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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:22:10 UTC

Update Date

2022-03-07 02:56:02 UTC

HMDB ID

HMDB0039017

Secondary Accession Numbers

HMDB39017

Metabolite Identification

Common Name

Semi-beta-carotenone

Description

Semi-beta-carotenone belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units. Based on a literature review a small amount of articles have been published on Semi-beta-carotenone.

Structure

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


  Mrv0541 05061310472D          

 42 42  0  0  0  0            999 V2000
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    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
   11.4315    0.0000    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
   17.8618    0.4125    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
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7019    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8769    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    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
   15.7184    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    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
   10.7171    1.2375    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
   16.4328    0.4125    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
   12.1460    1.2375    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
   12.8605    0.8250    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
   15.0039    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    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
   11.4315    0.8250    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
   17.1473    0.8250    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
   13.5749    1.2375    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
   14.2894    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    0.0000 O   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 14  2  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 27 25  2  0  0  0  0
 28 26  2  0  0  0  0
 29 15  1  0  0  0  0
 30 16  1  0  0  0  0
 31  1  1  0  0  0  0
 31 17  2  0  0  0  0
 31 19  1  0  0  0  0
 32  2  1  0  0  0  0
 32 18  2  0  0  0  0
 32 20  1  0  0  0  0
 33  3  1  0  0  0  0
 33 21  2  0  0  0  0
 33 25  1  0  0  0  0
 34  4  1  0  0  0  0
 34 22  2  0  0  0  0
 34 26  1  0  0  0  0
 35  5  1  0  0  0  0
 35 23  1  0  0  0  0
 36  6  1  0  0  0  0
 36 24  1  0  0  0  0
 37 27  1  0  0  0  0
 37 35  2  0  0  0  0
 38 28  1  0  0  0  0
 39  7  1  0  0  0  0
 39  8  1  0  0  0  0
 39 29  1  0  0  0  0
 39 37  1  0  0  0  0
 40  9  1  0  0  0  0
 40 10  1  0  0  0  0
 40 30  1  0  0  0  0
 40 38  1  0  0  0  0
 41 36  2  0  0  0  0
 42 38  2  0  0  0  0
M  END

HMDB0039017
     RDKit          3D
Semi-beta-carotenone
 98 98  0  0  0  0  0  0  0  0999 V2000
   14.8884    2.1003   -1.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8776    3.1695   -1.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2390    4.3349   -1.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4465    2.9632   -1.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0154    1.5237   -1.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2602    0.9942   -0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8831   -0.4536   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7278   -1.2685   -1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2324   -0.9049    1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4811   -0.7042   -0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1519   -1.4362   -1.5474 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3942   -0.0995    0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1463   -0.3385   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0158    0.1827    0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1176    1.0416    1.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7850   -0.1373    0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6232    0.3598    0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4445    0.0220    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578    0.4255    1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    1.2882    2.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262    0.0276    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807    0.3923    0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3953   -0.0455    0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875    0.3041    0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8009   -0.1137    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276   -0.9526   -0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0458    0.1753    0.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2367   -0.0826    0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5486   -0.7218   -0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7997   -0.9981   -1.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0599   -1.6644   -2.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9234   -0.6975   -0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1686   -1.0047   -0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3892   -0.7945    0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5103   -1.2529   -0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3681   -1.9067   -1.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.5415   -1.1320    2.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6803   -0.1690    1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5800    0.3629    2.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6210    1.0231    1.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4699    1.1832   -2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7070    2.4077   -2.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1773    3.3627   -2.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8995    1.5371   -1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4165    0.9149   -2.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5931    1.6066    0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2713    1.1214    0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3421   -1.0682   -2.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5785   -2.3392   -0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7939   -0.9674   -1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1185   -0.0769    1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5707   -1.7468    1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6503    0.5153    1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9619   -0.9861   -0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2019   -1.4904   -1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.4643   -2.0064   -0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8962   -0.3667    2.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.5928    0.9224    1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
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  6  7  1  0
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 42 98  1  0
M  END


  Mrv0541 05061310472D          

 42 42  0  0  0  0            999 V2000
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    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
   11.4315    0.0000    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
   17.8618    0.4125    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
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7019    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8769    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    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
   15.7184    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4328    0.4125    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
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1473    0.8250    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
   13.5749    1.2375    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
   14.2894    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    0.0000 O   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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 23 15  1  0  0  0  0
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 27 25  2  0  0  0  0
 28 26  2  0  0  0  0
 29 15  1  0  0  0  0
 30 16  1  0  0  0  0
 31  1  1  0  0  0  0
 31 17  2  0  0  0  0
 31 19  1  0  0  0  0
 32  2  1  0  0  0  0
 32 18  2  0  0  0  0
 32 20  1  0  0  0  0
 33  3  1  0  0  0  0
 33 21  2  0  0  0  0
 33 25  1  0  0  0  0
 34  4  1  0  0  0  0
 34 22  2  0  0  0  0
 34 26  1  0  0  0  0
 35  5  1  0  0  0  0
 35 23  1  0  0  0  0
 36  6  1  0  0  0  0
 36 24  1  0  0  0  0
 37 27  1  0  0  0  0
 37 35  2  0  0  0  0
 38 28  1  0  0  0  0
 39  7  1  0  0  0  0
 39  8  1  0  0  0  0
 39 29  1  0  0  0  0
 39 37  1  0  0  0  0
 40  9  1  0  0  0  0
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 40 30  1  0  0  0  0
 40 38  1  0  0  0  0
 41 36  2  0  0  0  0
 42 38  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039017

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)CCCC(C)(C)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O2/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38(42)40(9,10)30-16-24-36(6)41/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13-,20-14+,27-25+,28-26+,31-17+,32-18+,33-21-,34-22+

> <INCHI_KEY>
PDBIWYOLPQXSTF-LXAKRSFRSA-N

> <FORMULA>
C40H56O2

> <MOLECULAR_WEIGHT>
568.8714

> <EXACT_MASS>
568.428031036

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
73.70245744434132

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8E,10E,12E,14E,16E,18E,20Z,22Z,24E)-6,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohex-1-en-1-yl)pentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione

> <ALOGPS_LOGP>
9.14

> <JCHEM_LOGP>
10.609420323666667

> <ALOGPS_LOGS>
-6.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.643041512000284

> <JCHEM_PKA_STRONGEST_BASIC>
-4.885063571015499

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
194.2208

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.09e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8E,10E,12E,14E,16E,18E,20Z,22Z,24E)-6,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohex-1-en-1-yl)pentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039017
     RDKit          3D
Semi-beta-carotenone
 98 98  0  0  0  0  0  0  0  0999 V2000
   14.8884    2.1003   -1.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2390    4.3349   -1.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.339   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      33.342   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.444   2.874   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.904   0.206   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.672   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.341   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      30.675   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.673   2.310   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      24.006   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      28.007   0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.339   1.540   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      32.008   1.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      25.340   2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      26.674   1.540   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      32.008   3.080   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      25.340   3.850   0.000  0.00  0.00           O+0
CONECT    1   31                                                            
CONECT    2   32                                                            
CONECT    3   33                                                            
CONECT    4   34                                                            
CONECT    5   35                                                            
CONECT    6   36                                                            
CONECT    7   39                                                            
CONECT    8   39                                                            
CONECT    9   40                                                            
CONECT   10   40                                                            
CONECT   11   12   17                                                       
CONECT   12   11   18                                                       
CONECT   13   19   21                                                       
CONECT   14   20   22                                                       
CONECT   15   23   29                                                       
CONECT   16   24   30                                                       
CONECT   17   11   31                                                       
CONECT   18   12   32                                                       
CONECT   19   13   31                                                       
CONECT   20   14   32                                                       
CONECT   21   13   33                                                       
CONECT   22   14   34                                                       
CONECT   23   15   35                                                       
CONECT   24   16   36                                                       
CONECT   25   27   33                                                       
CONECT   26   28   34                                                       
CONECT   27   25   37                                                       
CONECT   28   26   38                                                       
CONECT   29   15   39                                                       
CONECT   30   16   40                                                       
CONECT   31    1   17   19                                                  
CONECT   32    2   18   20                                                  
CONECT   33    3   21   25                                                  
CONECT   34    4   22   26                                                  
CONECT   35    5   23   37                                                  
CONECT   36    6   24   41                                                  
CONECT   37   27   35   39                                                  
CONECT   38   28   40   42                                                  
CONECT   39    7    8   29   37                                             
CONECT   40    9   10   30   38                                             
CONECT   41   36                                                            
CONECT   42   38                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   84    0
END

COMPND    HMDB0039017
HETATM    1  C1  UNL     1      14.888   2.100  -1.574  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.878   3.169  -1.585  1.00  0.00           C  
HETATM    3  O1  UNL     1      14.239   4.335  -1.374  1.00  0.00           O  
HETATM    4  C3  UNL     1      12.446   2.963  -1.831  1.00  0.00           C  
HETATM    5  C4  UNL     1      12.015   1.524  -1.763  1.00  0.00           C  
HETATM    6  C5  UNL     1      12.260   0.994  -0.380  1.00  0.00           C  
HETATM    7  C6  UNL     1      11.883  -0.454  -0.250  1.00  0.00           C  
HETATM    8  C7  UNL     1      12.728  -1.269  -1.222  1.00  0.00           C  
HETATM    9  C8  UNL     1      12.232  -0.905   1.160  1.00  0.00           C  
HETATM   10  C9  UNL     1      10.481  -0.704  -0.571  1.00  0.00           C  
HETATM   11  O2  UNL     1      10.152  -1.436  -1.547  1.00  0.00           O  
HETATM   12  C10 UNL     1       9.394  -0.100   0.250  1.00  0.00           C  
HETATM   13  C11 UNL     1       8.146  -0.339  -0.062  1.00  0.00           C  
HETATM   14  C12 UNL     1       7.016   0.183   0.653  1.00  0.00           C  
HETATM   15  C13 UNL     1       7.118   1.042   1.832  1.00  0.00           C  
HETATM   16  C14 UNL     1       5.785  -0.137   0.223  1.00  0.00           C  
HETATM   17  C15 UNL     1       4.623   0.360   0.909  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.445   0.022   0.448  1.00  0.00           C  
HETATM   19  C17 UNL     1       2.158   0.425   1.013  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.053   1.288   2.210  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.026   0.028   0.461  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.281   0.392   0.981  1.00  0.00           C  
HETATM   23  C21 UNL     1      -1.395  -0.045   0.364  1.00  0.00           C  
HETATM   24  C22 UNL     1      -2.688   0.304   0.873  1.00  0.00           C  
HETATM   25  C23 UNL     1      -3.801  -0.114   0.291  1.00  0.00           C  
HETATM   26  C24 UNL     1      -3.628  -0.953  -0.899  1.00  0.00           C  
HETATM   27  C25 UNL     1      -5.046   0.175   0.937  1.00  0.00           C  
HETATM   28  C26 UNL     1      -6.237  -0.083   0.529  1.00  0.00           C  
HETATM   29  C27 UNL     1      -6.549  -0.722  -0.716  1.00  0.00           C  
HETATM   30  C28 UNL     1      -7.800  -0.998  -1.026  1.00  0.00           C  
HETATM   31  C29 UNL     1      -8.060  -1.664  -2.340  1.00  0.00           C  
HETATM   32  C30 UNL     1      -8.923  -0.697  -0.156  1.00  0.00           C  
HETATM   33  C31 UNL     1     -10.169  -1.005  -0.495  1.00  0.00           C  
HETATM   34  C32 UNL     1     -11.389  -0.795   0.215  1.00  0.00           C  
HETATM   35  C33 UNL     1     -12.510  -1.253  -0.417  1.00  0.00           C  
HETATM   36  C34 UNL     1     -12.368  -1.907  -1.743  1.00  0.00           C  
HETATM   37  C35 UNL     1     -13.863  -1.142   0.179  1.00  0.00           C  
HETATM   38  C36 UNL     1     -13.868  -1.365   1.658  1.00  0.00           C  
HETATM   39  C37 UNL     1     -12.542  -1.132   2.303  1.00  0.00           C  
HETATM   40  C38 UNL     1     -11.680  -0.169   1.490  1.00  0.00           C  
HETATM   41  C39 UNL     1     -10.580   0.363   2.326  1.00  0.00           C  
HETATM   42  C40 UNL     1     -12.621   1.023   1.184  1.00  0.00           C  
HETATM   43  H1  UNL     1      14.470   1.183  -2.024  1.00  0.00           H  
HETATM   44  H2  UNL     1      15.707   2.408  -2.293  1.00  0.00           H  
HETATM   45  H3  UNL     1      15.411   1.954  -0.617  1.00  0.00           H  
HETATM   46  H4  UNL     1      11.853   3.568  -1.104  1.00  0.00           H  
HETATM   47  H5  UNL     1      12.177   3.363  -2.842  1.00  0.00           H  
HETATM   48  H6  UNL     1      10.899   1.537  -1.890  1.00  0.00           H  
HETATM   49  H7  UNL     1      12.417   0.915  -2.579  1.00  0.00           H  
HETATM   50  H8  UNL     1      11.593   1.607   0.302  1.00  0.00           H  
HETATM   51  H9  UNL     1      13.271   1.121   0.010  1.00  0.00           H  
HETATM   52  H10 UNL     1      12.342  -1.068  -2.237  1.00  0.00           H  
HETATM   53  H11 UNL     1      12.579  -2.339  -0.924  1.00  0.00           H  
HETATM   54  H12 UNL     1      13.794  -0.967  -1.143  1.00  0.00           H  
HETATM   55  H13 UNL     1      13.290  -1.226   1.153  1.00  0.00           H  
HETATM   56  H14 UNL     1      12.119  -0.077   1.904  1.00  0.00           H  
HETATM   57  H15 UNL     1      11.571  -1.747   1.475  1.00  0.00           H  
HETATM   58  H16 UNL     1       9.650   0.515   1.071  1.00  0.00           H  
HETATM   59  H17 UNL     1       7.962  -0.986  -0.936  1.00  0.00           H  
HETATM   60  H18 UNL     1       6.439   0.622   2.610  1.00  0.00           H  
HETATM   61  H19 UNL     1       6.780   2.077   1.596  1.00  0.00           H  
HETATM   62  H20 UNL     1       8.148   1.110   2.175  1.00  0.00           H  
HETATM   63  H21 UNL     1       5.707  -0.785  -0.656  1.00  0.00           H  
HETATM   64  H22 UNL     1       4.656   0.986   1.771  1.00  0.00           H  
HETATM   65  H23 UNL     1       3.420  -0.625  -0.442  1.00  0.00           H  
HETATM   66  H24 UNL     1       2.985   1.812   2.451  1.00  0.00           H  
HETATM   67  H25 UNL     1       1.656   0.747   3.110  1.00  0.00           H  
HETATM   68  H26 UNL     1       1.282   2.084   2.001  1.00  0.00           H  
HETATM   69  H27 UNL     1       1.133  -0.599  -0.425  1.00  0.00           H  
HETATM   70  H28 UNL     1      -0.410   1.003   1.849  1.00  0.00           H  
HETATM   71  H29 UNL     1      -1.180  -0.624  -0.508  1.00  0.00           H  
HETATM   72  H30 UNL     1      -2.800   0.941   1.771  1.00  0.00           H  
HETATM   73  H31 UNL     1      -4.247  -1.912  -0.806  1.00  0.00           H  
HETATM   74  H32 UNL     1      -2.585  -1.454  -0.843  1.00  0.00           H  
HETATM   75  H33 UNL     1      -3.697  -0.485  -1.864  1.00  0.00           H  
HETATM   76  H34 UNL     1      -5.025   0.697   1.944  1.00  0.00           H  
HETATM   77  H35 UNL     1      -7.108   0.217   1.189  1.00  0.00           H  
HETATM   78  H36 UNL     1      -5.811  -0.963  -1.506  1.00  0.00           H  
HETATM   79  H37 UNL     1      -8.568  -2.645  -2.233  1.00  0.00           H  
HETATM   80  H38 UNL     1      -7.120  -1.728  -2.905  1.00  0.00           H  
HETATM   81  H39 UNL     1      -8.797  -1.038  -2.907  1.00  0.00           H  
HETATM   82  H40 UNL     1      -8.814  -0.229   0.783  1.00  0.00           H  
HETATM   83  H41 UNL     1     -10.202  -1.490  -1.493  1.00  0.00           H  
HETATM   84  H42 UNL     1     -13.368  -2.338  -2.042  1.00  0.00           H  
HETATM   85  H43 UNL     1     -11.690  -2.799  -1.644  1.00  0.00           H  
HETATM   86  H44 UNL     1     -11.969  -1.266  -2.527  1.00  0.00           H  
HETATM   87  H45 UNL     1     -14.408  -0.259  -0.181  1.00  0.00           H  
HETATM   88  H46 UNL     1     -14.464  -2.006  -0.267  1.00  0.00           H  
HETATM   89  H47 UNL     1     -14.177  -2.432   1.898  1.00  0.00           H  
HETATM   90  H48 UNL     1     -14.660  -0.739   2.117  1.00  0.00           H  
HETATM   91  H49 UNL     1     -12.025  -2.109   2.439  1.00  0.00           H  
HETATM   92  H50 UNL     1     -12.692  -0.714   3.316  1.00  0.00           H  
HETATM   93  H51 UNL     1     -10.091   1.272   1.891  1.00  0.00           H  
HETATM   94  H52 UNL     1      -9.896  -0.367   2.779  1.00  0.00           H  
HETATM   95  H53 UNL     1     -11.073   0.831   3.267  1.00  0.00           H  
HETATM   96  H54 UNL     1     -12.638   1.261   0.108  1.00  0.00           H  
HETATM   97  H55 UNL     1     -12.176   1.959   1.653  1.00  0.00           H  
HETATM   98  H56 UNL     1     -13.593   0.922   1.663  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3    3    4
CONECT    4    5   46   47
CONECT    5    6   48   49
CONECT    6    7   50   51
CONECT    7    8    9   10
CONECT    8   52   53   54
CONECT    9   55   56   57
CONECT   10   11   11   12
CONECT   12   13   13   58
CONECT   13   14   59
CONECT   14   15   16   16
CONECT   15   60   61   62
CONECT   16   17   63
CONECT   17   18   18   64
CONECT   18   19   65
CONECT   19   20   21   21
CONECT   20   66   67   68
CONECT   21   22   69
CONECT   22   23   23   70
CONECT   23   24   71
CONECT   24   25   25   72
CONECT   25   26   27
CONECT   26   73   74   75
CONECT   27   28   28   76
CONECT   28   29   77
CONECT   29   30   30   78
CONECT   30   31   32
CONECT   31   79   80   81
CONECT   32   33   33   82
CONECT   33   34   83
CONECT   34   35   35   40
CONECT   35   36   37
CONECT   36   84   85   86
CONECT   37   38   87   88
CONECT   38   39   89   90
CONECT   39   40   91   92
CONECT   40   41   42
CONECT   41   93   94   95
CONECT   42   96   97   98
END

HMDB0039017
     RDKit          3D
Semi-beta-carotenone
 98 98  0  0  0  0  0  0  0  0999 V2000
   14.8884    2.1003   -1.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8776    3.1695   -1.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2390    4.3349   -1.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4465    2.9632   -1.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0154    1.5237   -1.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2602    0.9942   -0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8831   -0.4536   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7278   -1.2685   -1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2324   -0.9049    1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4811   -0.7042   -0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1519   -1.4362   -1.5474 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3942   -0.0995    0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1463   -0.3385   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0158    0.1827    0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1176    1.0416    1.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7850   -0.1373    0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6232    0.3598    0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4445    0.0220    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578    0.4255    1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    1.2882    2.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262    0.0276    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807    0.3923    0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3953   -0.0455    0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875    0.3041    0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8009   -0.1137    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276   -0.9526   -0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0458    0.1753    0.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2367   -0.0826    0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5486   -0.7218   -0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7997   -0.9981   -1.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0599   -1.6644   -2.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9234   -0.6975   -0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1686   -1.0047   -0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3892   -0.7945    0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5103   -1.2529   -0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3681   -1.9067   -1.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8630   -1.1418    0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8680   -1.3649    1.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5415   -1.1320    2.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6803   -0.1690    1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5800    0.3629    2.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6210    1.0231    1.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4699    1.1832   -2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7070    2.4077   -2.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4108    1.9538   -0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8527    3.5675   -1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1773    3.3627   -2.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8995    1.5371   -1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4165    0.9149   -2.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5931    1.6066    0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2713    1.1214    0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3421   -1.0682   -2.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5785   -2.3392   -0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7939   -0.9674   -1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2896   -1.2255    1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1185   -0.0769    1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5707   -1.7468    1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6503    0.5153    1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9619   -0.9861   -0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4392    0.6215    2.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7799    2.0772    1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1483    1.1099    2.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7067   -0.7852   -0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6563    0.9861    1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4196   -0.6250   -0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9847    1.8122    2.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6558    0.7471    3.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.0842    2.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1331   -0.5995   -0.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099    1.0026    1.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1797   -0.6241   -0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7998    0.9411    1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2465   -1.9116   -0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5854   -1.4536   -0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6965   -0.4848   -1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0250    0.6974    1.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1079    0.2169    1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8108   -0.9629   -1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5676   -2.6455   -2.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1198   -1.7276   -2.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7970   -1.0382   -2.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8144   -0.2295    0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2019   -1.4904   -1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3680   -2.3379   -2.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6901   -2.7992   -1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9691   -1.2659   -2.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4076   -0.2586   -0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4643   -2.0064   -0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1770   -2.4316    1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6596   -0.7393    2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0248   -2.1092    2.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6922   -0.7139    3.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0911    1.2717    1.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8962   -0.3667    2.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0730    0.8306    3.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6377    1.2612    0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1756    1.9591    1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5928    0.9224    1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
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 17 18  2  0
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 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
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 37 38  1  0
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  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  8 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
  9 56  1  0
  9 57  1  0
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 33 83  1  0
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 36 85  1  0
 36 86  1  0
 37 87  1  0
 37 88  1  0
 38 89  1  0
 38 90  1  0
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 41 93  1  0
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 41 95  1  0
 42 96  1  0
 42 97  1  0
 42 98  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Semi-b-carotenone	Generator
Semi-β-carotenone	Generator

Chemical Formula

C₄₀H₅₆O₂

Average Molecular Weight

568.8714

Monoisotopic Molecular Weight

568.428031036

IUPAC Name

(8E,10E,12E,14E,16E,18E,20Z,22Z,24E)-6,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohex-1-en-1-yl)pentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione

Traditional Name

(8E,10E,12E,14E,16E,18E,20Z,22Z,24E)-6,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohex-1-en-1-yl)pentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione

CAS Registry Number

20126-73-2

SMILES

CC(=O)CCCC(C)(C)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C

InChI Identifier

InChI=1S/C40H56O2/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38(42)40(9,10)30-16-24-36(6)41/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13-,20-14+,27-25+,28-26+,31-17+,32-18+,33-21-,34-22+

InChI Key

PDBIWYOLPQXSTF-LXAKRSFRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquaterpenoids

Direct Parent

Sesquaterpenoids

Alternative Parents

Substituents

Sesquaterpenoid
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039017)

Source

Endogenous

Endogenous (HMDB: HMDB0039017)

Plant

Plant (HMDB: HMDB0039017)

Animal

Animal (HMDB: HMDB0039017)

Exogenous

Food

Food (HMDB: HMDB0039017)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0039017)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0039017)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0039017)

Lipid metabolism pathway (HMDB: HMDB0039017)

Cellular process

Cell signaling (HMDB: HMDB0039017)

Biochemical process

Lipid transport (HMDB: HMDB0039017)

Role

Biological role

Energy source (HMDB: HMDB0039017)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039017)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	118 - 119 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2.7e-10 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00041 g/L	ALOGPS
logP	9.14	ALOGPS
logP	10.61	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	19.64	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	194.22 m³·mol⁻¹	ChemAxon
Polarizability	73.7 Å³	ChemAxon
Number of Rings	1	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]+	256.174	30932474
DeepCCS	[M-H]-	254.349	30932474
DeepCCS	[M-2H]-	287.591	30932474
DeepCCS	[M+Na]+	261.78	30932474
AllCCS	[M+H]+	256.7	32859911
AllCCS	[M+H-H2O]+	255.1	32859911
AllCCS	[M+NH4]+	258.2	32859911
AllCCS	[M+Na]+	258.6	32859911
AllCCS	[M-H]-	229.6	32859911
AllCCS	[M+Na-2H]-	234.0	32859911
AllCCS	[M+HCOO]-	239.1	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.	5.32 minutes	32390414
Predicted by Siyang on May 30, 2022	45.8588 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.89 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	5796.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1368.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	508.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	830.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	754.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1876.8 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	1316.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	133.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	4034.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1336.5 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	2563.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1572.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	943.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	540.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	1223.5 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
Semi-beta-carotenone	CC(=O)CCCC(C)(C)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C	5630.0	Standard polar	33892256
Semi-beta-carotenone	CC(=O)CCCC(C)(C)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C	4666.2	Standard non polar	33892256
Semi-beta-carotenone	CC(=O)CCCC(C)(C)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C	4383.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Semi-beta-carotenone,1TMS,isomer #1	CC(=CCCC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)/C=C/C1=C(C)CCCC1(C)C)O[Si](C)(C)C	4715.4	Semi standard non polar	33892256
Semi-beta-carotenone,1TMS,isomer #1	CC(=CCCC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)/C=C/C1=C(C)CCCC1(C)C)O[Si](C)(C)C	4587.1	Standard non polar	33892256
Semi-beta-carotenone,1TMS,isomer #2	C=C(CCCC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)/C=C/C1=C(C)CCCC1(C)C)O[Si](C)(C)C	4670.6	Semi standard non polar	33892256
Semi-beta-carotenone,1TMS,isomer #2	C=C(CCCC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)/C=C/C1=C(C)CCCC1(C)C)O[Si](C)(C)C	4503.3	Standard non polar	33892256
Semi-beta-carotenone,1TBDMS,isomer #1	CC(=CCCC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)/C=C/C1=C(C)CCCC1(C)C)O[Si](C)(C)C(C)(C)C	4919.7	Semi standard non polar	33892256
Semi-beta-carotenone,1TBDMS,isomer #1	CC(=CCCC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)/C=C/C1=C(C)CCCC1(C)C)O[Si](C)(C)C(C)(C)C	4810.2	Standard non polar	33892256
Semi-beta-carotenone,1TBDMS,isomer #2	C=C(CCCC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)/C=C/C1=C(C)CCCC1(C)C)O[Si](C)(C)C(C)(C)C	4865.9	Semi standard non polar	33892256
Semi-beta-carotenone,1TBDMS,isomer #2	C=C(CCCC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)/C=C/C1=C(C)CCCC1(C)C)O[Si](C)(C)C(C)(C)C	4710.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Semi-beta-carotenone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udl-6100490000-c7c72f4bbdcfc19ed8a5	2017-09-01	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Semi-beta-carotenone 10V, Positive-QTOF	splash10-0uxr-0212290000-617ea944194c145b6eae	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Semi-beta-carotenone 20V, Positive-QTOF	splash10-03ds-1749730000-cb6a0de7c896dba59869	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Semi-beta-carotenone 40V, Positive-QTOF	splash10-0hkj-5937610000-95d00a2f54607f98efbf	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Semi-beta-carotenone 10V, Negative-QTOF	splash10-014i-0100090000-5dd1fc290746b9df1c5d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Semi-beta-carotenone 20V, Negative-QTOF	splash10-014i-2300490000-961b8a11fd02d9983c3c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Semi-beta-carotenone 40V, Negative-QTOF	splash10-0pvr-9302740000-af77bf23070ab27355a8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Semi-beta-carotenone 10V, Negative-QTOF	splash10-014i-0000190000-ac6ad7a8dd6003b266fc	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Semi-beta-carotenone 20V, Negative-QTOF	splash10-066r-3512290000-0e3215a79293b4d3f29a	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Semi-beta-carotenone 40V, Negative-QTOF	splash10-0bt9-8405930000-5ed0b7d07e91cf082f35	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Semi-beta-carotenone 10V, Positive-QTOF	splash10-0frt-0105290000-1a89d36ca594d5fc7209	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Semi-beta-carotenone 20V, Positive-QTOF	splash10-0il9-3305910000-bc048fa85c5e60798dd7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Semi-beta-carotenone 40V, Positive-QTOF	splash10-02ai-6626900000-c1798de43389fa3a9af5	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018512

KNApSAcK ID

C00023168

Chemspider ID

30777313

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752514

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1873551

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Semi-beta-carotenone (HMDB0039017)

MOL for HMDB0039017 (Semi-beta-carotenone)

3D MOL for HMDB0039017 (Semi-beta-carotenone)

3D SDF for HMDB0039017 (Semi-beta-carotenone)

3D-SDF for HMDB0039017 (Semi-beta-carotenone)

PDB for HMDB0039017 (Semi-beta-carotenone)

3D PDB for HMDB0039017 (Semi-beta-carotenone)

SMILES for HMDB0039017 (Semi-beta-carotenone)

INCHI for HMDB0039017 (Semi-beta-carotenone)

Structure for HMDB0039017 (Semi-beta-carotenone)

3D Structure for HMDB0039017 (Semi-beta-carotenone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra