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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 17:59:08 UTC

Update Date

2021-09-23 17:59:08 UTC

HMDB ID

HMDB0302464

Secondary Accession Numbers

None

Metabolite Identification

Common Name

epsilon-Carotene

Description

Epsilon-carotene is a member of the class of compounds known as carotenes. Carotenes are a type of unsaturated hydrocarbons containing eight consecutive isoprene units. They 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. Epsilon-carotene can be found in a number of food items such as winged bean, enokitake, broad bean, and kiwi, which makes epsilon-carotene a potential biomarker for the consumption of these food products. Epsilon-carotene is a carotene .

Structure

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


  Mrv0541 02241221072D          

 40 41  0  0  0  0            999 V2000
    8.5737  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2894   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    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
   15.0039   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    0.0000    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
   16.4328   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -1.6500    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
   14.1794   -0.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5667    0.2871    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
   11.4315   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7574  -11.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5320  -11.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 33  1  0  0  0  0
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 23 35  1  0  0  0  0
 19 36  1  0  0  0  0
 14 37  1  0  0  0  0
 10 38  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
M  END

HMDB0302464
     RDKit          3D
epsilon-Carotene
 96 97  0  0  0  0  0  0  0  0999 V2000
   -9.0144    0.9972    2.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6629    1.8035    3.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1064    3.0264    3.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7354    3.8644    4.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4390    3.5434    5.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4649    2.4768    5.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9909    1.9767    6.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6200    2.9419    4.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8417    1.3465    4.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4993    0.8485    5.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5326    0.7300    4.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1713    0.2898    4.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4261   -0.0909    5.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4903    0.2285    3.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589   -0.1585    2.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477   -0.1612    1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7470   -2.4613   -3.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0560   -1.9390   -3.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0781   -0.1476   -2.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0131    1.1771   -2.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8086    0.3689   -4.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7427   -3.4926   -1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6736   -2.2750   -1.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6760   -2.2406   -1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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 40 96  1  0
M  END


  Mrv0541 02241221072D          

 40 41  0  0  0  0            999 V2000
    8.5737  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    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
   14.2894   -1.6500    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
   15.0039   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    0.0000    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
   16.4328   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -1.6500    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
   14.1794   -0.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5667    0.2871    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
   11.4315   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7574  -11.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5320  -11.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 33  1  0  0  0  0
 27 34  1  0  0  0  0
 23 35  1  0  0  0  0
 19 36  1  0  0  0  0
 14 37  1  0  0  0  0
 10 38  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302464

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C1C(C)=CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1C(C)=CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H56/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)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-28,37-38H,15-16,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+

> <INCHI_KEY>
QABFXOMOOYWZLZ-JLTXGRSLSA-N

> <FORMULA>
C40H56

> <MOLECULAR_WEIGHT>
536.8726

> <EXACT_MASS>
536.438201792

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
71.37364177025582

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.93

> <JCHEM_LOGP>
11.211396749333334

> <ALOGPS_LOGS>
-6.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
192.14500000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.72e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
epsilon-carotene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0302464
     RDKit          3D
epsilon-Carotene
 96 97  0  0  0  0  0  0  0  0999 V2000
   -9.0144    0.9972    2.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6629    1.8035    3.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1064    3.0264    3.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7354    3.8644    4.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4390    3.5434    5.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4649    2.4768    5.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9909    1.9767    6.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6200    2.9419    4.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8417    1.3465    4.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4993    0.8485    5.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5326    0.7300    4.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1713    0.2898    4.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4261   -0.0909    5.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4903    0.2285    3.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589   -0.1585    2.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477   -0.1612    1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5397   -0.5036    1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4058   -1.2226    1.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195   -0.2078   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2178   -0.5625   -0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1636   -0.0582   -2.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9938   -0.3716   -2.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800   -0.0515   -4.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2204    0.7568   -4.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507   -0.2783   -4.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4844   -0.3009   -5.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7219   -0.8121   -5.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9027   -1.1360   -5.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9446   -0.9309   -7.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8674   -1.6268   -4.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1094   -2.0617   -4.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7470   -2.4613   -3.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0560   -1.9390   -3.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3091   -2.6942   -2.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1662   -0.5998   -2.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8896    0.1739   -2.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7532   -0.5457   -2.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8228   -2.0429   -2.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6433   -2.8258   -2.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -2.3280   -0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5763   -0.0386    2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5120    1.4714    1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0857    0.8927    1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9292    3.4144    2.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6401    3.7905    4.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8832    4.9617    4.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8675    4.4818    6.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7272    3.2269    6.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3197    0.9194    6.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7771    2.6647    7.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1278    2.0563    7.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5376    2.2934    4.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3768    2.7532    3.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8025    4.0065    4.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5487    0.4634    4.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2470    0.5473    6.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8565    1.0810    3.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3811   -1.2350    5.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7843    0.3342    6.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3030    0.1333    5.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1264    0.5896    2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3977   -0.4130    3.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5310    0.2408    0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5211   -1.0322    2.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5370   -0.8200    1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4885   -2.3543    1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2212    0.3241   -0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494   -1.1806   -0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538    0.5785   -2.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169   -0.9631   -2.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1108    1.6399   -4.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685    0.2755   -4.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606    1.1005   -5.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2025   -0.7594   -3.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762    0.1129   -6.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8585   -0.9730   -3.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7755    0.0423   -7.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8623   -1.3645   -7.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0880   -1.6234   -7.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4787   -1.6741   -3.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5070   -2.0708   -5.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7332   -3.5475   -3.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1458   -3.5976   -2.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1541   -2.0507   -2.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6832   -3.1893   -3.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0781   -0.1476   -2.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0131    1.1771   -2.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8086    0.3689   -4.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7530   -0.1727   -1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7997   -0.1476   -2.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7427   -3.4926   -1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3816   -3.6442   -2.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6736   -2.2750   -1.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3423   -1.5486   -0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3065   -3.3313   -0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6760   -2.2406   -1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
  9  2  1  0
 38 32  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  7 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
 10 56  1  0
 11 57  1  0
 13 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  0
 15 62  1  0
 16 63  1  0
 18 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 20 68  1  0
 21 69  1  0
 22 70  1  0
 24 71  1  0
 24 72  1  0
 24 73  1  0
 25 74  1  0
 26 75  1  0
 27 76  1  0
 29 77  1  0
 29 78  1  0
 29 79  1  0
 30 80  1  0
 31 81  1  0
 32 82  1  0
 34 83  1  0
 34 84  1  0
 34 85  1  0
 35 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  0
 37 90  1  0
 39 91  1  0
 39 92  1  0
 39 93  1  0
 40 94  1  0
 40 95  1  0
 40 96  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      16.004 -26.180   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.671 -25.410   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337 -26.180   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003 -25.410   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003 -23.870   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337 -23.100   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.671 -23.870   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.004 -23.100   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.338 -20.790   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.673 -11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.673 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.006  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.006  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.340  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.340  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.674  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      26.674  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      28.007  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      28.007  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.341   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      30.675  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      30.675  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      29.341  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      29.341  -4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      26.468  -0.716   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      27.191   0.536   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      24.006  -4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.339  -9.240   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.672 -21.560   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.614 -21.740   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.060 -21.740   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   39   40                                             
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   38                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   37                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   36                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   35                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28   33   34                                             
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26   32                                                  
CONECT   32   31                                                            
CONECT   33   27                                                            
CONECT   34   27                                                            
CONECT   35   23                                                            
CONECT   36   19                                                            
CONECT   37   14                                                            
CONECT   38   10                                                            
CONECT   39    6                                                            
CONECT   40    6                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   82    0
END

COMPND    HMDB0302464
HETATM    1  C1  UNL     1      -9.014   0.997   2.126  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.663   1.803   3.289  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.106   3.026   3.192  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.735   3.864   4.323  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.439   3.543   5.615  1.00  0.00           C  
HETATM    6  C6  UNL     1      -9.465   2.477   5.455  1.00  0.00           C  
HETATM    7  C7  UNL     1      -9.991   1.977   6.762  1.00  0.00           C  
HETATM    8  C8  UNL     1     -10.620   2.942   4.511  1.00  0.00           C  
HETATM    9  C9  UNL     1      -8.842   1.347   4.727  1.00  0.00           C  
HETATM   10  C10 UNL     1      -7.499   0.848   5.140  1.00  0.00           C  
HETATM   11  C11 UNL     1      -6.533   0.730   4.283  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.171   0.290   4.341  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.426  -0.091   5.528  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.490   0.228   3.189  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.159  -0.159   2.915  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.748  -0.161   1.681  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.540  -0.504   1.028  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.406  -1.223   1.658  1.00  0.00           C  
HETATM   19  C19 UNL     1      -1.419  -0.208  -0.250  1.00  0.00           C  
HETATM   20  C20 UNL     1      -0.218  -0.562  -0.994  1.00  0.00           C  
HETATM   21  C21 UNL     1      -0.164  -0.058  -2.248  1.00  0.00           C  
HETATM   22  C22 UNL     1       0.994  -0.372  -2.995  1.00  0.00           C  
HETATM   23  C23 UNL     1       1.280  -0.052  -4.217  1.00  0.00           C  
HETATM   24  C24 UNL     1       0.220   0.757  -4.919  1.00  0.00           C  
HETATM   25  C25 UNL     1       2.551  -0.278  -4.688  1.00  0.00           C  
HETATM   26  C26 UNL     1       3.484  -0.301  -5.558  1.00  0.00           C  
HETATM   27  C27 UNL     1       4.722  -0.812  -5.105  1.00  0.00           C  
HETATM   28  C28 UNL     1       5.903  -1.136  -5.670  1.00  0.00           C  
HETATM   29  C29 UNL     1       5.945  -0.931  -7.076  1.00  0.00           C  
HETATM   30  C30 UNL     1       6.867  -1.627  -4.705  1.00  0.00           C  
HETATM   31  C31 UNL     1       8.109  -2.062  -4.784  1.00  0.00           C  
HETATM   32  C32 UNL     1       8.747  -2.461  -3.492  1.00  0.00           C  
HETATM   33  C33 UNL     1      10.056  -1.939  -3.130  1.00  0.00           C  
HETATM   34  C34 UNL     1      11.309  -2.694  -2.970  1.00  0.00           C  
HETATM   35  C35 UNL     1      10.166  -0.600  -2.814  1.00  0.00           C  
HETATM   36  C36 UNL     1       8.890   0.174  -2.893  1.00  0.00           C  
HETATM   37  C37 UNL     1       7.753  -0.546  -2.263  1.00  0.00           C  
HETATM   38  C38 UNL     1       7.823  -2.043  -2.283  1.00  0.00           C  
HETATM   39  C39 UNL     1       6.643  -2.826  -2.082  1.00  0.00           C  
HETATM   40  C40 UNL     1       8.662  -2.328  -0.974  1.00  0.00           C  
HETATM   41  H1  UNL     1      -8.576  -0.039   2.259  1.00  0.00           H  
HETATM   42  H2  UNL     1      -8.512   1.471   1.227  1.00  0.00           H  
HETATM   43  H3  UNL     1     -10.086   0.893   1.942  1.00  0.00           H  
HETATM   44  H4  UNL     1      -7.929   3.414   2.182  1.00  0.00           H  
HETATM   45  H5  UNL     1      -6.640   3.791   4.527  1.00  0.00           H  
HETATM   46  H6  UNL     1      -7.883   4.962   4.045  1.00  0.00           H  
HETATM   47  H7  UNL     1      -8.867   4.482   6.012  1.00  0.00           H  
HETATM   48  H8  UNL     1      -7.727   3.227   6.425  1.00  0.00           H  
HETATM   49  H9  UNL     1     -10.320   0.919   6.762  1.00  0.00           H  
HETATM   50  H10 UNL     1     -10.777   2.665   7.215  1.00  0.00           H  
HETATM   51  H11 UNL     1      -9.128   2.056   7.481  1.00  0.00           H  
HETATM   52  H12 UNL     1     -11.538   2.293   4.711  1.00  0.00           H  
HETATM   53  H13 UNL     1     -10.377   2.753   3.450  1.00  0.00           H  
HETATM   54  H14 UNL     1     -10.803   4.007   4.627  1.00  0.00           H  
HETATM   55  H15 UNL     1      -9.549   0.463   4.643  1.00  0.00           H  
HETATM   56  H16 UNL     1      -7.247   0.547   6.138  1.00  0.00           H  
HETATM   57  H17 UNL     1      -6.856   1.081   3.259  1.00  0.00           H  
HETATM   58  H18 UNL     1      -4.381  -1.235   5.645  1.00  0.00           H  
HETATM   59  H19 UNL     1      -4.784   0.334   6.452  1.00  0.00           H  
HETATM   60  H20 UNL     1      -3.303   0.133   5.483  1.00  0.00           H  
HETATM   61  H21 UNL     1      -5.126   0.590   2.319  1.00  0.00           H  
HETATM   62  H22 UNL     1      -2.398  -0.413   3.649  1.00  0.00           H  
HETATM   63  H23 UNL     1      -3.531   0.241   0.985  1.00  0.00           H  
HETATM   64  H24 UNL     1      -0.521  -1.032   2.759  1.00  0.00           H  
HETATM   65  H25 UNL     1       0.537  -0.820   1.299  1.00  0.00           H  
HETATM   66  H26 UNL     1      -0.489  -2.354   1.521  1.00  0.00           H  
HETATM   67  H27 UNL     1      -2.221   0.324  -0.724  1.00  0.00           H  
HETATM   68  H28 UNL     1       0.549  -1.181  -0.637  1.00  0.00           H  
HETATM   69  H29 UNL     1      -0.954   0.579  -2.591  1.00  0.00           H  
HETATM   70  H30 UNL     1       1.817  -0.963  -2.451  1.00  0.00           H  
HETATM   71  H31 UNL     1       0.111   1.640  -4.246  1.00  0.00           H  
HETATM   72  H32 UNL     1      -0.768   0.276  -4.907  1.00  0.00           H  
HETATM   73  H33 UNL     1       0.561   1.101  -5.906  1.00  0.00           H  
HETATM   74  H34 UNL     1       3.203  -0.759  -3.709  1.00  0.00           H  
HETATM   75  H35 UNL     1       3.176   0.113  -6.472  1.00  0.00           H  
HETATM   76  H36 UNL     1       4.858  -0.973  -3.987  1.00  0.00           H  
HETATM   77  H37 UNL     1       5.776   0.042  -7.519  1.00  0.00           H  
HETATM   78  H38 UNL     1       6.862  -1.365  -7.580  1.00  0.00           H  
HETATM   79  H39 UNL     1       5.088  -1.623  -7.508  1.00  0.00           H  
HETATM   80  H40 UNL     1       6.479  -1.674  -3.702  1.00  0.00           H  
HETATM   81  H41 UNL     1       8.507  -2.071  -5.761  1.00  0.00           H  
HETATM   82  H42 UNL     1       8.733  -3.548  -3.428  1.00  0.00           H  
HETATM   83  H43 UNL     1      11.146  -3.598  -2.295  1.00  0.00           H  
HETATM   84  H44 UNL     1      12.154  -2.051  -2.622  1.00  0.00           H  
HETATM   85  H45 UNL     1      11.683  -3.189  -3.921  1.00  0.00           H  
HETATM   86  H46 UNL     1      11.078  -0.148  -2.578  1.00  0.00           H  
HETATM   87  H47 UNL     1       9.013   1.177  -2.390  1.00  0.00           H  
HETATM   88  H48 UNL     1       8.809   0.369  -4.004  1.00  0.00           H  
HETATM   89  H49 UNL     1       7.753  -0.173  -1.168  1.00  0.00           H  
HETATM   90  H50 UNL     1       6.800  -0.148  -2.638  1.00  0.00           H  
HETATM   91  H51 UNL     1       6.743  -3.493  -1.104  1.00  0.00           H  
HETATM   92  H52 UNL     1       6.382  -3.644  -2.825  1.00  0.00           H  
HETATM   93  H53 UNL     1       5.674  -2.275  -1.897  1.00  0.00           H  
HETATM   94  H54 UNL     1       8.342  -1.549  -0.241  1.00  0.00           H  
HETATM   95  H55 UNL     1       8.306  -3.331  -0.646  1.00  0.00           H  
HETATM   96  H56 UNL     1       9.676  -2.241  -1.207  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3    3    9
CONECT    3    4   44
CONECT    4    5   45   46
CONECT    5    6   47   48
CONECT    6    7    8    9
CONECT    7   49   50   51
CONECT    8   52   53   54
CONECT    9   10   55
CONECT   10   11   11   56
CONECT   11   12   57
CONECT   12   13   14   14
CONECT   13   58   59   60
CONECT   14   15   61
CONECT   15   16   16   62
CONECT   16   17   63
CONECT   17   18   19   19
CONECT   18   64   65   66
CONECT   19   20   67
CONECT   20   21   21   68
CONECT   21   22   69
CONECT   22   23   23   70
CONECT   23   24   25
CONECT   24   71   72   73
CONECT   25   26   26   74
CONECT   26   27   75
CONECT   27   28   28   76
CONECT   28   29   30
CONECT   29   77   78   79
CONECT   30   31   31   80
CONECT   31   32   81
CONECT   32   33   38   82
CONECT   33   34   35   35
CONECT   34   83   84   85
CONECT   35   36   86
CONECT   36   37   87   88
CONECT   37   38   89   90
CONECT   38   39   40
CONECT   39   91   92   93
CONECT   40   94   95   96
END

HMDB0302464
     RDKit          3D
epsilon-Carotene
 96 97  0  0  0  0  0  0  0  0999 V2000
   -9.0144    0.9972    2.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6629    1.8035    3.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1064    3.0264    3.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7354    3.8644    4.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4390    3.5434    5.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4649    2.4768    5.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9909    1.9767    6.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6200    2.9419    4.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8417    1.3465    4.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4993    0.8485    5.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5326    0.7300    4.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1713    0.2898    4.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4261   -0.0909    5.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4903    0.2285    3.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589   -0.1585    2.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477   -0.1612    1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5397   -0.5036    1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4058   -1.2226    1.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195   -0.2078   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2178   -0.5625   -0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1636   -0.0582   -2.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9938   -0.3716   -2.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800   -0.0515   -4.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2204    0.7568   -4.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507   -0.2783   -4.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4844   -0.3009   -5.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7219   -0.8121   -5.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9027   -1.1360   -5.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9446   -0.9309   -7.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8674   -1.6268   -4.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1094   -2.0617   -4.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7470   -2.4613   -3.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0560   -1.9390   -3.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3091   -2.6942   -2.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1662   -0.5998   -2.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8896    0.1739   -2.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7532   -0.5457   -2.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8228   -2.0429   -2.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6433   -2.8258   -2.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -2.3280   -0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5763   -0.0386    2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5120    1.4714    1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0857    0.8927    1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9292    3.4144    2.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6401    3.7905    4.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8832    4.9617    4.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8675    4.4818    6.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7272    3.2269    6.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3197    0.9194    6.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7771    2.6647    7.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1278    2.0563    7.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5376    2.2934    4.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3768    2.7532    3.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8025    4.0065    4.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5487    0.4634    4.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2470    0.5473    6.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8565    1.0810    3.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3811   -1.2350    5.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7843    0.3342    6.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3030    0.1333    5.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1264    0.5896    2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3977   -0.4130    3.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5310    0.2408    0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5211   -1.0322    2.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5370   -0.8200    1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4885   -2.3543    1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2212    0.3241   -0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494   -1.1806   -0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538    0.5785   -2.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169   -0.9631   -2.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1108    1.6399   -4.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685    0.2755   -4.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606    1.1005   -5.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2025   -0.7594   -3.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762    0.1129   -6.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8585   -0.9730   -3.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7755    0.0423   -7.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8623   -1.3645   -7.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0880   -1.6234   -7.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4787   -1.6741   -3.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5070   -2.0708   -5.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7332   -3.5475   -3.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1458   -3.5976   -2.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1541   -2.0507   -2.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6832   -3.1893   -3.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0781   -0.1476   -2.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0131    1.1771   -2.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8086    0.3689   -4.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7530   -0.1727   -1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7997   -0.1476   -2.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7427   -3.4926   -1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3816   -3.6442   -2.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6736   -2.2750   -1.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3423   -1.5486   -0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3065   -3.3313   -0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6760   -2.2406   -1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
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 15 16  2  0
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  7 51  1  0
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 40 94  1  0
 40 95  1  0
 40 96  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₀H₅₆

Average Molecular Weight

536.8726

Monoisotopic Molecular Weight

536.438201792

IUPAC Name

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

Traditional Name

epsilon-carotene

CAS Registry Number

Not Available

SMILES

C\C(\C=C\C=C(/C)\C=C\C1C(C)=CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1C(C)=CCCC1(C)C

InChI Identifier

InChI=1S/C40H56/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)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-28,37-38H,15-16,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+

InChI Key

QABFXOMOOYWZLZ-JLTXGRSLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carotenes. These are a type of unsaturated hydrocarbons containing eight consecutive isoprene units. They 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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Carotenes

Alternative Parents

Substituents

Carotene
Branched unsaturated hydrocarbon
Cycloalkene
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

cyclic carotene (CHEBI:32549 )
C40 isoprenoids (tetraterpenes) (C16276 )
Carotenoids (C16276 )

Ontology

Not Available

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Biological role

colorant (HMDB: HMDB0302464)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	9.93	ALOGPS
logP	11.21	ChemAxon
logS	-6.3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	192.14 m³·mol⁻¹	ChemAxon
Polarizability	71.37 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	248.027	32859911
AllCCS	[M+H-H2O]+	246.22	32859911
AllCCS	[M+Na]+	250.182	32859911
AllCCS	[M+NH4]+	249.701	32859911
AllCCS	[M-H]-	223.942	32859911
AllCCS	[M+Na-2H]-	226.238	32859911
AllCCS	[M+HCOO]-	228.924	32859911
DeepCCS	[M+H]+	251.647	30932474
DeepCCS	[M-H]-	249.79	30932474
DeepCCS	[M-2H]-	283.031	30932474
DeepCCS	[M+Na]+	257.253	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - epsilon-Carotene 10V, Positive-QTOF	splash10-000i-0334190000-ea025a82a4c486bbd742	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - epsilon-Carotene 20V, Positive-QTOF	splash10-000b-0769200000-af4f325bb9e9faed29b5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - epsilon-Carotene 40V, Positive-QTOF	splash10-004j-2689700000-0fad327711375eaf42ce	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - epsilon-Carotene 10V, Negative-QTOF	splash10-000i-0000090000-14743b1521ba73f7af53	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - epsilon-Carotene 20V, Negative-QTOF	splash10-000i-0000090000-551aa43255f75b34e381	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - epsilon-Carotene 40V, Negative-QTOF	splash10-014r-0947450000-c7b3492eb6961b76f725	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - epsilon-Carotene 10V, Positive-QTOF	splash10-01pa-0269820000-3b877329c22b885b9599	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - epsilon-Carotene 20V, Positive-QTOF	splash10-01wb-0449500000-53c4bb5f15e18620ff48	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - epsilon-Carotene 40V, Positive-QTOF	splash10-03e9-0369100000-f06e53415d06d8e1b8a3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - epsilon-Carotene 10V, Negative-QTOF	splash10-000i-0101090000-e6a413ebb46fe9a97e60	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - epsilon-Carotene 20V, Negative-QTOF	splash10-000j-0335290000-0a71e847d7247bed8a5e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - epsilon-Carotene 40V, Negative-QTOF	splash10-0a4i-0319000000-979827e4c095f1fa485b	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

32549

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for epsilon-Carotene (HMDB0302464)

MOL for HMDB0302464 (epsilon-Carotene)

3D MOL for HMDB0302464 (epsilon-Carotene)

3D SDF for HMDB0302464 (epsilon-Carotene)

3D-SDF for HMDB0302464 (epsilon-Carotene)

PDB for HMDB0302464 (epsilon-Carotene)

3D PDB for HMDB0302464 (epsilon-Carotene)

SMILES for HMDB0302464 (epsilon-Carotene)

INCHI for HMDB0302464 (epsilon-Carotene)

Structure for HMDB0302464 (epsilon-Carotene)

3D Structure for HMDB0302464 (epsilon-Carotene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra