1.00  0.00           C  
HETATM    4  C3  UNL     1      15.411  -1.179   0.261  1.00  0.00           C  
HETATM    5  C4  UNL     1      15.030   1.320   0.509  1.00  0.00           C  
HETATM    6  C5  UNL     1      13.994   0.007  -1.315  1.00  0.00           C  
HETATM    7  C6  UNL     1      12.767  -0.173  -0.753  1.00  0.00           C  
HETATM    8  C7  UNL     1      11.583  -0.356  -0.215  1.00  0.00           C  
HETATM    9  C8  UNL     1      10.919   0.544   0.707  1.00  0.00           C  
HETATM   10  C9  UNL     1      11.658   1.753   1.192  1.00  0.00           C  
HETATM   11  C10 UNL     1       9.647   0.406   1.113  1.00  0.00           C  
HETATM   12  C11 UNL     1       8.743  -0.624   0.681  1.00  0.00           C  
HETATM   13  C12 UNL     1       7.473  -0.684   1.025  1.00  0.00           C  
HETATM   14  C13 UNL     1       6.712   0.161   1.866  1.00  0.00           C  
HETATM   15  C14 UNL     1       7.278   1.050   2.954  1.00  0.00           C  
HETATM   16  C15 UNL     1       5.372   0.129   1.902  1.00  0.00           C  
HETATM   17  C16 UNL     1       4.546  -0.714   1.143  1.00  0.00           C  
HETATM   18  C17 UNL     1       3.249  -0.665   1.003  1.00  0.00           C  
HETATM   19  C18 UNL     1       2.331   0.278   1.584  1.00  0.00           C  
HETATM   20  C19 UNL     1       2.639   1.448   2.420  1.00  0.00           C  
HETATM   21  C20 UNL     1       1.047   0.131   1.216  1.00  0.00           C  
HETATM   22  C21 UNL     1      -0.067   0.927   1.656  1.00  0.00           C  
HETATM   23  C22 UNL     1      -1.263   0.725   1.133  1.00  0.00           C  
HETATM   24  C23 UNL     1      -1.537  -0.219   0.143  1.00  0.00           C  
HETATM   25  C24 UNL     1      -2.714  -0.479  -0.439  1.00  0.00           C  
HETATM   26  C25 UNL     1      -2.731  -1.559  -1.494  1.00  0.00           C  
HETATM   27  C26 UNL     1      -3.889   0.156   0.068  1.00  0.00           C  
HETATM   28  C27 UNL     1      -5.105   0.088  -0.355  1.00  0.00           C  
HETATM   29  C28 UNL     1      -5.686  -0.613  -1.458  1.00  0.00           C  
HETATM   30  C29 UNL     1      -7.060  -0.571  -1.646  1.00  0.00           C  
HETATM   31  C30 UNL     1      -7.713   0.239  -0.596  1.00  0.00           C  
HETATM   32  C31 UNL     1      -7.611  -1.015  -2.865  1.00  0.00           C  
HETATM   33  C32 UNL     1      -8.877  -1.177  -3.163  1.00  0.00           C  
HETATM   34  C33 UNL     1      -9.963  -0.977  -2.295  1.00  0.00           C  
HETATM   35  C34 UNL     1     -11.258  -1.051  -2.491  1.00  0.00           C  
HETATM   36  C35 UNL     1     -11.809  -1.393  -3.811  1.00  0.00           C  
HETATM   37  C36 UNL     1     -12.082  -0.787  -1.341  1.00  0.00           C  
HETATM   38  C37 UNL     1     -13.337  -0.771  -1.048  1.00  0.00           C  
HETATM   39  C38 UNL     1     -13.717  -0.420   0.388  1.00  0.00           C  
HETATM   40  C39 UNL     1     -14.655   0.781   0.437  1.00  0.00           C  
HETATM   41  C40 UNL     1     -14.146   2.011  -0.170  1.00  0.00           C  
HETATM   42  C41 UNL     1     -14.581   1.113   2.006  1.00  0.00           C  
HETATM   43  O2  UNL     1     -15.928   0.395   0.313  1.00  0.00           O  
HETATM   44  C42 UNL     1     -16.379  -0.377  -0.668  1.00  0.00           C  
HETATM   45  H1  UNL     1      18.378   0.819  -0.942  1.00  0.00           H  
HETATM   46  H2  UNL     1      17.505   0.357   0.580  1.00  0.00           H  
HETATM   47  H3  UNL     1      17.827  -0.822  -0.671  1.00  0.00           H  
HETATM   48  H4  UNL     1      16.082  -1.828  -0.373  1.00  0.00           H  
HETATM   49  H5  UNL     1      14.464  -1.773   0.330  1.00  0.00           H  
HETATM   50  H6  UNL     1      15.910  -1.090   1.245  1.00  0.00           H  
HETATM   51  H7  UNL     1      14.611   1.007   1.495  1.00  0.00           H  
HETATM   52  H8  UNL     1      14.335   2.049   0.055  1.00  0.00           H  
HETATM   53  H9  UNL     1      15.987   1.928   0.635  1.00  0.00           H  
HETATM   54  H10 UNL     1      13.994   1.049  -1.863  1.00  0.00           H  
HETATM   55  H11 UNL     1      14.308  -0.660  -2.159  1.00  0.00           H  
HETATM   56  H12 UNL     1      12.579  -1.474  -1.349  1.00  0.00           H  
HETATM   57  H13 UNL     1      10.976  -1.244  -0.450  1.00  0.00           H  
HETATM   58  H14 UNL     1      12.347   1.520   1.984  1.00  0.00           H  
HETATM   59  H15 UNL     1      12.041   2.272   0.314  1.00  0.00           H  
HETATM   60  H16 UNL     1      10.865   2.485   1.610  1.00  0.00           H  
HETATM   61  H17 UNL     1       9.334   1.169   1.795  1.00  0.00           H  
HETATM   62  H18 UNL     1       9.136  -1.400   0.053  1.00  0.00           H  
HETATM   63  H19 UNL     1       6.929  -1.563   0.576  1.00  0.00           H  
HETATM   64  H20 UNL     1       7.285   2.062   2.561  1.00  0.00           H  
HETATM   65  H21 UNL     1       8.175   0.605   3.400  1.00  0.00           H  
HETATM   66  H22 UNL     1       6.467   1.057   3.788  1.00  0.00           H  
HETATM   67  H23 UNL     1       4.934   0.785   2.643  1.00  0.00           H  
HETATM   68  H24 UNL     1       5.032  -1.563   0.597  1.00  0.00           H  
HETATM   69  H25 UNL     1       2.758  -1.453   0.341  1.00  0.00           H  
HETATM   70  H26 UNL     1       1.797   2.214   2.272  1.00  0.00           H  
HETATM   71  H27 UNL     1       3.497   2.048   1.994  1.00  0.00           H  
HETATM   72  H28 UNL     1       2.848   1.246   3.478  1.00  0.00           H  
HETATM   73  H29 UNL     1       0.862  -0.706   0.540  1.00  0.00           H  
HETATM   74  H30 UNL     1       0.028   1.679   2.406  1.00  0.00           H  
HETATM   75  H31 UNL     1      -2.045   1.384   1.556  1.00  0.00           H  
HETATM   76  H32 UNL     1      -0.723  -0.844  -0.250  1.00  0.00           H  
HETATM   77  H33 UNL     1      -2.848  -1.102  -2.470  1.00  0.00           H  
HETATM   78  H34 UNL     1      -3.413  -2.368  -1.259  1.00  0.00           H  
HETATM   79  H35 UNL     1      -1.669  -1.966  -1.488  1.00  0.00           H  
HETATM   80  H36 UNL     1      -3.743   0.845   0.999  1.00  0.00           H  
HETATM   81  H37 UNL     1      -5.821   0.699   0.303  1.00  0.00           H  
HETATM   82  H38 UNL     1      -5.117  -1.173  -2.163  1.00  0.00           H  
HETATM   83  H39 UNL     1      -7.308   1.329  -0.654  1.00  0.00           H  
HETATM   84  H40 UNL     1      -7.505  -0.180   0.418  1.00  0.00           H  
HETATM   85  H41 UNL     1      -8.775   0.416  -0.669  1.00  0.00           H  
HETATM   86  H42 UNL     1      -6.876  -1.262  -3.673  1.00  0.00           H  
HETATM   87  H43 UNL     1      -9.126  -1.483  -4.201  1.00  0.00           H  
HETATM   88  H44 UNL     1      -9.747  -0.880  -1.182  1.00  0.00           H  
HETATM   89  H45 UNL     1     -11.151  -2.187  -4.285  1.00  0.00           H  
HETATM   90  H46 UNL     1     -12.880  -1.731  -3.728  1.00  0.00           H  
HETATM   91  H47 UNL     1     -11.769  -0.512  -4.481  1.00  0.00           H  
HETATM   92  H48 UNL     1     -11.479  -0.512  -0.375  1.00  0.00           H  
HETATM   93  H49 UNL     1     -14.093  -0.992  -1.747  1.00  0.00           H  
HETATM   94  H50 UNL     1     -12.756  -0.181   0.920  1.00  0.00           H  
HETATM   95  H51 UNL     1     -14.116  -1.318   0.875  1.00  0.00           H  
HETATM   96  H52 UNL     1     -13.148   2.270   0.212  1.00  0.00           H  
HETATM   97  H53 UNL     1     -14.818   2.893   0.025  1.00  0.00           H  
HETATM   98  H54 UNL     1     -14.095   1.967  -1.284  1.00  0.00           H  
HETATM   99  H55 UNL     1     -15.233   0.399   2.554  1.00  0.00           H  
HETATM  100  H56 UNL     1     -13.538   1.063   2.301  1.00  0.00           H  
HETATM  101  H57 UNL     1     -14.993   2.119   2.142  1.00  0.00           H  
HETATM  102  H58 UNL     1     -17.512  -0.500  -0.554  1.00  0.00           H  
HETATM  103  H59 UNL     1     -16.059  -1.460  -0.570  1.00  0.00           H  
HETATM  104  H60 UNL     1     -16.259  -0.087  -1.723  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3
CONECT    3    4    5    6
CONECT    4   48   49   50
CONECT    5   51   52   53
CONECT    6    7   54   55
CONECT    7    8    8   56
CONECT    8    9   57
CONECT    9   10   11   11
CONECT   10   58   59   60
CONECT   11   12   61
CONECT   12   13   13   62
CONECT   13   14   63
CONECT   14   15   16   16
CONECT   15   64   65   66
CONECT   16   17   67
CONECT   17   18   18   68
CONECT   18   19   69
CONECT   19   20   21   21
CONECT   20   70   71   72
CONECT   21   22   73
CONECT   22   23   23   74
CONECT   23   24   75
CONECT   24   25   25   76
CONECT   25   26   27
CONECT   26   77   78   79
CONECT   27   28   28   80
CONECT   28   29   81
CONECT   29   30   30   82
CONECT   30   31   32
CONECT   31   83   84   85
CONECT   32   33   33   86
CONECT   33   34   87
CONECT   34   35   35   88
CONECT   35   36   37
CONECT   36   89   90   91
CONECT   37   38   38   92
CONECT   38   39   93
CONECT   39   40   94   95
CONECT   40   41   42   43
CONECT   41   96   97   98
CONECT   42   99  100  101
CONECT   43   44
CONECT   44  102  103  104
END

HMDB0258426
     RDKit          3D
Spirilloxanthin
104103  0  0  0  0  0  0  0  0999 V2000
   17.4846    0.3000   -0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3276    0.4382   -1.1766 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2201    0.1467   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4112   -1.1792    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0302    1.3204    0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9942    0.0073   -1.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7671   -0.1729   -0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5830   -0.3562   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9194    0.5437    0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6579    1.7528    1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6468    0.4059    1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7426   -0.6241    0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4733   -0.6837    1.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7120    0.1610    1.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    1.0500    2.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3721    0.1292    1.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460   -0.7136    1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2493   -0.6648    1.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3306    0.2782    1.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6389    1.4476    2.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474    0.1309    1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0670    0.9270    1.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2632    0.7253    1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369   -0.2186    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7136   -0.4788   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7306   -1.5586   -1.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8887    0.1556    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1054    0.0880   -0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6861   -0.6127   -1.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0602   -0.5708   -1.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7133    0.2385   -0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6110   -1.0145   -2.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8768   -1.1767   -3.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9630   -0.9771   -2.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2577   -1.0514   -2.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8086   -1.3929   -3.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0820   -0.7868   -1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3371   -0.7713   -1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7169   -0.4203    0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6552    0.7807    0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1462    2.0107   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5814    1.1133    2.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9285    0.3953    0.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3794   -0.3769   -0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3780    0.8191   -0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5050    0.3570    0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8274   -0.8218   -0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0817   -1.8280   -0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4637   -1.7730    0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9099   -1.0901    1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6109    1.0074    1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3351    2.0494    0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9867    1.9284    0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9945    1.0492   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3079   -0.6602   -2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9756   -1.2435   -0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3470    1.5198    1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0411    2.2718    0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9287   -1.5633    0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2847    2.0617    2.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1750    0.6051    3.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4670    1.0572    3.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9336    0.7848    2.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0320   -1.5635    0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583   -1.4527    0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7970    2.2136    2.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4970    2.0481    1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8483    1.2458    3.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8622   -0.7065    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0281    1.6790    2.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0451    1.3835    1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226   -0.8436   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480   -1.1016   -2.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4125   -2.3678   -1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691   -1.9659   -1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    0.8455    0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8214    0.6987    0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1173   -1.1727   -2.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3082    1.3294   -0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5051   -0.1800    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7752    0.4163   -0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8756   -1.2619   -3.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1255   -1.4830   -4.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7467   -0.8803   -1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1510   -2.1875   -4.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8801   -1.7314   -3.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7686   -0.5123   -4.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4787   -0.5120   -0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0929   -0.9924   -1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7557   -0.1814    0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1159   -1.3175    0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1482    2.2703    0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8175    2.8934    0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0949    1.9668   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2333    0.3992    2.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5379    1.0632    2.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9930    2.1188    2.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5122   -0.4997   -0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0594   -1.4603   -0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2587   -0.0872   -1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₂H₆₀O₂

Average Molecular Weight

596.94

Monoisotopic Molecular Weight

596.459331172

IUPAC Name

2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene

Traditional Name

2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene

CAS Registry Number

Not Available

SMILES

COC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)OC

InChI Identifier

InChI=1S/C42H60O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h13-32H,33-34H2,1-12H3

InChI Key

VAZQBTJCYODOSV-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
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

a carotenoid (CPD-12615 )

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	9.24	ALOGPS
logP	10.36	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	211.51 m³·mol⁻¹	ChemAxon
Polarizability	78.16 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	238.108	30932474
DeepCCS	[M-H]-	235.713	30932474
DeepCCS	[M-2H]-	268.598	30932474
DeepCCS	[M+Na]+	244.021	30932474
AllCCS	[M+H]+	262.1	32859911
AllCCS	[M+H-H2O]+	260.5	32859911
AllCCS	[M+NH4]+	263.5	32859911
AllCCS	[M+Na]+	263.9	32859911
AllCCS	[M-H]-	231.8	32859911
AllCCS	[M+Na-2H]-	235.6	32859911
AllCCS	[M+HCOO]-	240.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.12 minutes	32390414
Predicted by Siyang on May 30, 2022	52.815 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.29 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	6731.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1476.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	590.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	1004.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	469.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	2244.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1204.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	145.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	4639.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1569.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2474.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1911.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1054.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	834.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	1466.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	11.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Spirilloxanthin	COC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)OC	6328.2	Standard polar	33892256
Spirilloxanthin	COC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)OC	4609.3	Standard non polar	33892256
Spirilloxanthin	COC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)OC	4321.4	Semi standard non polar	33892256

Spectra

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

148302

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

169577

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 Spirilloxanthin (HMDB0258426)

MOL for HMDB0258426 (Spirilloxanthin)

3D MOL for HMDB0258426 (Spirilloxanthin)

3D SDF for HMDB0258426 (Spirilloxanthin)

3D-SDF for HMDB0258426 (Spirilloxanthin)

PDB for HMDB0258426 (Spirilloxanthin)

3D PDB for HMDB0258426 (Spirilloxanthin)

SMILES for HMDB0258426 (Spirilloxanthin)

INCHI for HMDB0258426 (Spirilloxanthin)

Structure for HMDB0258426 (Spirilloxanthin)

3D Structure for HMDB0258426 (Spirilloxanthin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized