MiMeDB: Showing metabocard for Rhodobacterioxanthin (MMDBc0000865)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-14 18:07:07 UTC

Update Date

2025-10-07 16:04:23 UTC

Metabolite ID

MMDBc0000865

Metabolite Identification

Common Name

Rhodobacterioxanthin

Description

Rhodobacterioxanthin is a carotenoid, a class of pigments produced by various microorganisms and plants. There is limited literature available on this metabolite, indicating a need for further research to fully understand its properties and potential biological significance.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305142120072D          

 65 64  0  0  0  0            999 V2000
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250   -3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625  -12.1460    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
    2.0625   -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
    2.0625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -6.4302    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
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -9.2881    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
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -3.5724    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -5.0013    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
    2.0625   -7.8592    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625  -10.7171    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
   -1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500  -11.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -6.4302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -9.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000   -2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -4.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -5.7158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -7.1447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -8.5737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   -4.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  2  0  0  0  0
 20 12  1  0  0  0  0
 21 14  2  0  0  0  0
 22 14  1  0  0  0  0
 23 15  2  0  0  0  0
 24 16  2  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 28 18  2  0  0  0  0
 29 19  2  0  0  0  0
 30 13  1  0  0  0  0
 31 17  2  0  0  0  0
 32 18  1  0  0  0  0
 33 19  1  0  0  0  0
 35  1  1  0  0  0  0
 35 20  2  0  0  0  0
 35 21  1  0  0  0  0
 36  2  1  0  0  0  0
 36 22  2  0  0  0  0
 36 23  1  0  0  0  0
 37  3  1  0  0  0  0
 37 24  1  0  0  0  0
 37 27  2  0  0  0  0
 38  4  1  0  0  0  0
 38 25  2  0  0  0  0
 38 28  1  0  0  0  0
 39  5  1  0  0  0  0
 39 26  2  0  0  0  0
 39 29  1  0  0  0  0
 40 30  2  0  0  0  0
 40 31  1  0  0  0  0
 40 34  1  0  0  0  0
 41  6  1  0  0  0  0
 41  7  1  0  0  0  0
 41 32  1  0  0  0  0
 42  8  1  0  0  0  0
 42  9  1  0  0  0  0
 42 33  1  0  0  0  0
 43 34  2  0  0  0  0
 44 10  1  0  0  0  0
 44 41  1  0  0  0  0
 45 11  1  0  0  0  0
 45 42  1  0  0  0  0
 46 12  1  0  0  0  0
 47 13  1  0  0  0  0
 48 14  1  0  0  0  0
 49 15  1  0  0  0  0
 50 16  1  0  0  0  0
 51 17  1  0  0  0  0
 52 18  1  0  0  0  0
 53 19  1  0  0  0  0
 54 20  1  0  0  0  0
 55 21  1  0  0  0  0
 56 22  1  0  0  0  0
 57 23  1  0  0  0  0
 58 24  1  0  0  0  0
 59 25  1  0  0  0  0
 60 26  1  0  0  0  0
 61 27  1  0  0  0  0
 62 28  1  0  0  0  0
 63 29  1  0  0  0  0
 64 30  1  0  0  0  0
 65 31  1  0  0  0  0
M  END


  Mrv1652305142120072D          

 65 64  0  0  0  0            999 V2000
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250   -3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625  -12.1460    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
    2.0625   -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
    2.0625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -9.2881    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
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -7.8592    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625  -10.7171    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
   -1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500  -11.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -6.4302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -9.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000   -2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -4.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -5.7158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -7.1447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -8.5737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   -4.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  2  0  0  0  0
 20 12  1  0  0  0  0
 21 14  2  0  0  0  0
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 25 15  1  0  0  0  0
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 29 19  2  0  0  0  0
 30 13  1  0  0  0  0
 31 17  2  0  0  0  0
 32 18  1  0  0  0  0
 33 19  1  0  0  0  0
 35  1  1  0  0  0  0
 35 20  2  0  0  0  0
 35 21  1  0  0  0  0
 36  2  1  0  0  0  0
 36 22  2  0  0  0  0
 36 23  1  0  0  0  0
 37  3  1  0  0  0  0
 37 24  1  0  0  0  0
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 38  4  1  0  0  0  0
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 39  5  1  0  0  0  0
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 39 29  1  0  0  0  0
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 40 31  1  0  0  0  0
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 41  6  1  0  0  0  0
 41  7  1  0  0  0  0
 41 32  1  0  0  0  0
 42  8  1  0  0  0  0
 42  9  1  0  0  0  0
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 43 34  2  0  0  0  0
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 45 11  1  0  0  0  0
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 50 16  1  0  0  0  0
 51 17  1  0  0  0  0
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 53 19  1  0  0  0  0
 54 20  1  0  0  0  0
 55 21  1  0  0  0  0
 56 22  1  0  0  0  0
 57 23  1  0  0  0  0
 58 24  1  0  0  0  0
 59 25  1  0  0  0  0
 60 26  1  0  0  0  0
 61 27  1  0  0  0  0
 62 28  1  0  0  0  0
 63 29  1  0  0  0  0
 64 30  1  0  0  0  0
 65 31  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000865

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CC(C)(C)OC)=C(\[H])/C(/C)=C(\[H])/C(/[H])=C(\[H])/C(/C)=C(\[H])/C(/[H])=C(\[H])/C(/C)=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(/C=O)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])CC(C)(C)OC

> <INCHI_IDENTIFIER>
InChI=1S/C42H58O3/c1-35(21-14-22-36(2)23-15-25-38(4)28-18-32-41(6,7)44-10)20-12-13-30-40(34-43)31-17-27-37(3)24-16-26-39(5)29-19-33-42(8,9)45-11/h12-31,34H,32-33H2,1-11H3/b13-12+,21-14+,23-15+,24-16+,28-18+,29-19+,31-17+,35-20+,36-22+,37-27+,38-25+,39-26+,40-30+

> <INCHI_KEY>
ZPYRTVUAMSRSOX-YHCBAUBSSA-N

> <FORMULA>
C42H58O3

> <MOLECULAR_WEIGHT>
610.923

> <EXACT_MASS>
610.438595728

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
79.7935279267791

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E,8E,10E,12E,14E,16E)-19-methoxy-2-[(1E,3E,5E,7E,9E)-12-methoxy-4,8,12-trimethyltrideca-1,3,5,7,9-pentaen-1-yl]-7,11,15,19-tetramethylicosa-2,4,6,8,10,12,14,16-octaenal

> <ALOGPS_LOGP>
8.82

> <JCHEM_LOGP>
9.396247452666666

> <ALOGPS_LOGS>
-6.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7291689275347317

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
212.30560000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.52e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8E,10E,12E,14E,16E)-19-methoxy-2-[(1E,3E,5E,7E,9E)-12-methoxy-4,8,12-trimethyltrideca-1,3,5,7,9-pentaen-1-yl]-7,11,15,19-tetramethylicosa-2,4,6,8,10,12,14,16-octaenal

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-21         0                                  
HETATM    1  C   UNK     0       2.310  -4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -9.336   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.390  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310 -14.670   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.010  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.184 -20.775   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.516 -19.235   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -13.860  -6.462   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.860  -9.542   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.850 -22.673   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -16.170  -9.336   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.850  -6.668   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.850 -12.003   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.930  -4.001   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.850 -17.338   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -11.550  -6.668   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.620  -5.335   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.620  -8.002   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.620 -10.669   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.620 -13.337   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.700  -5.335   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.620 -16.004   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.010  -6.668   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.620 -18.672   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -12.320  -8.002   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.850  -4.001   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.850  -9.336   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.620  -2.667   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.850 -14.670   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.240  -5.335   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.850 -20.005   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -13.860  -8.002   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.310   1.334   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       3.080 -21.339   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -15.400  -8.002   0.000  0.00  0.00           O+0
HETATM   46  H   UNK     0       4.620  -0.000   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.540  -2.667   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.310  -6.668   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.310 -12.003   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      -7.700  -2.667   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.080  -0.000   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.310 -17.338   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0     -12.320  -5.335   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.160  -2.667   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.160  -5.335   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.160  -8.002   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.160 -10.669   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.620  -5.335   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.160 -13.337   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.930  -6.668   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.310  -4.001   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.160 -16.004   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0      -9.240  -8.002   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.310   1.334   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.000  -2.667   0.000  0.00  0.00           H+0
CONECT    1   35                                                            
CONECT    2   36                                                            
CONECT    3   37                                                            
CONECT    4   38                                                            
CONECT    5   39                                                            
CONECT    6   41                                                            
CONECT    7   41                                                            
CONECT    8   42                                                            
CONECT    9   42                                                            
CONECT   10   44                                                            
CONECT   11   45                                                            
CONECT   12   13   20   46                                                  
CONECT   13   12   30   47                                                  
CONECT   14   21   22   48                                                  
CONECT   15   23   25   49                                                  
CONECT   16   24   26   50                                                  
CONECT   17   27   31   51                                                  
CONECT   18   28   32   52                                                  
CONECT   19   29   33   53                                                  
CONECT   20   12   35   54                                                  
CONECT   21   14   35   55                                                  
CONECT   22   14   36   56                                                  
CONECT   23   15   36   57                                                  
CONECT   24   16   37   58                                                  
CONECT   25   15   38   59                                                  
CONECT   26   16   39   60                                                  
CONECT   27   17   37   61                                                  
CONECT   28   18   38   62                                                  
CONECT   29   19   39   63                                                  
CONECT   30   13   40   64                                                  
CONECT   31   17   40   65                                                  
CONECT   32   18   41                                                       
CONECT   33   19   42                                                       
CONECT   34   40   43                                                       
CONECT   35    1   20   21                                                  
CONECT   36    2   22   23                                                  
CONECT   37    3   24   27                                                  
CONECT   38    4   25   28                                                  
CONECT   39    5   26   29                                                  
CONECT   40   30   31   34                                                  
CONECT   41    6    7   32   44                                             
CONECT   42    8    9   33   45                                             
CONECT   43   34                                                            
CONECT   44   10   41                                                       
CONECT   45   11   42                                                       
CONECT   46   12                                                            
CONECT   47   13                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   16                                                            
CONECT   51   17                                                            
CONECT   52   18                                                            
CONECT   53   19                                                            
CONECT   54   20                                                            
CONECT   55   21                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   24                                                            
CONECT   59   25                                                            
CONECT   60   26                                                            
CONECT   61   27                                                            
CONECT   62   28                                                            
CONECT   63   29                                                            
CONECT   64   30                                                            
CONECT   65   31                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  128    0
END

Synonyms

Not Available

Molecular Formula

C₄₂H₅₈O₃

Average Mass

610.923

Monoisotopic Mass

610.438595728

IUPAC Name

(2E,4E,6E,8E,10E,12E,14E,16E)-19-methoxy-2-[(1E,3E,5E,7E,9E)-12-methoxy-4,8,12-trimethyltrideca-1,3,5,7,9-pentaen-1-yl]-7,11,15,19-tetramethylicosa-2,4,6,8,10,12,14,16-octaenal

Traditional Name

(2E,4E,6E,8E,10E,12E,14E,16E)-19-methoxy-2-[(1E,3E,5E,7E,9E)-12-methoxy-4,8,12-trimethyltrideca-1,3,5,7,9-pentaen-1-yl]-7,11,15,19-tetramethylicosa-2,4,6,8,10,12,14,16-octaenal

CAS Registry Number

Not Available

SMILES

[H]\C(CC(C)(C)OC)=C(\[H])/C(/C)=C(\[H])/C(/[H])=C(\[H])/C(/C)=C(\[H])/C(/[H])=C(\[H])/C(/C)=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(/C=O)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])CC(C)(C)OC

InChI Identifier

InChI=1S/C42H58O3/c1-35(21-14-22-36(2)23-15-25-38(4)28-18-32-41(6,7)44-10)20-12-13-30-40(34-43)31-17-27-37(3)24-16-26-39(5)29-19-33-42(8,9)45-11/h12-31,34H,32-33H2,1-11H3/b13-12+,21-14+,23-15+,24-16+,28-18+,29-19+,31-17+,35-20+,36-22+,37-27+,38-25+,39-26+,40-30+

InChI Key

ZPYRTVUAMSRSOX-YHCBAUBSSA-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
Fatty aldehyde
Fatty acyl
Enal
Alpha,beta-unsaturated aldehyde
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00035 g/L	ALOGPS
logP	8.82	ALOGPS
logP	9.4	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	212.31 m³·mol⁻¹	ChemAxon
Polarizability	79.79 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

Spectra

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	957.0
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (void)	2025-10-23	59.7
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	1540.0
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	1181.0
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	2187.2
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	1419.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	6586.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	138.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	1015.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	2017.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	1423.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	957.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	570.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-23	11.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	799.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	414.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	1020.1
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	2453.6
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	4529.4

Retention Indices

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Proteobacteria	1	Human	Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00022964

Chemspider ID

4946318

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6442228

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Rhodobacterioxanthin (MMDBc0000865)

MOL for #<Metabolite:0x00007f9aa62ecc30>

3D MOL for #<Metabolite:0x00007f9aa62ecc30>

3D SDF for #<Metabolite:0x00007f9aa62ecc30>

3D-SDF for #<Metabolite:0x00007f9aa62ecc30>

PDB for #<Metabolite:0x00007f9aa62ecc30>

3D PDB for #<Metabolite:0x00007f9aa62ecc30>

SMILES for #<Metabolite:0x00007f9aa62ecc30>

INCHI for #<Metabolite:0x00007f9aa62ecc30>

Structure for #<Metabolite:0x00007f9aa62ecc30>

3D Structure for #<Metabolite:0x00007f9aa62ecc30>