NP-MRD: Showing NP-Card for (3R,3'R,6'R,9-cis)-Carotene-3,3'-diol (NP0334094)

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Record Information

Version

2.0

Created at

2024-09-09 22:09:29 UTC

Updated at

2024-09-09 22:09:30 UTC

NP-MRD ID

NP0334094

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3R,3'R,6'R,9-cis)-Carotene-3,3'-diol

Description

(3R,3'R,6'R,9-cis)-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 synthesise 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 ) [HMDB]

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02231219442D          

 42 43  0  0  1  0            999 V2000
    5.0566   -7.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3421   -7.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6277   -7.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6277   -6.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3421   -5.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0566   -6.3309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4691   -7.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8815   -7.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3421   -5.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -7.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7711   -5.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7711   -5.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4855   -4.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -5.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4855   -3.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9144   -4.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6289   -5.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3433   -4.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578   -5.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3433   -3.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7723   -4.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4867   -5.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2012   -4.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9156   -5.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9156   -5.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6301   -4.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6301   -6.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6301   -7.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3446   -7.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3446   -8.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0590   -8.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0590   -9.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0590   -7.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7735  -10.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3446  -10.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3446  -10.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5984  -10.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0590  -11.2808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7735  -10.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1860   -9.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0590  -12.1058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6301   -9.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  8  1  1  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  6  0  0  0
  6 11  1  1  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 32 31  1  0  0  0  0
 33 29  1  0  0  0  0
 34 32  1  0  0  0  0
 35 32  2  0  0  0  0
 36 35  1  0  0  0  0
 37 34  1  0  0  0  0
 38 36  1  0  0  0  0
 39 38  1  0  0  0  0
 39 34  1  0  0  0  0
 40 34  1  0  0  0  0
 38 41  1  6  0  0  0
 42 35  1  0  0  0  0
M  END


  Mrv0541 02231219442D          

 42 43  0  0  1  0            999 V2000
    5.0566   -7.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3421   -7.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6277   -7.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6277   -6.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3421   -5.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0566   -6.3309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4691   -7.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8815   -7.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3421   -5.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -7.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7711   -5.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7711   -5.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4855   -4.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -5.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4855   -3.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9144   -4.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6289   -5.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3433   -4.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578   -5.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3433   -3.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7723   -4.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4867   -5.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2012   -4.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9156   -5.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9156   -5.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6301   -4.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6301   -6.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6301   -7.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3446   -7.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3446   -8.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0590   -8.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0590   -9.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0590   -7.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7735  -10.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3446  -10.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3446  -10.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5984  -10.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0590  -11.2808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7735  -10.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1860   -9.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0590  -12.1058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6301   -9.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  8  1  1  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  6  0  0  0
  6 11  1  1  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 32 31  1  0  0  0  0
 33 29  1  0  0  0  0
 34 32  1  0  0  0  0
 35 32  2  0  0  0  0
 36 35  1  0  0  0  0
 37 34  1  0  0  0  0
 38 36  1  0  0  0  0
 39 38  1  0  0  0  0
 39 34  1  0  0  0  0
 40 34  1  0  0  0  0
 38 41  1  6  0  0  0
 42 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334094

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@H]2C(C)=CC(O)CC2(C)C)C(C)(C)C1

> <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/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16-,31-19+,32-20+/t35?,36-,37-/m1/s1

> <INCHI_KEY>
KBPHJBAIARWVSC-ZHSWJOBMSA-N

> <FORMULA>
C40H56O2

> <MOLECULAR_WEIGHT>
568.8714

> <EXACT_MASS>
568.428031036

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
72.2393722654075

> <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-[(1S)-4-hydroxy-2,6,6-trimethylcyclohex-2-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>
8.29

> <JCHEM_LOGP>
8.550209330666668

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.907213404525137

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.21727233987641

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9139435291721482

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
195.06340000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-4-[(1E,3E,5E,7Z,9E,11E,13E,15E,17E)-18-[(1S)-4-hydroxy-2,6,6-trimethylcyclohex-2-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

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       9.439 -13.358   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.105 -14.128   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.772 -13.358   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.772 -11.818   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.105 -11.048   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.439 -11.818   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.209 -14.691   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.979 -13.358   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.105  -9.508   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.438 -14.128   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.773 -11.048   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.773  -9.508   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.106  -8.738   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.440  -9.508   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.106  -7.198   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.774  -8.738   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.107  -9.508   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.441  -8.738   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.775  -9.508   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.441  -7.198   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.108  -8.738   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.442  -9.508   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.776  -8.738   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      24.109  -9.508   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.109 -11.048   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      25.443  -8.738   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.443 -11.818   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.443 -13.358   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.777 -14.128   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      26.777 -15.668   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      28.110 -16.438   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      28.110 -17.978   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      28.110 -13.358   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      29.444 -18.747   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      26.777 -18.747   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      26.777 -20.288   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      30.984 -18.747   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      28.110 -21.057   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      29.444 -20.288   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      30.214 -17.414   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      28.110 -22.597   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      25.443 -17.978   0.000  0.00  0.00           C+0
CONECT    1    2    6    7    8                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    1   11                                                  
CONECT    7    1                                                            
CONECT    8    1                                                            
CONECT    9    5                                                            
CONECT   10    3                                                            
CONECT   11    6   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13   16                                                       
CONECT   15   13                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   21                                                       
CONECT   20   18                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   27                                                       
CONECT   26   24                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   34   35                                                  
CONECT   33   29                                                            
CONECT   34   32   37   39   40                                             
CONECT   35   32   36   42                                                  
CONECT   36   35   38                                                       
CONECT   37   34                                                            
CONECT   38   36   39   41                                                  
CONECT   39   38   34                                                       
CONECT   40   34                                                            
CONECT   41   38                                                            
CONECT   42   35                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

View in JSmol

Synonyms

Value	Source
(3R,3'r,6'r,9-cis)-b,epsilon-Carotene-3,3'-diol	Generator
(3R,3'r,6'r,9-cis)-Β,epsilon-carotene-3,3'-diol	Generator

Chemical Formula

C₄₀H₅₆O₂

Average Mass

568.8714 Da

Monoisotopic Mass

568.42803 Da

IUPAC Name

(1R)-4-[(1E,3E,5E,7Z,9E,11E,13E,15E,17E)-18-[(1S)-4-hydroxy-2,6,6-trimethylcyclohex-2-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

(1R)-4-[(1E,3E,5E,7Z,9E,11E,13E,15E,17E)-18-[(1S)-4-hydroxy-2,6,6-trimethylcyclohex-2-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

Not Available

SMILES

O[C@@H]1CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@H]2C(C)=CC(O)CC2(C)C)C(C)(C)C1

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/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16-,31-19+,32-20+/t35?,36-,37-/m1/s1

InChI Key

KBPHJBAIARWVSC-ZHSWJOBMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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

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	8.29	ALOGPS
logP	8.55	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	18.22	ChemAxon
pKa (Strongest Basic)	-0.91	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	195.06 m³·mol⁻¹	ChemAxon
Polarizability	72.24 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

HMDB0002198

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB022900

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

53477774

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (3R,3'R,6'R,9-cis)-Carotene-3,3'-diol (NP0334094)

MOL for NP0334094 ((3R,3'R,6'R,9-cis)-Carotene-3,3'-diol)

3D MOL for NP0334094 ((3R,3'R,6'R,9-cis)-Carotene-3,3'-diol)

3D SDF for NP0334094 ((3R,3'R,6'R,9-cis)-Carotene-3,3'-diol)

3D-SDF for NP0334094 ((3R,3'R,6'R,9-cis)-Carotene-3,3'-diol)

PDB for NP0334094 ((3R,3'R,6'R,9-cis)-Carotene-3,3'-diol)

3D PDB for NP0334094 ((3R,3'R,6'R,9-cis)-Carotene-3,3'-diol)

SMILES for NP0334094 ((3R,3'R,6'R,9-cis)-Carotene-3,3'-diol)

INCHI for NP0334094 ((3R,3'R,6'R,9-cis)-Carotene-3,3'-diol)

Structure for NP0334094 ((3R,3'R,6'R,9-cis)-Carotene-3,3'-diol)

3D Structure for NP0334094 ((3R,3'R,6'R,9-cis)-Carotene-3,3'-diol)