NP-MRD: Showing NP-Card for (3S,3'S,5R,5'R,6R,6'R)-5,5',6,6'-Tetrahydro-3,3',5,5',6,6'-hexahydroxy-beta,beta-carotene (NP0065731)

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Record Information

Version

2.0

Created at

2022-04-28 09:55:51 UTC

Updated at

2022-04-28 09:55:51 UTC

NP-MRD ID

NP0065731

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3S,3'S,5R,5'R,6R,6'R)-5,5',6,6'-Tetrahydro-3,3',5,5',6,6'-hexahydroxy-beta,beta-carotene

Description

(1S,2R,4S)-2,6,6-trimethyl-1-[(1E,3E,5E,7E,9Z,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohexane-1,2,4-triol 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. (3S,3'S,5R,5'R,6R,6'R)-5,5',6,6'-Tetrahydro-3,3',5,5',6,6'-hexahydroxy-beta,beta-carotene is found in Mactra chinensis . Based on a literature review very few articles have been published on (1S,2R,4S)-2,6,6-trimethyl-1-[(1E,3E,5E,7E,9Z,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohexane-1,2,4-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282211552D          

 46 47  0  0  1  0            999 V2000
   -3.3060  -10.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3060  -11.4235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0205  -11.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7350  -11.4235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7350  -10.5985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0205  -10.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4078   -9.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6332   -9.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5595  -10.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9966  -11.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8211  -11.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2583  -11.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0828  -11.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7817  -13.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.1930  -18.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2084  -10.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1721   -9.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1721  -12.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5595  -11.4523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915  -11.8360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
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  6  8  1  0  0  0  0
  5  9  1  1  0  0  0
  9 10  2  0  0  0  0
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 32 33  1  6  0  0  0
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 15 41  1  0  0  0  0
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  5 43  1  6  0  0  0
  4 44  1  6  0  0  0
  4 45  1  1  0  0  0
  2 46  1  6  0  0  0
M  END

     RDKit          3D

106107  0  0  0  0  0  0  0  0999 V2000
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    7.0831    0.0324    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8148   -0.4949    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7626    0.2064    0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8637    0.7929    1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8133    1.4906    1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.3830   -1.7537   -0.8074 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.4563   -1.8647    0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.7913   -1.7157   -1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.2783    0.4184   -2.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
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 41 42  1  0
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 43 44  1  0
 44 45  1  0
 44 46  1  6
  6  8  2  0
  8  9  1  0
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 12 14  1  0
 14 15  2  0
 15 16  1  0
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 19 20  2  0
 20 21  1  0
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 23 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
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 44 35  1  0
 30 21  1  0
  7 53  1  0
  7 54  1  0
  7 55  1  0
  5 52  1  0
  4 51  1  0
  3 50  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
 33 88  1  0
 34 89  1  0
 36 90  1  0
 38 91  1  0
 38 92  1  0
 38 93  1  0
 39 94  1  0
 39 95  1  0
 39 96  1  0
 40 97  1  0
 40 98  1  0
 41 99  1  6
 42100  1  0
 43101  1  0
 43102  1  0
 45103  1  0
 45104  1  0
 45105  1  0
 46106  1  0
  8 56  1  0
  9 57  1  0
 10 58  1  0
 11 59  1  0
 13 60  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  0
 15 64  1  0
 16 65  1  0
 18 66  1  0
 18 67  1  0
 18 68  1  0
 19 69  1  0
 20 70  1  0
 22 71  1  0
 24 72  1  0
 24 73  1  0
 24 74  1  0
 25 75  1  0
 25 76  1  0
 25 77  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  1
 28 81  1  0
 29 82  1  0
 29 83  1  0
 31 84  1  0
 31 85  1  0
 31 86  1  0
 32 87  1  0
M  END


  Mrv1652304282211552D          

 46 47  0  0  1  0            999 V2000
   -3.3060  -10.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3060  -11.4235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0205  -11.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7350  -11.4235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7350  -10.5985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0205  -10.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4078   -9.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6332   -9.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5595  -10.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9966  -11.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8211  -11.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2583  -11.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0828  -11.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5200  -12.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3445  -12.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7817  -13.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6062  -13.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0434  -13.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6560  -14.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0932  -15.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7059  -16.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1431  -16.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7558  -17.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1930  -18.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8057  -18.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2428  -19.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8555  -20.3935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2424  -20.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4140  -21.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1986  -22.0074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.8117  -21.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6401  -20.6484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.4406  -20.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9223  -19.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3701  -22.8144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6693  -20.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4300  -21.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2054  -19.8855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0175  -18.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9177  -15.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7318  -11.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2084  -10.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1721   -9.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1721  -12.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5595  -11.4523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915  -11.8360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  1  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  1  0  0  0
 30 35  1  6  0  0  0
 28 36  1  0  0  0  0
 28 37  1  0  0  0  0
 27 38  1  1  0  0  0
 24 39  1  0  0  0  0
 20 40  1  0  0  0  0
 15 41  1  0  0  0  0
 11 42  1  0  0  0  0
  5 43  1  6  0  0  0
  4 44  1  6  0  0  0
  4 45  1  1  0  0  0
  2 46  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0065731

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\[C@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O)=C/C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C40H60O6/c1-29(17-13-19-31(3)21-23-39(45)35(5,6)25-33(41)27-37(39,9)43)15-11-12-16-30(2)18-14-20-32(4)22-24-40(46)36(7,8)26-34(42)28-38(40,10)44/h11-24,33-34,41-46H,25-28H2,1-10H3/b12-11-,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40+/m0/s1

> <INCHI_KEY>
QOXCNWZDKKXAOL-QBVSCLSYSA-N

> <FORMULA>
C40H60O6

> <MOLECULAR_WEIGHT>
636.914

> <EXACT_MASS>
636.438989652

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
76.43968210066308

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S)-2,6,6-trimethyl-1-[(1E,3E,5E,7E,9Z,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1S,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohexane-1,2,4-triol

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
4.9340539660000005

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.183889277267422

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.605374814143289

> <JCHEM_PKA_STRONGEST_BASIC>
-2.737440620218127

> <JCHEM_POLAR_SURFACE_AREA>
121.38000000000001

> <JCHEM_REFRACTIVITY>
199.34720000000019

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S)-2,6,6-trimethyl-1-[(1E,3E,5E,7E,9Z,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1S,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohexane-1,2,4-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -6.171 -19.784   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.171 -21.324   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.505 -22.094   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.839 -21.324   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.839 -19.784   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.505 -19.014   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.228 -17.654   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.782 -17.654   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.378 -19.730   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -11.194 -21.036   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.733 -20.982   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.549 -22.288   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -15.088 -22.235   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -15.904 -23.541   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -17.443 -23.487   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -18.259 -24.793   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -19.798 -24.739   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -20.614 -26.045   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -19.891 -27.405   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -20.707 -28.711   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -19.984 -30.071   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -20.800 -31.377   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -20.077 -32.736   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -20.894 -34.042   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -20.171 -35.402   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -20.987 -36.708   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -20.264 -38.068   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -19.119 -39.098   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -19.439 -40.605   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -20.904 -41.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -22.048 -40.050   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -21.728 -38.544   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -23.223 -38.171   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -22.255 -37.097   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0     -21.224 -42.587   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -18.049 -37.990   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -17.603 -39.366   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -19.050 -37.120   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -22.433 -33.989   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -22.246 -28.657   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -18.166 -22.127   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -13.456 -19.623   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -9.655 -18.478   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -9.655 -22.630   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -10.378 -21.378   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -4.838 -22.094   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   46                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   44   45                                             
CONECT    5    4    6    9   43                                             
CONECT    6    5    1    7    8                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   42                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   41                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   40                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   39                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   32   38                                             
CONECT   28   27   29   36   37                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   27   33   34                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   30                                                            
CONECT   36   28                                                            
CONECT   37   28                                                            
CONECT   38   27                                                            
CONECT   39   24                                                            
CONECT   40   20                                                            
CONECT   41   15                                                            
CONECT   42   11                                                            
CONECT   43    5                                                            
CONECT   44    4                                                            
CONECT   45    4                                                            
CONECT   46    2                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₆₀O₆

Average Mass

636.9140 Da

Monoisotopic Mass

636.43899 Da

IUPAC Name

(1R,2R,4S)-2,6,6-trimethyl-1-[(1E,3E,5E,7E,9Z,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1S,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohexane-1,2,4-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C(\C=C\C=C(/C)\C=C\[C@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O)=C/C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O

InChI Identifier

InChI=1S/C40H60O6/c1-29(17-13-19-31(3)21-23-39(45)35(5,6)25-33(41)27-37(39,9)43)15-11-12-16-30(2)18-14-20-32(4)22-24-40(46)36(7,8)26-34(42)28-38(40,10)44/h11-24,33-34,41-46H,25-28H2,1-10H3/b12-11-,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40+/m0/s1

InChI Key

QOXCNWZDKKXAOL-QBVSCLSYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Mactra chinensis	Animalia	KNApSAcK

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
Cyclohexanol
Cyclitol or derivatives
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	5.28	ALOGPS
logP	4.93	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	12.61	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	121.38 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	199.35 m³·mol⁻¹	ChemAxon
Polarizability	76.44 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163025413

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (3S,3'S,5R,5'R,6R,6'R)-5,5',6,6'-Tetrahydro-3,3',5,5',6,6'-hexahydroxy-beta,beta-carotene (NP0065731)

MOL for NP0065731 ((3S,3'S,5R,5'R,6R,6'R)-5,5',6,6'-Tetrahydro-3,3',5,5',6,6'-hexahydroxy-beta,beta-carotene)

3D MOL for NP0065731 ((3S,3'S,5R,5'R,6R,6'R)-5,5',6,6'-Tetrahydro-3,3',5,5',6,6'-hexahydroxy-beta,beta-carotene)

3D SDF for NP0065731 ((3S,3'S,5R,5'R,6R,6'R)-5,5',6,6'-Tetrahydro-3,3',5,5',6,6'-hexahydroxy-beta,beta-carotene)

3D-SDF for NP0065731 ((3S,3'S,5R,5'R,6R,6'R)-5,5',6,6'-Tetrahydro-3,3',5,5',6,6'-hexahydroxy-beta,beta-carotene)

PDB for NP0065731 ((3S,3'S,5R,5'R,6R,6'R)-5,5',6,6'-Tetrahydro-3,3',5,5',6,6'-hexahydroxy-beta,beta-carotene)

3D PDB for NP0065731 ((3S,3'S,5R,5'R,6R,6'R)-5,5',6,6'-Tetrahydro-3,3',5,5',6,6'-hexahydroxy-beta,beta-carotene)

SMILES for NP0065731 ((3S,3'S,5R,5'R,6R,6'R)-5,5',6,6'-Tetrahydro-3,3',5,5',6,6'-hexahydroxy-beta,beta-carotene)

INCHI for NP0065731 ((3S,3'S,5R,5'R,6R,6'R)-5,5',6,6'-Tetrahydro-3,3',5,5',6,6'-hexahydroxy-beta,beta-carotene)

Structure for NP0065731 ((3S,3'S,5R,5'R,6R,6'R)-5,5',6,6'-Tetrahydro-3,3',5,5',6,6'-hexahydroxy-beta,beta-carotene)

3D Structure for NP0065731 ((3S,3'S,5R,5'R,6R,6'R)-5,5',6,6'-Tetrahydro-3,3',5,5',6,6'-hexahydroxy-beta,beta-carotene)