Showing metabocard for Deinoxanthin (MMDBc0007011)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 00:21:27 UTC
Update Date2022-08-31 06:26:37 UTC
Metabolite IDMMDBc0007011
Metabolite Identification
Common NameDeinoxanthin
DescriptionDeinoxanthin 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. Thus, deinoxanthin is considered to be an isoprenoid. Based on a literature review very few articles have been published on Deinoxanthin.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f46ccbb8c48>


  Mrv1652305152102212D          

 60 60  0  0  0  0            999 V2000
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2743    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    2.4750    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
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4493    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469    2.8324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 20 15  2  0  0  0  0
 21 13  1  0  0  0  0
 22 14  2  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  2  0  0  0  0
 27 26  2  0  0  0  0
 28 16  1  0  0  0  0
 30  1  1  0  0  0  0
 30 17  2  0  0  0  0
 30 19  1  0  0  0  0
 31  2  1  0  0  0  0
 31 18  2  0  0  0  0
 31 20  1  0  0  0  0
 32  3  1  0  0  0  0
 32 21  2  0  0  0  0
 32 22  1  0  0  0  0
 33  4  1  0  0  0  0
 33 23  2  0  0  0  0
 33 25  1  0  0  0  0
 34  5  1  0  0  0  0
 34 24  2  0  0  0  0
 34 26  1  0  0  0  0
 35  6  1  0  0  0  0
 36 27  1  0  0  0  0
 36 35  2  0  0  0  0
 37 29  1  0  0  0  0
 37 35  1  0  0  0  0
 38 29  1  0  0  0  0
 39  7  1  0  0  0  0
 39  8  1  0  0  0  0
 39 28  1  0  0  0  0
 40  9  1  0  0  0  0
 40 10  1  0  0  0  0
 40 36  1  0  0  0  0
 40 38  1  0  0  0  0
 41 37  2  0  0  0  0
 42 38  1  0  0  0  0
 43 39  1  0  0  0  0
 44 11  1  0  0  0  0
 45 12  1  0  0  0  0
 46 13  1  0  0  0  0
 47 14  1  0  0  0  0
 48 15  1  0  0  0  0
 49 16  1  0  0  0  0
 50 17  1  0  0  0  0
 51 18  1  0  0  0  0
 52 19  1  0  0  0  0
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 54 21  1  0  0  0  0
 55 22  1  0  0  0  0
 56 23  1  0  0  0  0
 57 24  1  0  0  0  0
 58 25  1  0  0  0  0
 59 26  1  0  0  0  0
 60 27  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f46ccbb8c48>

Download
3D SDF for #<Metabolite:0x00007f46ccbb8c48>

  Mrv1652305152102212D          

 60 60  0  0  0  0            999 V2000
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2743    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    2.4750    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
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4493    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469    2.8324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
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 21 13  1  0  0  0  0
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 23 14  1  0  0  0  0
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 25 16  2  0  0  0  0
 27 26  2  0  0  0  0
 28 16  1  0  0  0  0
 30  1  1  0  0  0  0
 30 17  2  0  0  0  0
 30 19  1  0  0  0  0
 31  2  1  0  0  0  0
 31 18  2  0  0  0  0
 31 20  1  0  0  0  0
 32  3  1  0  0  0  0
 32 21  2  0  0  0  0
 32 22  1  0  0  0  0
 33  4  1  0  0  0  0
 33 23  2  0  0  0  0
 33 25  1  0  0  0  0
 34  5  1  0  0  0  0
 34 24  2  0  0  0  0
 34 26  1  0  0  0  0
 35  6  1  0  0  0  0
 36 27  1  0  0  0  0
 36 35  2  0  0  0  0
 37 29  1  0  0  0  0
 37 35  1  0  0  0  0
 38 29  1  0  0  0  0
 39  7  1  0  0  0  0
 39  8  1  0  0  0  0
 39 28  1  0  0  0  0
 40  9  1  0  0  0  0
 40 10  1  0  0  0  0
 40 36  1  0  0  0  0
 40 38  1  0  0  0  0
 41 37  2  0  0  0  0
 42 38  1  0  0  0  0
 43 39  1  0  0  0  0
 44 11  1  0  0  0  0
 45 12  1  0  0  0  0
 46 13  1  0  0  0  0
 47 14  1  0  0  0  0
 48 15  1  0  0  0  0
 49 16  1  0  0  0  0
 50 17  1  0  0  0  0
 51 18  1  0  0  0  0
 52 19  1  0  0  0  0
 53 20  1  0  0  0  0
 54 21  1  0  0  0  0
 55 22  1  0  0  0  0
 56 23  1  0  0  0  0
 57 24  1  0  0  0  0
 58 25  1  0  0  0  0
 59 26  1  0  0  0  0
 60 27  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0007011

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CC(C)(C)O)=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)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)C(=O)CC(O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H54O3/c1-30(19-13-21-32(3)22-14-23-33(4)25-16-28-39(7,8)43)17-11-12-18-31(2)20-15-24-34(5)26-27-36-35(6)37(41)29-38(42)40(36,9)10/h11-27,38,42-43H,28-29H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,25-16+,27-26+,30-17+,31-18+,32-21+,33-23+,34-24+

> <INCHI_KEY>
GJFBHWJTMDTLNX-WYRSRSBYSA-N

> <FORMULA>
C40H54O3

> <MOLECULAR_WEIGHT>
582.869

> <EXACT_MASS>
582.407295599

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
74.93316509532588

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-24-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one

> <ALOGPS_LOGP>
8.01

> <JCHEM_LOGP>
8.358312630999999

> <ALOGPS_LOGS>
-5.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.48173952041188

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.445195257811339

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2380979141430957

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
198.86630000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.25e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-24-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f46ccbb8c48>
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PDB for #<Metabolite:0x00007f46ccbb8c48>
HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.673   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.007   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      34.676   3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      34.112   5.184   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.340   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.675   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.006   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.674   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      29.341   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      32.008   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.673   3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      28.007   3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      33.342   3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      32.572   2.516   0.000  0.00  0.00           O+0
HETATM   44  H   UNK     0      14.670   2.310   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      13.337   6.160   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      20.005   2.310   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      25.340   2.310   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       8.002   6.160   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0      30.675   2.310   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      16.004   6.160   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      12.003   2.310   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      18.672   6.160   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       9.336   2.310   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      21.339   6.160   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      24.006   6.160   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      26.674   6.160   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.668   2.310   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      29.341   6.160   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.448   5.287   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.335   1.540   0.000  0.00  0.00           H+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   17   44                                                  
CONECT   12   11   18   45                                                  
CONECT   13   19   21   46                                                  
CONECT   14   22   23   47                                                  
CONECT   15   20   24   48                                                  
CONECT   16   25   28   49                                                  
CONECT   17   11   30   50                                                  
CONECT   18   12   31   51                                                  
CONECT   19   13   30   52                                                  
CONECT   20   15   31   53                                                  
CONECT   21   13   32   54                                                  
CONECT   22   14   32   55                                                  
CONECT   23   14   33   56                                                  
CONECT   24   15   34   57                                                  
CONECT   25   16   33   58                                                  
CONECT   26   27   34   59                                                  
CONECT   27   26   36   60                                                  
CONECT   28   16   39                                                       
CONECT   29   37   38                                                       
CONECT   30    1   17   19                                                  
CONECT   31    2   18   20                                                  
CONECT   32    3   21   22                                                  
CONECT   33    4   23   25                                                  
CONECT   34    5   24   26                                                  
CONECT   35    6   36   37                                                  
CONECT   36   27   35   40                                                  
CONECT   37   29   35   41                                                  
CONECT   38   29   40   42                                                  
CONECT   39    7    8   28   43                                             
CONECT   40    9   10   36   38                                             
CONECT   41   37                                                            
CONECT   42   38                                                            
CONECT   43   39                                                            
CONECT   44   11                                                            
CONECT   45   12                                                            
CONECT   46   13                                                            
CONECT   47   14                                                            
CONECT   48   15                                                            
CONECT   49   16                                                            
CONECT   50   17                                                            
CONECT   51   18                                                            
CONECT   52   19                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   22                                                            
CONECT   56   23                                                            
CONECT   57   24                                                            
CONECT   58   25                                                            
CONECT   59   26                                                            
CONECT   60   27                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  120    0
END

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3D PDB for #<Metabolite:0x00007f46ccbb8c48>
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SMILES for #<Metabolite:0x00007f46ccbb8c48>
[H]\C(CC(C)(C)O)=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)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)C(=O)CC(O)C1(C)C
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INCHI for #<Metabolite:0x00007f46ccbb8c48>
InChI=1S/C40H54O3/c1-30(19-13-21-32(3)22-14-23-33(4)25-16-28-39(7,8)43)17-11-12-18-31(2)20-15-24-34(5)26-27-36-35(6)37(41)29-38(42)40(36,9)10/h11-27,38,42-43H,28-29H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,25-16+,27-26+,30-17+,31-18+,32-21+,33-23+,34-24+
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SynonymsNot Available
Molecular FormulaC40H54O3
Average Mass582.869
Monoisotopic Mass582.407295599
IUPAC Name5-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-24-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one
Traditional Name5-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-24-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one
CAS Registry NumberNot Available
SMILES
[H]\C(CC(C)(C)O)=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)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)C(=O)CC(O)C1(C)C
InChI Identifier
InChI=1S/C40H54O3/c1-30(19-13-21-32(3)22-14-23-33(4)25-16-28-39(7,8)43)17-11-12-18-31(2)20-15-24-34(5)26-27-36-35(6)37(41)29-38(42)40(36,9)10/h11-27,38,42-43H,28-29H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,25-16+,27-26+,30-17+,31-18+,32-21+,33-23+,34-24+
InChI KeyGJFBHWJTMDTLNX-WYRSRSBYSA-N