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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 15:12:33 UTC

Update Date

2022-03-07 02:49:17 UTC

HMDB ID

HMDB0003112

Secondary Accession Numbers

HMDB03112

Metabolite Identification

Common Name

(3R,3'R,13-cis)-beta,beta-Carotene-3,3'-diol

Description

(3R,3'R,13-cis)-beta,beta-Carotene-3,3'-diol is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds, and crustacea. Animals are unable to synthesize carotenoids de novo and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer-preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important (PMID: 1416048 , 15003396 ).

Structure

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


  Mrv1652303192021322D          

 42 43  0  0  0  0            999 V2000
 9996.441210002.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.155910002.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.872510002.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.587210002.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.301910002.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.016510002.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.872510003.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.491810003.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.542310003.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.441210001.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.582610001.3254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.011910002.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.297210002.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.297210001.7383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9995.011910001.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.726610001.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.726610002.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10000.731210003.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.445810002.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10004.3007 9995.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.0140 9995.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.7272 9995.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.586810000.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.0127 9998.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.0142 9993.0872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.5863 9995.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.5365 9994.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.0375 9995.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.0129 9996.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.3000 9996.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.2994 9997.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.5865 9998.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.5870 9998.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8731 9999.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.873610000.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.159610000.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.160210001.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.446810001.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  1 17  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 14 11  1  1  0  0  0
 16 10  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 24 30  1  0  0  0  0
 22 29  1  6  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 33 25  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
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 25 24  2  0  0  0  0
 26 21  1  0  0  0  0
 26 25  1  0  0  0  0
 34 33  2  0  0  0  0
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 36 35  2  0  0  0  0
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 38 37  2  0  0  0  0
 39 27  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  2  0  0  0  0
 41 40  1  0  0  0  0
 42 41  2  0  0  0  0
 20 42  1  0  0  0  0
M  END

HMDB0003112
     RDKit          3D
(3R,3'R,13-cis)-beta,beta-Carotene-3,3'-diol
 98 99  0  0  0  0  0  0  0  0999 V2000
   12.3071    0.1207   -0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8732   -0.4583    0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5588   -0.5951    1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6334   -0.1638   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309   -0.2128    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5218    0.2593   -1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708    0.7565   -2.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2078    0.1865   -1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3524    0.6308   -2.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0342    0.6182   -2.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3199    1.1012   -3.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1414    1.6117   -4.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0304    1.1057   -3.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691    0.6591   -2.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1900   -0.1636    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.1335    0.5074    2.0776 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.0390   -0.1934    2.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7866    0.4684    2.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8727   -0.6052    2.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6945   -0.6560    3.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5714   -1.9670    2.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0312   -1.1177    2.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0850   -0.0619    2.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2169   -2.3532    2.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8623   -0.8900    1.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0665   -1.5431    2.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1153   -1.9704    1.6604 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
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  9 10  2  0
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 39 94  1  0
 40 95  1  1
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 42 97  1  0
 42 98  1  0
M  END


  Mrv1652303192021322D          

 42 43  0  0  0  0            999 V2000
 9996.441210002.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.155910002.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.872510002.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.587210002.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.301910002.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.016510002.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.872510003.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.491810003.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.542310003.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.441210001.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.582610001.3254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.011910002.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.297210002.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.297210001.7383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9995.011910001.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.726610001.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.726610002.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.731210002.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.731210003.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.445810002.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.7272 9994.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.0140 9993.9118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10004.3008 9994.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.3007 9995.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.0140 9995.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.7272 9995.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.586810000.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.0127 9998.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.0142 9993.0872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.5863 9995.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10006.0375 9995.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.0129 9996.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.3000 9996.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.2994 9997.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.5865 9998.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.5870 9998.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8731 9999.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.873610000.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.159610000.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.160210001.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.446810001.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 20 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0003112

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15-,30-16+,31-19+,32-20+/t35-,36-/m1/s1

> <INCHI_KEY>
JKQXZKUSFCKOGQ-JMNLMPSZSA-N

> <FORMULA>
C40H56O2

> <MOLECULAR_WEIGHT>
568.886

> <EXACT_MASS>
568.428031043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
71.85010438877624

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-4-[(1E,3E,5E,7Z,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol

> <ALOGPS_LOGP>
8.30

> <JCHEM_LOGP>
8.350644046

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.907213404525137

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.907213404525137

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7887548611967236

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
194.95080000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.49e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15Z-β,β-carotene-3R,3R'-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003112
     RDKit          3D
(3R,3'R,13-cis)-beta,beta-Carotene-3,3'-diol
 98 99  0  0  0  0  0  0  0  0999 V2000
   12.3071    0.1207   -0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8732   -0.4583    0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5588   -0.5951    1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6334   -0.1638   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309   -0.2128    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5218    0.2593   -1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708    0.7565   -2.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2078    0.1865   -1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3524    0.6308   -2.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0342    0.6182   -2.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3199    1.1012   -3.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1414    1.6117   -4.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0304    1.1057   -3.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691    0.6591   -2.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1525    0.6971   -2.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1384    0.2913   -1.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4475    0.3962   -1.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7585    0.9167   -3.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4536    0.0738   -0.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7346    0.1798   -1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8252   -0.1035   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0879    0.0822   -0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2432    0.5544   -1.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1900   -0.1636    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4321    0.0006   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6272   -0.1817    0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7922    0.0893    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.0390   -0.1934    2.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.8727   -0.6052    2.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6945   -0.6560    3.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5714   -1.9670    2.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0312   -1.1177    2.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0850   -0.0619    2.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0449   -1.3727    3.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2166    0.6989    3.4266 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8623   -0.8900    1.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9322   -0.5084   -1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4160    0.1570   -0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0698    0.2702   -0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8292   -0.6220    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1661    0.2749   -2.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2958    1.8638   -2.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5972    0.5257   -3.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7684   -0.2228   -0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5209    0.2366   -1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7149    0.7679   -4.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    2.4305   -4.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4610    1.9889   -5.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5767    1.4825   -4.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381    0.2835   -1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4798    1.0944   -3.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8999   -0.0980   -0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8029    0.7877   -3.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873    0.2966   -3.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9927    0.5258   -2.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6518   -0.4457    0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9535   -0.4907    1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5245    0.3133   -1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0665   -1.5431    2.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 28 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  6
 31 78  1  0
 32 79  1  0
 32 80  1  0
 34 81  1  0
 34 82  1  0
 34 83  1  0
 35 84  1  0
 35 85  1  0
 35 86  1  0
 37 87  1  0
 37 88  1  0
 37 89  1  0
 38 90  1  0
 38 91  1  0
 38 92  1  0
 39 93  1  0
 39 94  1  0
 40 95  1  1
 41 96  1  0
 42 97  1  0
 42 98  1  0
M  END

HEADER    PROTEIN                                 19-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-MAR-20         0                                  
HETATM    1  C   UNK     0    8660.0248672.222   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8661.3588671.451   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8662.6958672.222   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8664.0298671.451   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8665.3648672.222   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8666.6978671.451   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8662.6958673.762   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8656.3858673.419   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8658.3468673.404   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8660.0248669.141   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0    8654.6888669.141   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    8657.3568672.222   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8656.0218671.452   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8656.0218669.911   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8657.3568669.141   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8658.6908669.911   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8658.6908671.452   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8668.0328672.221   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8668.0328673.762   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8669.3658671.451   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8677.3578656.071   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8676.0268655.302   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8674.6958656.071   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8674.6958657.608   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8676.0268658.377   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8677.3578657.608   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8673.3628667.602   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8676.0248662.992   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0    8676.0278653.763   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0    8673.3618658.379   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8678.8688657.312   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8677.9378659.033   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8676.0248659.917   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8674.6938660.684   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    8674.6928662.223   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8673.3618662.991   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    8673.3628664.527   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    8672.0308665.297   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    8672.0318666.833   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0    8670.6988667.604   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0    8670.6998669.140   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0    8669.3678669.909   0.000  0.00  0.00           C+0
CONECT    1    2   17                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5   18                                                       
CONECT    7    3                                                            
CONECT    8   12                                                            
CONECT    9   12                                                            
CONECT   10   16                                                            
CONECT   11   14                                                            
CONECT   12   13   17    8    9                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   11                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   10                                                  
CONECT   17   12   16    1                                                  
CONECT   18    6   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   42                                                       
CONECT   21   22   26                                                       
CONECT   22   29   21   23                                                  
CONECT   23   22   24                                                       
CONECT   24   30   23   25                                                  
CONECT   25   33   24   26                                                  
CONECT   26   31   32   21   25                                             
CONECT   27   39                                                            
CONECT   28   35                                                            
CONECT   29   22                                                            
CONECT   30   24                                                            
CONECT   31   26                                                            
CONECT   32   26                                                            
CONECT   33   25   34                                                       
CONECT   34   33   35                                                       
CONECT   35   28   34   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   27   38   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   20                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

COMPND    HMDB0003112
HETATM    1  C1  UNL     1      12.307   0.121  -0.501  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.873  -0.458   0.817  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.559  -0.595   1.063  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.633  -0.164  -0.001  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.331  -0.213   0.009  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.522   0.259  -1.136  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.171   0.756  -2.349  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.208   0.186  -1.036  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.352   0.631  -2.112  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.034   0.618  -2.169  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.320   1.101  -3.343  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.141   1.612  -4.501  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.030   1.106  -3.387  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.169   0.659  -2.326  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.152   0.697  -2.452  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.138   0.291  -1.472  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.447   0.396  -1.772  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.759   0.917  -3.113  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.454   0.074  -0.778  1.00  0.00           C  
HETATM   20  C20 UNL     1      -4.735   0.180  -1.027  1.00  0.00           C  
HETATM   21  C21 UNL     1      -5.825  -0.103  -0.129  1.00  0.00           C  
HETATM   22  C22 UNL     1      -7.088   0.082  -0.595  1.00  0.00           C  
HETATM   23  C23 UNL     1      -7.243   0.554  -1.989  1.00  0.00           C  
HETATM   24  C24 UNL     1      -8.190  -0.164   0.334  1.00  0.00           C  
HETATM   25  C25 UNL     1      -9.432   0.001  -0.032  1.00  0.00           C  
HETATM   26  C26 UNL     1     -10.627  -0.182   0.726  1.00  0.00           C  
HETATM   27  C27 UNL     1     -11.792   0.089   0.041  1.00  0.00           C  
HETATM   28  C28 UNL     1     -11.704   0.527  -1.359  1.00  0.00           C  
HETATM   29  C29 UNL     1     -13.102  -0.046   0.676  1.00  0.00           C  
HETATM   30  C30 UNL     1     -13.134   0.507   2.078  1.00  0.00           C  
HETATM   31  O1  UNL     1     -14.039  -0.193   2.857  1.00  0.00           O  
HETATM   32  C31 UNL     1     -11.787   0.468   2.721  1.00  0.00           C  
HETATM   33  C32 UNL     1     -10.873  -0.605   2.096  1.00  0.00           C  
HETATM   34  C33 UNL     1      -9.694  -0.656   3.023  1.00  0.00           C  
HETATM   35  C34 UNL     1     -11.571  -1.967   2.125  1.00  0.00           C  
HETATM   36  C35 UNL     1      10.031  -1.118   2.317  1.00  0.00           C  
HETATM   37  C36 UNL     1       9.085  -0.062   2.907  1.00  0.00           C  
HETATM   38  C37 UNL     1       9.217  -2.353   2.032  1.00  0.00           C  
HETATM   39  C38 UNL     1      11.045  -1.373   3.409  1.00  0.00           C  
HETATM   40  C39 UNL     1      12.349  -0.645   3.185  1.00  0.00           C  
HETATM   41  O2  UNL     1      12.217   0.699   3.427  1.00  0.00           O  
HETATM   42  C40 UNL     1      12.862  -0.890   1.791  1.00  0.00           C  
HETATM   43  H1  UNL     1      11.887   1.125  -0.611  1.00  0.00           H  
HETATM   44  H2  UNL     1      11.932  -0.508  -1.343  1.00  0.00           H  
HETATM   45  H3  UNL     1      13.416   0.157  -0.542  1.00  0.00           H  
HETATM   46  H4  UNL     1      10.070   0.270  -0.926  1.00  0.00           H  
HETATM   47  H5  UNL     1       7.829  -0.622   0.870  1.00  0.00           H  
HETATM   48  H6  UNL     1       9.166   0.275  -2.574  1.00  0.00           H  
HETATM   49  H7  UNL     1       8.296   1.864  -2.353  1.00  0.00           H  
HETATM   50  H8  UNL     1       7.597   0.526  -3.302  1.00  0.00           H  
HETATM   51  H9  UNL     1       5.768  -0.223  -0.114  1.00  0.00           H  
HETATM   52  H10 UNL     1       5.813   1.057  -3.031  1.00  0.00           H  
HETATM   53  H11 UNL     1       3.521   0.237  -1.302  1.00  0.00           H  
HETATM   54  H12 UNL     1       4.715   0.768  -4.883  1.00  0.00           H  
HETATM   55  H13 UNL     1       4.770   2.430  -4.094  1.00  0.00           H  
HETATM   56  H14 UNL     1       3.461   1.989  -5.298  1.00  0.00           H  
HETATM   57  H15 UNL     1       1.577   1.482  -4.321  1.00  0.00           H  
HETATM   58  H16 UNL     1       1.538   0.284  -1.390  1.00  0.00           H  
HETATM   59  H17 UNL     1      -0.480   1.094  -3.425  1.00  0.00           H  
HETATM   60  H18 UNL     1      -0.900  -0.098  -0.503  1.00  0.00           H  
HETATM   61  H19 UNL     1      -3.803   0.788  -3.427  1.00  0.00           H  
HETATM   62  H20 UNL     1      -2.187   0.297  -3.885  1.00  0.00           H  
HETATM   63  H21 UNL     1      -2.480   1.983  -3.245  1.00  0.00           H  
HETATM   64  H22 UNL     1      -3.181  -0.273   0.228  1.00  0.00           H  
HETATM   65  H23 UNL     1      -4.993   0.526  -2.029  1.00  0.00           H  
HETATM   66  H24 UNL     1      -5.652  -0.446   0.864  1.00  0.00           H  
HETATM   67  H25 UNL     1      -6.772  -0.177  -2.709  1.00  0.00           H  
HETATM   68  H26 UNL     1      -8.252   0.687  -2.295  1.00  0.00           H  
HETATM   69  H27 UNL     1      -6.735   1.562  -2.111  1.00  0.00           H  
HETATM   70  H28 UNL     1      -7.954  -0.491   1.323  1.00  0.00           H  
HETATM   71  H29 UNL     1      -9.525   0.313  -1.102  1.00  0.00           H  
HETATM   72  H30 UNL     1     -12.714   0.747  -1.730  1.00  0.00           H  
HETATM   73  H31 UNL     1     -11.259  -0.239  -2.032  1.00  0.00           H  
HETATM   74  H32 UNL     1     -11.108   1.458  -1.492  1.00  0.00           H  
HETATM   75  H33 UNL     1     -13.575  -1.042   0.584  1.00  0.00           H  
HETATM   76  H34 UNL     1     -13.803   0.627   0.088  1.00  0.00           H  
HETATM   77  H35 UNL     1     -13.459   1.591   2.058  1.00  0.00           H  
HETATM   78  H36 UNL     1     -14.797  -0.520   2.350  1.00  0.00           H  
HETATM   79  H37 UNL     1     -11.829   0.229   3.802  1.00  0.00           H  
HETATM   80  H38 UNL     1     -11.232   1.421   2.633  1.00  0.00           H  
HETATM   81  H39 UNL     1      -9.186   0.319   3.015  1.00  0.00           H  
HETATM   82  H40 UNL     1      -9.066  -1.543   2.938  1.00  0.00           H  
HETATM   83  H41 UNL     1     -10.180  -0.710   4.074  1.00  0.00           H  
HETATM   84  H42 UNL     1     -10.984  -2.680   2.784  1.00  0.00           H  
HETATM   85  H43 UNL     1     -12.591  -1.937   2.491  1.00  0.00           H  
HETATM   86  H44 UNL     1     -11.509  -2.381   1.108  1.00  0.00           H  
HETATM   87  H45 UNL     1       8.108  -0.463   3.164  1.00  0.00           H  
HETATM   88  H46 UNL     1       9.509   0.366   3.861  1.00  0.00           H  
HETATM   89  H47 UNL     1       8.976   0.819   2.248  1.00  0.00           H  
HETATM   90  H48 UNL     1       9.704  -3.229   2.573  1.00  0.00           H  
HETATM   91  H49 UNL     1       8.221  -2.284   2.502  1.00  0.00           H  
HETATM   92  H50 UNL     1       9.106  -2.571   0.968  1.00  0.00           H  
HETATM   93  H51 UNL     1      11.179  -2.468   3.488  1.00  0.00           H  
HETATM   94  H52 UNL     1      10.649  -1.041   4.395  1.00  0.00           H  
HETATM   95  H53 UNL     1      13.101  -1.062   3.883  1.00  0.00           H  
HETATM   96  H54 UNL     1      12.724   1.207   2.742  1.00  0.00           H  
HETATM   97  H55 UNL     1      13.785  -0.265   1.661  1.00  0.00           H  
HETATM   98  H56 UNL     1      13.115  -1.970   1.660  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3    3   42
CONECT    3    4   36
CONECT    4    5    5   46
CONECT    5    6   47
CONECT    6    7    8    8
CONECT    7   48   49   50
CONECT    8    9   51
CONECT    9   10   10   52
CONECT   10   11   53
CONECT   11   12   13   13
CONECT   12   54   55   56
CONECT   13   14   57
CONECT   14   15   15   58
CONECT   15   16   59
CONECT   16   17   17   60
CONECT   17   18   19
CONECT   18   61   62   63
CONECT   19   20   20   64
CONECT   20   21   65
CONECT   21   22   22   66
CONECT   22   23   24
CONECT   23   67   68   69
CONECT   24   25   25   70
CONECT   25   26   71
CONECT   26   27   27   33
CONECT   27   28   29
CONECT   28   72   73   74
CONECT   29   30   75   76
CONECT   30   31   32   77
CONECT   31   78
CONECT   32   33   79   80
CONECT   33   34   35
CONECT   34   81   82   83
CONECT   35   84   85   86
CONECT   36   37   38   39
CONECT   37   87   88   89
CONECT   38   90   91   92
CONECT   39   40   93   94
CONECT   40   41   42   95
CONECT   41   96
CONECT   42   97   98
END

HMDB0003112
     RDKit          3D
(3R,3'R,13-cis)-beta,beta-Carotene-3,3'-diol
 98 99  0  0  0  0  0  0  0  0999 V2000
   12.3071    0.1207   -0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8732   -0.4583    0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5588   -0.5951    1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6334   -0.1638   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309   -0.2128    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5218    0.2593   -1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708    0.7565   -2.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2078    0.1865   -1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3524    0.6308   -2.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0342    0.6182   -2.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3199    1.1012   -3.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1414    1.6117   -4.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0304    1.1057   -3.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691    0.6591   -2.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1525    0.6971   -2.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1384    0.2913   -1.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4475    0.3962   -1.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7585    0.9167   -3.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4536    0.0738   -0.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7346    0.1798   -1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8252   -0.1035   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0879    0.0822   -0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2432    0.5544   -1.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1900   -0.1636    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4321    0.0006   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6272   -0.1817    0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7922    0.0893    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7044    0.5269   -1.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1023   -0.0457    0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1335    0.5074    2.0776 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.0390   -0.1934    2.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7866    0.4684    2.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8727   -0.6052    2.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6945   -0.6560    3.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5714   -1.9670    2.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0312   -1.1177    2.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0850   -0.0619    2.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2169   -2.3532    2.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0449   -1.3727    3.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3494   -0.6448    3.1845 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2166    0.6989    3.4266 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8623   -0.8900    1.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8870    1.1250   -0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9322   -0.5084   -1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4160    0.1570   -0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0698    0.2702   -0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8292   -0.6220    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1661    0.2749   -2.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2958    1.8638   -2.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5972    0.5257   -3.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7684   -0.2228   -0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8128    1.0573   -3.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209    0.2366   -1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7149    0.7679   -4.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    2.4305   -4.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4610    1.9889   -5.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5767    1.4825   -4.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381    0.2835   -1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4798    1.0944   -3.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8999   -0.0980   -0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8029    0.7877   -3.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873    0.2966   -3.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796    1.9835   -3.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1807   -0.2726    0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9927    0.5258   -2.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6518   -0.4457    0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7725   -0.1767   -2.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2517    0.6867   -2.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7348    1.5620   -2.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9535   -0.4907    1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5245    0.3133   -1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7137    0.7469   -1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2593   -0.2392   -2.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1079    1.4580   -1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5754   -1.0421    0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8030    0.6266    0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4589    1.5909    2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7972   -0.5204    2.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8288    0.2289    3.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2318    1.4210    2.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1859    0.3189    3.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0665   -1.5431    2.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1801   -0.7098    4.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9836   -2.6797    2.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5914   -1.9372    2.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5087   -2.3806    1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1083   -0.4632    3.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.3660    3.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9765    0.8195    2.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7036   -3.2295    2.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2208   -2.2837    2.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1056   -2.5706    0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1786   -2.4684    3.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6495   -1.0409    4.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1011   -1.0623    3.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7239    1.2069    2.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7853   -0.2652    1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1153   -1.9704    1.6604 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
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 32 33  1  0
 33 34  1  0
 33 35  1  0
  3 36  1  0
 36 37  1  0
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 36 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42  2  1  0
 33 26  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  5 47  1  0
  7 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  9 52  1  0
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 12 54  1  0
 12 55  1  0
 12 56  1  0
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 28 72  1  0
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 29 76  1  0
 30 77  1  6
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 35 86  1  0
 37 87  1  0
 37 88  1  0
 37 89  1  0
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 40 95  1  1
 41 96  1  0
 42 97  1  0
 42 98  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3R,3'r,13-cis)-b,b-Carotene-3,3'-diol	Generator
(3R,3'r,13-cis)-Β,β-carotene-3,3'-diol	Generator
(13Z)-Zeaxanthin	HMDB
(3R,3'r,13-cis)-Zeaxanthin	HMDB
(3R,3’R,13-cis)-zeaxanthin	HMDB
(3R,3’R,13-cis)-β,β-carotene-3,3’-diol	HMDB
13-cis-Zeaxanthin	HMDB
Neozeaxanthin a	HMDB
(3R,3'R,13-cis)-beta,beta-Carotene-3,3'-diol	HMDB

Chemical Formula

C₄₀H₅₆O₂

Average Molecular Weight

568.886

Monoisotopic Molecular Weight

568.428031043

IUPAC Name

(1R)-4-[(1E,3E,5E,7Z,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol

Traditional Name

15Z-β,β-carotene-3R,3R'-diol

CAS Registry Number

60497-65-6

SMILES

C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C

InChI Identifier

InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15-,30-16+,31-19+,32-20+/t35-,36-/m1/s1

InChI Key

JKQXZKUSFCKOGQ-JMNLMPSZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

C40 isoprenoids (tetraterpenes) (LMPR01070289 )

Ontology

Not Available

Blood (HMDB: HMDB0003112)

Tissue substructure

Adipose tissue (HMDB: HMDB0003112)

Cellular substructure

Extracellular (HMDB: HMDB0003112)
Membrane (HMDB: HMDB0003112)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0003112)

Source

Exogenous

Food

Food (HMDB: HMDB0003112)

Fruit

Fruits (HMDB: HMDB0003112)

Tropical fruit

Citrus

Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Pummelo (FooDB: FOOD00055)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)
Persian lime (FooDB: FOOD00543)
Mikan (FooDB: FOOD00932)
Sour orange (FooDB: FOOD00918)
Clementine (FooDB: FOOD00959)

Pome

Berry

Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Redcurrant (FooDB: FOOD00156)
Blackcurrant (FooDB: FOOD00155)
Gooseberry (FooDB: FOOD00157)
Black raspberry (FooDB: FOOD00163)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Sparkleberry (FooDB: FOOD00190)
Lowbush blueberry (FooDB: FOOD00189)
Highbush blueberry (FooDB: FOOD00191)
Bilberry (FooDB: FOOD00193)
American cranberry (FooDB: FOOD00192)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
Cascade huckleberry (FooDB: FOOD00220)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Evergreen huckleberry (FooDB: FOOD00222)
Oval-leaf huckleberry (FooDB: FOOD00221)
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)
Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Black raisin (FooDB: FOOD00968)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Wampee (FooDB: FOOD00980)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)

Other fruit

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

Drupe

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

Vegetable

Cabbage

Vegetables (HMDB: HMDB0003112)
Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Leaf vegetable

Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)

Fruit vegetable

Yellow bell pepper (FooDB: FOOD00878)
Green bell pepper (FooDB: FOOD00877)
Red bell pepper (FooDB: FOOD00880)
Orange bell pepper (FooDB: FOOD00879)
Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Onion-family vegetable

Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)

Mushroom

Aquatic origin

Seaweed

Macroalgae (FooDB: FOOD00910)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Soy sauce (FooDB: FOOD00694)
Miso (FooDB: FOOD00695)
Tofu (FooDB: FOOD00696)
Soy milk (FooDB: FOOD00736)
Soy cream (FooDB: FOOD00784)

Nut

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

Cereal and cereal product

Cereal

Dough

Sourdough (FooDB: FOOD00275)

Cereal product

Pasta (FooDB: FOOD00273)
Bulgur (FooDB: FOOD00741)
Semolina (FooDB: FOOD00745)
Flour (FooDB: FOOD00799)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

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

Bean

Green lentil (FooDB: FOOD00970)

Gourd

Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Cucumber (FooDB: FOOD00065)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Calabash (FooDB: FOOD00318)
Butternut squash (FooDB: FOOD00317)
Chayote (FooDB: FOOD00325)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Yellow zucchini (FooDB: FOOD00876)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Endogenous

Plant

Animal

Animal (HMDB: HMDB0003112)

Microbe

Microbe (HMDB: HMDB0003112)
Pseudomonas aeruginosa (HMDB: HMDB0003112)
Escherichia coli (HMDB: HMDB0003112)
Bacillus subtilis (HMDB: HMDB0003112)
Algibacter sp. AQP096 (HMDB: HMDB0003112)
Aquibacter zeaxanthinifacien (HMDB: HMDB0003112)
Flavobacterium multivorum (HMDB: HMDB0003112)
Formosa (HMDB: HMDB0003112)
Gramella oceani (HMDB: HMDB0003112)
Gramella planctonica (HMDB: HMDB0003112)
Hyunsoonleella jejuensis (HMDB: HMDB0003112)
Kordia aquimaris (HMDB: HMDB0003112)
Mesoflavibacter aestuarii (HMDB: HMDB0003112)
Mesoflavibacter zeaxanthinifaciens (HMDB: HMDB0003112)
Muricauda Aquimarina (HMDB: HMDB0003112)
Muricauda flavescens (HMDB: HMDB0003112)
Muricauda lutaonensis (HMDB: HMDB0003112)
Muricauda olearia (HMDB: HMDB0003112)
Nubsella zeaxanthinifaciens (HMDB: HMDB0003112)
Paracoccus zeaxanthinifaciens (HMDB: HMDB0003112)
Siansivirga zeaxanthinifaciens (HMDB: HMDB0003112)
Sphingomonas jaspsi (HMDB: HMDB0003112)
Sphingomonas natatoria (HMDB: HMDB0003112)
Zeaxanthinibacter enoshimensi (HMDB: HMDB0003112)

Fungi

Yeast

Yeast (HMDB: HMDB0003112)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0003112)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0003112)

Cellular process

Cell signaling (HMDB: HMDB0003112)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0003112)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0003112)

Nutrient

Nutrient (HMDB: HMDB0003112)

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0003112)

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0003112)

Emulsifier (HMDB: HMDB0003112)

Physical Properties

State

Solid

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
Water Solubility	0.00065 g/L	ALOGPS
logP	8.3	ALOGPS
logP	8.35	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	18.91	ChemAxon
pKa (Strongest Basic)	-0.79	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	194.95 m³·mol⁻¹	ChemAxon
Polarizability	71.85 Å³	ChemAxon
Number of Rings	2	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]+	259.097	30932474
DeepCCS	[M-H]-	257.201	30932474
DeepCCS	[M-2H]-	290.9	30932474
DeepCCS	[M+Na]+	264.751	30932474
AllCCS	[M+H]+	259.3	32859911
AllCCS	[M+H-H2O]+	257.7	32859911
AllCCS	[M+NH4]+	260.9	32859911
AllCCS	[M+Na]+	261.3	32859911
AllCCS	[M-H]-	231.2	32859911
AllCCS	[M+Na-2H]-	234.9	32859911
AllCCS	[M+HCOO]-	239.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3R,3'R,13-cis)-beta,beta-Carotene-3,3'-diol	C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C	6200.6	Standard polar	33892256
(3R,3'R,13-cis)-beta,beta-Carotene-3,3'-diol	C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C	4801.7	Standard non polar	33892256
(3R,3'R,13-cis)-beta,beta-Carotene-3,3'-diol	C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C	4417.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3R,3'R,13-cis)-beta,beta-Carotene-3,3'-diol,1TMS,isomer #1	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](O[Si](C)(C)C)CC2(C)C)C(C)(C)C[C@H](O)C1	4759.2	Semi standard non polar	33892256
(3R,3'R,13-cis)-beta,beta-Carotene-3,3'-diol,1TMS,isomer #2	CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](O[Si](C)(C)C)CC2(C)C)C(C)(C)C[C@H](O)C1	4759.2	Semi standard non polar	33892256
(3R,3'R,13-cis)-beta,beta-Carotene-3,3'-diol,2TMS,isomer #1	CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](O[Si](C)(C)C)CC2(C)C)C(C)(C)C[C@H](O[Si](C)(C)C)C1	4696.7	Semi standard non polar	33892256
(3R,3'R,13-cis)-beta,beta-Carotene-3,3'-diol,1TBDMS,isomer #1	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](O[Si](C)(C)C(C)(C)C)CC2(C)C)C(C)(C)C[C@H](O)C1	4957.1	Semi standard non polar	33892256
(3R,3'R,13-cis)-beta,beta-Carotene-3,3'-diol,1TBDMS,isomer #2	CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](O[Si](C)(C)C(C)(C)C)CC2(C)C)C(C)(C)C[C@H](O)C1	4957.1	Semi standard non polar	33892256
(3R,3'R,13-cis)-beta,beta-Carotene-3,3'-diol,2TBDMS,isomer #1	CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](O[Si](C)(C)C(C)(C)C)CC2(C)C)C(C)(C)C[C@H](O[Si](C)(C)C(C)(C)C)C1	5117.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (3R,3'R,13-cis)-beta,beta-Carotene-3,3'-diol GC-MS ("(3R,3'R,13-cis)-beta,beta-Carotene-3,3'-diol,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3R,3'R,13-cis)-beta,beta-Carotene-3,3'-diol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3R,3'R,13-cis)-beta,beta-Carotene-3,3'-diol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3R,3'R,13-cis)-beta,beta-Carotene-3,3'-diol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3R,3'R,13-cis)-beta,beta-Carotene-3,3'-diol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3R,3'R,13-cis)-beta,beta-Carotene-3,3'-diol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3R,3'R,13-cis)-beta,beta-Carotene-3,3'-diol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	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 - (3R,3'R,13-cis)-beta,beta-Carotene-3,3'-diol 10V, Negative-QTOF	splash10-014i-0001090000-762864ffd0f72009c688	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3R,3'R,13-cis)-beta,beta-Carotene-3,3'-diol 20V, Negative-QTOF	splash10-014i-0104290000-79f130816293d1629a5c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3R,3'R,13-cis)-beta,beta-Carotene-3,3'-diol 40V, Negative-QTOF	splash10-003b-0229210000-8aa487c6a883739666a2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3R,3'R,13-cis)-beta,beta-Carotene-3,3'-diol 10V, Positive-QTOF	splash10-014i-0132890000-50be05fa861115532d66	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3R,3'R,13-cis)-beta,beta-Carotene-3,3'-diol 20V, Positive-QTOF	splash10-0ue9-0215950000-140f155070c122eab02c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3R,3'R,13-cis)-beta,beta-Carotene-3,3'-diol 40V, Positive-QTOF	splash10-0v00-0039600000-2725b4335e7d4d6e49c2	2021-09-22	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10380672

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21764392

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Khachik F, Beecher GR, Goli MB, Lusby WR, Smith JC Jr: Separation and identification of carotenoids and their oxidation products in the extracts of human plasma. Anal Chem. 1992 Sep 15;64(18):2111-22. [PubMed:1416048 ]
Fraser PD, Bramley PM: The biosynthesis and nutritional uses of carotenoids. Prog Lipid Res. 2004 May;43(3):228-65. [PubMed:15003396 ]

Showing metabocard for (3R,3'R,13-cis)-beta,beta-Carotene-3,3'-diol (HMDB0003112)

MOL for HMDB0003112 ((3R,3'R,13-cis)-beta,beta-Carotene-3,3'-diol)

3D MOL for HMDB0003112 ((3R,3'R,13-cis)-beta,beta-Carotene-3,3'-diol)

3D SDF for HMDB0003112 ((3R,3'R,13-cis)-beta,beta-Carotene-3,3'-diol)

3D-SDF for HMDB0003112 ((3R,3'R,13-cis)-beta,beta-Carotene-3,3'-diol)

PDB for HMDB0003112 ((3R,3'R,13-cis)-beta,beta-Carotene-3,3'-diol)

3D PDB for HMDB0003112 ((3R,3'R,13-cis)-beta,beta-Carotene-3,3'-diol)

SMILES for HMDB0003112 ((3R,3'R,13-cis)-beta,beta-Carotene-3,3'-diol)

INCHI for HMDB0003112 ((3R,3'R,13-cis)-beta,beta-Carotene-3,3'-diol)

Structure for HMDB0003112 ((3R,3'R,13-cis)-beta,beta-Carotene-3,3'-diol)

3D Structure for HMDB0003112 ((3R,3'R,13-cis)-beta,beta-Carotene-3,3'-diol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra