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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:42:23 UTC

Update Date

2022-03-07 02:56:29 UTC

HMDB ID

HMDB0040162

Secondary Accession Numbers

HMDB40162

Metabolite Identification

Common Name

(3S,3'S)-beta,beta-Carotene-3,3'-diol

Description

(3S,3'S)-beta,beta-Carotene-3,3'-diol is isolated from various fishes, including channel catfish, Paratya compressa compressa (shrimp), and Theragra chalcogramma (pollack) (Dictionary of Food Compounds). Zeaxanthin is one of the two primary xanthophyll carotenoids contained within the retina of the eye. Within the central macula, zeaxanthin is the dominant component, whereas in the peripheral retina, lutein predominates. The principal natural form of zeaxanthin is (3R,3'R)-zeaxanthin. As a food additive, zeaxanthin is a food dye with E number E161h (Wikipedia).

Structure

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


  Mrv1652307201900062D          

 42 43  0  0  0  0            999 V2000
 9993.907910000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6221 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.338210000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0524 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.766510000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4807 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.194910000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9091 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.623310000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3372 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.051010000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7648 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.480610000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.1944 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.908210000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10008.195010001.0163    0.0000 C   0  0  1  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 26  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  7 25  1  0  0  0  0
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 40 19  1  0  0  0  0
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 42 22  1  6  0  0  0
 38 21  1  0  0  0  0
M  END

HMDB0040162
     RDKit          3D
(3S,3'S)-beta,beta-Carotene-3,3'-diol
 98 99  0  0  0  0  0  0  0  0999 V2000
   12.5234    2.2013    1.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7025    1.0663    0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6432    2.0590    1.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3424    0.2678    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9855    0.6472    0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872    1.7572    1.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954   -0.0181   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307201900062D          

 42 43  0  0  0  0            999 V2000
 9993.907910000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6221 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.338210000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0524 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.766510000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9998.194910000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10001.051010000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9998.194910001.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.338210001.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.959710000.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9993.1941 9999.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.480510001.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.766010001.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.766010000.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.4805 9999.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.195010000.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040162

> <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-/m0/s1

> <INCHI_KEY>
JKQXZKUSFCKOGQ-ANDPMPNWSA-N

> <FORMULA>
C40H56O2

> <MOLECULAR_WEIGHT>
568.8714

> <EXACT_MASS>
568.428031036

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
73.75614280808408

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-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>
194.9508

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.49e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040162
     RDKit          3D
(3S,3'S)-beta,beta-Carotene-3,3'-diol
 98 99  0  0  0  0  0  0  0  0999 V2000
   12.5234    2.2013    1.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7025    1.0663    0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6404    0.4522    0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3200    0.9384    0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1785    0.4403    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8521    0.9460    0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6432    2.0590    1.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7714    0.3550    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4448    0.8205    0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3424    0.2678    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9855    0.6472    0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872    1.7572    1.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954   -0.0181   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6158    0.3329    0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4020   -0.3492   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7603    0.0156   -0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7979   -0.6001   -0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6212   -1.7288   -1.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1777   -0.1576   -0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2448   -0.7650   -0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5615   -0.2771   -0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7108   -0.7807   -0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7456   -1.9217   -1.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9882   -0.1894   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1126   -0.7160   -0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4300   -0.2607   -0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4447   -0.9790   -0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1169   -2.1023   -1.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8387   -0.6028   -0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1318   -0.3245    0.7780 C   0  0  2  0  0  0  0  0  0  0  0  0
  -15.2136    0.5467    0.8401 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9395    0.1892    1.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8989    0.7879    0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5531    1.9372   -0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8975    1.4230    1.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7453   -0.6833   -0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930   -0.3358   -2.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1230   -1.9386   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1775   -1.0232   -1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0312   -0.8547    0.2192 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2898   -1.3881    0.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0973    0.6651    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9669    3.0358    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4617    2.5420    2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9077    1.7970    2.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2436    1.7770    1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2351   -0.3998   -0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5247    2.4919    2.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0179    2.8184    1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9756    1.7263    2.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8955   -0.4721   -0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3424    1.6474    1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5055   -0.5740   -0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291    1.3635    2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372    2.0839    1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657    2.6181    0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1892   -0.8352   -0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3630    1.1344    0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -1.1434   -1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9524    0.8401    0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3530   -1.5421   -2.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9438   -2.6905   -1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475   -1.7911   -2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3322    0.6732    0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0755   -1.5970   -1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6389    0.5758    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3753   -1.7290   -2.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7561   -2.1922   -2.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1450   -2.8499   -1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9359    0.6547    0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9964   -1.5956   -1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0537   -2.5497   -2.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5257   -1.7682   -2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5505   -2.8793   -1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4557   -1.5128   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2368    0.1814   -1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8614   -0.2712   -2.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
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 25 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  1
 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                                 20-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUL-19         0                                  
HETATM    1  C   UNK     0    8655.2958667.024   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8656.6288666.253   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8657.9658667.024   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8659.2988666.253   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8660.6318667.024   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8661.9648666.253   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8663.2978667.024   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8664.6308666.253   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8665.9638667.024   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8667.2968666.253   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8668.6298667.024   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8669.9618666.253   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8671.2978667.024   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8672.6308666.253   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8673.9628667.024   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8675.2948666.253   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8676.6278667.024   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8677.9638666.253   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8681.6028665.058   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8679.6428665.077   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8677.9638669.331   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0    8683.2968669.331   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0    8675.2948664.714   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8669.9618664.714   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8663.2978668.565   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8657.9658668.565   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8651.6588668.222   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8653.6188668.206   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8655.2958663.946   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0    8649.9628663.946   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0    8652.6298667.024   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8651.2958666.254   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8651.2958664.714   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8652.6298663.944   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    8653.9628664.714   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8653.9628666.254   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    8680.6308669.334   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    8679.2978668.564   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    8679.2978667.024   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0    8680.6308666.254   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0    8681.9648667.024   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0    8681.9648668.564   0.000  0.00  0.00           C+0
CONECT    1    2   36                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   25                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   24                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   39                                                       
CONECT   19   40                                                            
CONECT   20   40                                                            
CONECT   21   38                                                            
CONECT   22   42                                                            
CONECT   23   16                                                            
CONECT   24   12                                                            
CONECT   25    7                                                            
CONECT   26    3                                                            
CONECT   27   31                                                            
CONECT   28   31                                                            
CONECT   29   35                                                            
CONECT   30   33                                                            
CONECT   31   32   36   27   28                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   30                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   29                                                  
CONECT   36   31   35    1                                                  
CONECT   37   38   42                                                       
CONECT   38   37   39   21                                                  
CONECT   39   38   40   18                                                  
CONECT   40   39   41   19   20                                             
CONECT   41   40   42                                                       
CONECT   42   37   41   22                                                  
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

COMPND    HMDB0040162
HETATM    1  C1  UNL     1      12.523   2.201   1.710  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.702   1.066   0.767  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.640   0.452   0.256  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.320   0.938   0.661  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.179   0.440   0.250  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.852   0.946   0.669  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.643   2.059   1.596  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.771   0.355   0.181  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.445   0.821   0.566  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.342   0.268   0.111  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.985   0.647   0.424  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.687   1.757   1.347  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.995  -0.018  -0.125  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.616   0.333   0.164  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.402  -0.349  -0.395  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.760   0.016  -0.096  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.798  -0.600  -0.600  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.621  -1.729  -1.525  1.00  0.00           C  
HETATM   19  C19 UNL     1      -4.178  -0.158  -0.244  1.00  0.00           C  
HETATM   20  C20 UNL     1      -5.245  -0.765  -0.733  1.00  0.00           C  
HETATM   21  C21 UNL     1      -6.562  -0.277  -0.342  1.00  0.00           C  
HETATM   22  C22 UNL     1      -7.711  -0.781  -0.747  1.00  0.00           C  
HETATM   23  C23 UNL     1      -7.746  -1.922  -1.663  1.00  0.00           C  
HETATM   24  C24 UNL     1      -8.988  -0.189  -0.281  1.00  0.00           C  
HETATM   25  C25 UNL     1     -10.113  -0.716  -0.699  1.00  0.00           C  
HETATM   26  C26 UNL     1     -11.430  -0.261  -0.339  1.00  0.00           C  
HETATM   27  C27 UNL     1     -12.445  -0.979  -0.932  1.00  0.00           C  
HETATM   28  C28 UNL     1     -12.117  -2.102  -1.841  1.00  0.00           C  
HETATM   29  C29 UNL     1     -13.839  -0.603  -0.677  1.00  0.00           C  
HETATM   30  C30 UNL     1     -14.132  -0.325   0.778  1.00  0.00           C  
HETATM   31  O1  UNL     1     -15.214   0.547   0.840  1.00  0.00           O  
HETATM   32  C31 UNL     1     -12.939   0.189   1.501  1.00  0.00           C  
HETATM   33  C32 UNL     1     -11.899   0.788   0.524  1.00  0.00           C  
HETATM   34  C33 UNL     1     -12.553   1.937  -0.247  1.00  0.00           C  
HETATM   35  C34 UNL     1     -10.898   1.423   1.436  1.00  0.00           C  
HETATM   36  C35 UNL     1      11.745  -0.683  -0.695  1.00  0.00           C  
HETATM   37  C36 UNL     1      11.093  -0.336  -2.035  1.00  0.00           C  
HETATM   38  C37 UNL     1      11.123  -1.939  -0.087  1.00  0.00           C  
HETATM   39  C38 UNL     1      13.178  -1.023  -1.013  1.00  0.00           C  
HETATM   40  C39 UNL     1      14.031  -0.855   0.219  1.00  0.00           C  
HETATM   41  O2  UNL     1      15.290  -1.388   0.070  1.00  0.00           O  
HETATM   42  C40 UNL     1      14.097   0.665   0.445  1.00  0.00           C  
HETATM   43  H1  UNL     1      11.967   3.036   1.198  1.00  0.00           H  
HETATM   44  H2  UNL     1      13.462   2.542   2.148  1.00  0.00           H  
HETATM   45  H3  UNL     1      11.908   1.797   2.562  1.00  0.00           H  
HETATM   46  H4  UNL     1      10.244   1.777   1.353  1.00  0.00           H  
HETATM   47  H5  UNL     1       9.235  -0.400  -0.440  1.00  0.00           H  
HETATM   48  H6  UNL     1       8.525   2.492   2.057  1.00  0.00           H  
HETATM   49  H7  UNL     1       7.018   2.818   1.055  1.00  0.00           H  
HETATM   50  H8  UNL     1       6.976   1.726   2.448  1.00  0.00           H  
HETATM   51  H9  UNL     1       6.896  -0.472  -0.503  1.00  0.00           H  
HETATM   52  H10 UNL     1       5.342   1.647   1.245  1.00  0.00           H  
HETATM   53  H11 UNL     1       4.505  -0.574  -0.583  1.00  0.00           H  
HETATM   54  H12 UNL     1       1.929   1.363   2.075  1.00  0.00           H  
HETATM   55  H13 UNL     1       3.537   2.084   1.969  1.00  0.00           H  
HETATM   56  H14 UNL     1       2.266   2.618   0.772  1.00  0.00           H  
HETATM   57  H15 UNL     1       2.189  -0.835  -0.798  1.00  0.00           H  
HETATM   58  H16 UNL     1       0.363   1.134   0.819  1.00  0.00           H  
HETATM   59  H17 UNL     1      -0.098  -1.143  -1.040  1.00  0.00           H  
HETATM   60  H18 UNL     1      -1.952   0.840   0.578  1.00  0.00           H  
HETATM   61  H19 UNL     1      -3.353  -1.542  -2.374  1.00  0.00           H  
HETATM   62  H20 UNL     1      -2.944  -2.690  -1.080  1.00  0.00           H  
HETATM   63  H21 UNL     1      -1.648  -1.791  -2.004  1.00  0.00           H  
HETATM   64  H22 UNL     1      -4.332   0.673   0.424  1.00  0.00           H  
HETATM   65  H23 UNL     1      -5.076  -1.597  -1.392  1.00  0.00           H  
HETATM   66  H24 UNL     1      -6.639   0.576   0.343  1.00  0.00           H  
HETATM   67  H25 UNL     1      -8.375  -1.729  -2.569  1.00  0.00           H  
HETATM   68  H26 UNL     1      -6.756  -2.192  -2.057  1.00  0.00           H  
HETATM   69  H27 UNL     1      -8.145  -2.850  -1.183  1.00  0.00           H  
HETATM   70  H28 UNL     1      -8.936   0.655   0.368  1.00  0.00           H  
HETATM   71  H29 UNL     1      -9.996  -1.596  -1.390  1.00  0.00           H  
HETATM   72  H30 UNL     1     -13.054  -2.550  -2.272  1.00  0.00           H  
HETATM   73  H31 UNL     1     -11.526  -1.768  -2.694  1.00  0.00           H  
HETATM   74  H32 UNL     1     -11.551  -2.879  -1.289  1.00  0.00           H  
HETATM   75  H33 UNL     1     -14.456  -1.513  -0.927  1.00  0.00           H  
HETATM   76  H34 UNL     1     -14.237   0.181  -1.352  1.00  0.00           H  
HETATM   77  H35 UNL     1     -14.465  -1.257   1.303  1.00  0.00           H  
HETATM   78  H36 UNL     1     -15.536   0.540   1.784  1.00  0.00           H  
HETATM   79  H37 UNL     1     -12.413  -0.571   2.105  1.00  0.00           H  
HETATM   80  H38 UNL     1     -13.207   1.018   2.183  1.00  0.00           H  
HETATM   81  H39 UNL     1     -13.580   2.047   0.125  1.00  0.00           H  
HETATM   82  H40 UNL     1     -12.464   1.777  -1.341  1.00  0.00           H  
HETATM   83  H41 UNL     1     -12.034   2.894  -0.048  1.00  0.00           H  
HETATM   84  H42 UNL     1     -10.336   0.738   2.081  1.00  0.00           H  
HETATM   85  H43 UNL     1     -10.346   2.252   0.974  1.00  0.00           H  
HETATM   86  H44 UNL     1     -11.520   2.007   2.243  1.00  0.00           H  
HETATM   87  H45 UNL     1      10.399  -1.125  -2.386  1.00  0.00           H  
HETATM   88  H46 UNL     1      11.861  -0.271  -2.862  1.00  0.00           H  
HETATM   89  H47 UNL     1      10.646   0.686  -2.025  1.00  0.00           H  
HETATM   90  H48 UNL     1      10.680  -1.742   0.911  1.00  0.00           H  
HETATM   91  H49 UNL     1      11.906  -2.728   0.115  1.00  0.00           H  
HETATM   92  H50 UNL     1      10.425  -2.443  -0.794  1.00  0.00           H  
HETATM   93  H51 UNL     1      13.205  -2.119  -1.274  1.00  0.00           H  
HETATM   94  H52 UNL     1      13.580  -0.414  -1.850  1.00  0.00           H  
HETATM   95  H53 UNL     1      13.485  -1.262   1.108  1.00  0.00           H  
HETATM   96  H54 UNL     1      15.575  -1.719   0.976  1.00  0.00           H  
HETATM   97  H55 UNL     1      14.780   0.894   1.280  1.00  0.00           H  
HETATM   98  H56 UNL     1      14.397   1.106  -0.513  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

HMDB0040162
     RDKit          3D
(3S,3'S)-beta,beta-Carotene-3,3'-diol
 98 99  0  0  0  0  0  0  0  0999 V2000
   12.5234    2.2013    1.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7025    1.0663    0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6404    0.4522    0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3200    0.9384    0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1785    0.4403    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8521    0.9460    0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6432    2.0590    1.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7714    0.3550    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4448    0.8205    0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3424    0.2678    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9855    0.6472    0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872    1.7572    1.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954   -0.0181   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6158    0.3329    0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4020   -0.3492   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7603    0.0156   -0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7979   -0.6001   -0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6212   -1.7288   -1.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1777   -0.1576   -0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2448   -0.7650   -0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5615   -0.2771   -0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7108   -0.7807   -0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7456   -1.9217   -1.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9882   -0.1894   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1126   -0.7160   -0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4300   -0.2607   -0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4447   -0.9790   -0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1169   -2.1023   -1.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8387   -0.6028   -0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1318   -0.3245    0.7780 C   0  0  2  0  0  0  0  0  0  0  0  0
  -15.2136    0.5467    0.8401 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9395    0.1892    1.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8989    0.7879    0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5531    1.9372   -0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8975    1.4230    1.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7453   -0.6833   -0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930   -0.3358   -2.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1230   -1.9386   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1775   -1.0232   -1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0312   -0.8547    0.2192 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2898   -1.3881    0.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0973    0.6651    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9669    3.0358    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4617    2.5420    2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9077    1.7970    2.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2436    1.7770    1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2351   -0.3998   -0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5247    2.4919    2.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0179    2.8184    1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9756    1.7263    2.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8955   -0.4721   -0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3424    1.6474    1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5055   -0.5740   -0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291    1.3635    2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372    2.0839    1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657    2.6181    0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1892   -0.8352   -0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3630    1.1344    0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3322    0.6732    0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.0537   -2.5497   -2.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5257   -1.7682   -2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5505   -2.8793   -1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4557   -1.5128   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2368    0.1814   -1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4652   -1.2571    1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5361    0.5402    1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.2070    1.0181    2.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5799    2.0470    0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4639    1.7775   -1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0336    2.8937   -0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3365    0.7378    2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3455    2.2516    0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5195    2.0074    2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3989   -1.1253   -2.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8614   -0.2712   -2.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6462    0.6858   -2.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6800   -1.7416    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9062   -2.7280    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4250   -2.4428   -0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2053   -2.1188   -1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5800   -0.4140   -1.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4850   -1.2619    1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5749   -1.7186    0.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7804    0.8944    1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3967    1.1059   -0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3S,3's)-b,b-Carotene-3,3'-diol	Generator
(3S,3's)-Β,β-carotene-3,3'-diol	Generator
(3S,3's)-Zeaxanthin	HMDB
(3S,3'S)-Zeaxanthin	HMDB
(3S,3'S)-beta,beta-Carotene-3,3'-diol	HMDB
(3S,3'S,all-E)-Zeaxanthin	HMDB
(3S,3’S)-Zeaxanthin	HMDB
(3S,3’S)-β,β-Carotene-3,3’-diol	HMDB
(3S,3’S,all-E)-Zeaxanthin	HMDB

Chemical Formula

C₄₀H₅₆O₂

Average Molecular Weight

568.8714

Monoisotopic Molecular Weight

568.428031036

IUPAC Name

(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-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

(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-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

CAS Registry Number

72002-36-9

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-/m0/s1

InChI Key

JKQXZKUSFCKOGQ-ANDPMPNWSA-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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040162)
Membrane (HMDB: HMDB0040162)

Channel catfish (FooDB: FOOD00324)
Fishes (FooDB: FOOD00865)

Crustacean

Crustaceans (FooDB: FOOD00862)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	209 - 209.5 °C	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	73.76 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]+	262.531	30932474
DeepCCS	[M-H]-	260.635	30932474
DeepCCS	[M-2H]-	294.053	30932474
DeepCCS	[M+Na]+	268.167	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
(3S,3'S)-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
(3S,3'S)-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
(3S,3'S)-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
(3S,3'S)-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
(3S,3'S)-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
(3S,3'S)-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
(3S,3'S)-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 - (3S,3'S)-beta,beta-Carotene-3,3'-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-1000090000-5a745596c3e750ed2edf	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,3'S)-beta,beta-Carotene-3,3'-diol GC-MS (1 TMS) - 70eV, Positive	splash10-004i-3000049000-45b1b78e4b208f89e457	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,3'S)-beta,beta-Carotene-3,3'-diol GC-MS ("(3S,3'S)-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 - (3S,3'S)-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 - (3S,3'S)-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 - (3S,3'S)-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 - (3S,3'S)-beta,beta-Carotene-3,3'-diol 10V, Positive-QTOF	splash10-0gb9-0211190000-6cb18e6d42002a2d6718	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,3'S)-beta,beta-Carotene-3,3'-diol 20V, Positive-QTOF	splash10-0002-0928330000-e7a615b9bbf109db7c31	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,3'S)-beta,beta-Carotene-3,3'-diol 40V, Positive-QTOF	splash10-00kb-2349220000-b00e41420925c8709737	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,3'S)-beta,beta-Carotene-3,3'-diol 10V, Negative-QTOF	splash10-014i-0000090000-cbb0d37d0ab268305e5e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,3'S)-beta,beta-Carotene-3,3'-diol 20V, Negative-QTOF	splash10-014i-0000090000-c36bec0a178ebda0a233	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,3'S)-beta,beta-Carotene-3,3'-diol 40V, Negative-QTOF	splash10-0uxr-0353390000-369de129def79fa1c692	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,3'S)-beta,beta-Carotene-3,3'-diol 10V, Negative-QTOF	splash10-014i-0001090000-762864ffd0f72009c688	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,3'S)-beta,beta-Carotene-3,3'-diol 20V, Negative-QTOF	splash10-014i-0104290000-79f130816293d1629a5c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,3'S)-beta,beta-Carotene-3,3'-diol 40V, Negative-QTOF	splash10-003b-0229210000-8aa487c6a883739666a2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,3'S)-beta,beta-Carotene-3,3'-diol 10V, Positive-QTOF	splash10-014i-0132890000-50be05fa861115532d66	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,3'S)-beta,beta-Carotene-3,3'-diol 20V, Positive-QTOF	splash10-0ue9-0215950000-140f155070c122eab02c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,3'S)-beta,beta-Carotene-3,3'-diol 40V, Positive-QTOF	splash10-0v00-0039600000-2725b4335e7d4d6e49c2	2021-09-24	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

FDB019870

KNApSAcK ID

C00023219

Chemspider ID

10398364

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21772452

PDB ID

C7Z

ChEBI ID

176102

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

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

Showing metabocard for (3S,3'S)-beta,beta-Carotene-3,3'-diol (HMDB0040162)

MOL for HMDB0040162 ((3S,3'S)-beta,beta-Carotene-3,3'-diol)

3D MOL for HMDB0040162 ((3S,3'S)-beta,beta-Carotene-3,3'-diol)

3D SDF for HMDB0040162 ((3S,3'S)-beta,beta-Carotene-3,3'-diol)

3D-SDF for HMDB0040162 ((3S,3'S)-beta,beta-Carotene-3,3'-diol)

PDB for HMDB0040162 ((3S,3'S)-beta,beta-Carotene-3,3'-diol)

3D PDB for HMDB0040162 ((3S,3'S)-beta,beta-Carotene-3,3'-diol)

SMILES for HMDB0040162 ((3S,3'S)-beta,beta-Carotene-3,3'-diol)

INCHI for HMDB0040162 ((3S,3'S)-beta,beta-Carotene-3,3'-diol)

Structure for HMDB0040162 ((3S,3'S)-beta,beta-Carotene-3,3'-diol)

3D Structure for HMDB0040162 ((3S,3'S)-beta,beta-Carotene-3,3'-diol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra