NP-MRD: Showing NP-Card for 7,7',8,8'-Tetrahydrolycopene (NP0048652)

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Record Information

Version

2.0

Created at

2022-03-17 20:59:59 UTC

Updated at

2022-03-17 20:59:59 UTC

NP-MRD ID

NP0048652

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7,7',8,8'-Tetrahydrolycopene

Description

7,7',8,8'-Tetrahydrolycopene belongs to the class of organic compounds known as carotenes. These are a type of unsaturated hydrocarbons containing eight consecutive isoprene units. They are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. 7,7',8,8'-Tetrahydrolycopene is found in Actinidia chinensis , Actinidia deliciosa , Actinidia macrosperma, Anabaena sp. Strain PCC7120, Aureococcus anaphagefferens, Calendula spp., Carica papaya , Cytisus scoparius , Momordica charantia , Phaeodactylum tricornutum, Rhizobium lupini, Scenedesmus obliquus, Synechococcus sp. strain PCC7942, Synechocystis sp. strain PC6803, Thalassiosiria pseudonana and Triticum aestivum . 7,7',8,8'-Tetrahydrolycopene is possibly neutral.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305221920312D          

 52 51  0  0  0  0            999 V2000
   -2.4750  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -7.8592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -6.4302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -6.4302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -6.4302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  2  0  0  0  0
 26 16  2  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 15  1  0  0  0  0
 30 16  1  0  0  0  0
 31 17  1  0  0  0  0
 32 18  1  0  0  0  0
 33  1  1  0  0  0  0
 33  2  1  0  0  0  0
 33 19  2  0  0  0  0
 34  3  1  0  0  0  0
 34  4  1  0  0  0  0
 34 20  2  0  0  0  0
 35  5  1  0  0  0  0
 35 21  2  0  0  0  0
 35 25  1  0  0  0  0
 36  6  1  0  0  0  0
 36 22  2  0  0  0  0
 36 26  1  0  0  0  0
 37  7  1  0  0  0  0
 37 23  1  0  0  0  0
 37 27  2  0  0  0  0
 38  8  1  0  0  0  0
 38 24  1  0  0  0  0
 38 28  2  0  0  0  0
 39  9  1  0  0  0  0
 39 29  2  0  0  0  0
 39 31  1  0  0  0  0
 40 10  1  0  0  0  0
 40 30  2  0  0  0  0
 40 32  1  0  0  0  0
 41 11  1  0  0  0  0
 42 12  1  0  0  0  0
 43 15  1  0  0  0  0
 44 16  1  0  0  0  0
 45 21  1  0  0  0  0
 46 22  1  0  0  0  0
 47 25  1  0  0  0  0
 48 26  1  0  0  0  0
 49 27  1  0  0  0  0
 50 28  1  0  0  0  0
 51 29  1  0  0  0  0
 52 30  1  0  0  0  0
M  END


  Mrv1652305221920312D          

 52 51  0  0  0  0            999 V2000
   -2.4750  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -7.8592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -6.4302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -6.4302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -6.4302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  2  0  0  0  0
 26 16  2  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 15  1  0  0  0  0
 30 16  1  0  0  0  0
 31 17  1  0  0  0  0
 32 18  1  0  0  0  0
 33  1  1  0  0  0  0
 33  2  1  0  0  0  0
 33 19  2  0  0  0  0
 34  3  1  0  0  0  0
 34  4  1  0  0  0  0
 34 20  2  0  0  0  0
 35  5  1  0  0  0  0
 35 21  2  0  0  0  0
 35 25  1  0  0  0  0
 36  6  1  0  0  0  0
 36 22  2  0  0  0  0
 36 26  1  0  0  0  0
 37  7  1  0  0  0  0
 37 23  1  0  0  0  0
 37 27  2  0  0  0  0
 38  8  1  0  0  0  0
 38 24  1  0  0  0  0
 38 28  2  0  0  0  0
 39  9  1  0  0  0  0
 39 29  2  0  0  0  0
 39 31  1  0  0  0  0
 40 10  1  0  0  0  0
 40 30  2  0  0  0  0
 40 32  1  0  0  0  0
 41 11  1  0  0  0  0
 42 12  1  0  0  0  0
 43 15  1  0  0  0  0
 44 16  1  0  0  0  0
 45 21  1  0  0  0  0
 46 22  1  0  0  0  0
 47 25  1  0  0  0  0
 48 26  1  0  0  0  0
 49 27  1  0  0  0  0
 50 28  1  0  0  0  0
 51 29  1  0  0  0  0
 52 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048652

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(CC\C(C)=C(/[H])\C(\[H])=C(\[H])/C(/C)=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\C)C([H])=C([H])C(\[H])=C(\C)CC\C([H])=C(\C)CCC=C(C)C)=C(/C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11+,25-15-,26-16+,35-21+,36-22+,37-27-,38-28-,39-29+,40-30-

> <INCHI_KEY>
BIWLELKAFXRPDE-ZKZMNQNVSA-N

> <FORMULA>
C40H60

> <MOLECULAR_WEIGHT>
540.9044

> <EXACT_MASS>
540.46950192

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
71.33551304412816

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6Z,10Z,12E,14E,16E,18E,20Z,22E,26Z)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene

> <ALOGPS_LOGP>
9.38

> <JCHEM_LOGP>
12.655675132666666

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
195.5728

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.37e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6Z,10Z,12E,14E,16E,18E,20Z,22E,26Z)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0      -4.620 -21.339   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.930 -20.005   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.700  -5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.700  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.000 -10.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.850  -4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.930 -14.670   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.080  -5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.000 -16.004   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.540  -8.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.310  -6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.390 -17.338   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.620  -2.667   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.540 -13.337   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.080 -13.337   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.620 -18.672   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.310  -9.336   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.540  -5.335   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.620 -16.004   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.310 -12.003   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.620 -13.337   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.770  -4.001   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.000 -13.337   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.310 -14.670   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.390 -20.005   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.930  -4.001   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.540 -10.669   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.310  -4.001   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.390 -14.670   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.310  -4.001   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.770 -14.670   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   41  H   UNK     0      -0.000  -8.002   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.850  -6.668   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.310 -14.670   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.850  -1.334   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.850  -9.336   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.000  -5.335   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.850 -12.003   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.770  -4.001   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.390 -12.003   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.540  -5.335   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.770 -12.003   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.310   1.334   0.000  0.00  0.00           H+0
CONECT    1   33                                                            
CONECT    2   33                                                            
CONECT    3   34                                                            
CONECT    4   34                                                            
CONECT    5   35                                                            
CONECT    6   36                                                            
CONECT    7   37                                                            
CONECT    8   38                                                            
CONECT    9   39                                                            
CONECT   10   40                                                            
CONECT   11   12   21   41                                                  
CONECT   12   11   22   42                                                  
CONECT   13   19   23                                                       
CONECT   14   20   24                                                       
CONECT   15   25   29   43                                                  
CONECT   16   26   30   44                                                  
CONECT   17   27   31                                                       
CONECT   18   28   32                                                       
CONECT   19   13   33                                                       
CONECT   20   14   34                                                       
CONECT   21   11   35   45                                                  
CONECT   22   12   36   46                                                  
CONECT   23   13   37                                                       
CONECT   24   14   38                                                       
CONECT   25   15   35   47                                                  
CONECT   26   16   36   48                                                  
CONECT   27   17   37   49                                                  
CONECT   28   18   38   50                                                  
CONECT   29   15   39   51                                                  
CONECT   30   16   40   52                                                  
CONECT   31   17   39                                                       
CONECT   32   18   40                                                       
CONECT   33    1    2   19                                                  
CONECT   34    3    4   20                                                  
CONECT   35    5   21   25                                                  
CONECT   36    6   22   26                                                  
CONECT   37    7   23   27                                                  
CONECT   38    8   24   28                                                  
CONECT   39    9   29   31                                                  
CONECT   40   10   30   32                                                  
CONECT   41   11                                                            
CONECT   42   12                                                            
CONECT   43   15                                                            
CONECT   44   16                                                            
CONECT   45   21                                                            
CONECT   46   22                                                            
CONECT   47   25                                                            
CONECT   48   26                                                            
CONECT   49   27                                                            
CONECT   50   28                                                            
CONECT   51   29                                                            
CONECT   52   30                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  102    0
END

View in JSmol

Synonyms

Value	Source
2,2'-(nitrosoimino)Bis-ethanol	HMDB
2,2'-(nitrosoimino)Bisethanol	HMDB
2,2'-(nitrosoimino)Diethanol	HMDB
2,2'-Dihydroxy-N-nitroso-diethylamine	HMDB
2,2'-Dihydroxy-N-nitrosodiethylamine	HMDB
2,2'-Iminodi(N-nitrosoethanol)	HMDB
2,2'-Iminodi-N-nitrosoethanol	HMDB
2,2'-Nitrosiminodi-ethanol	HMDB
2,2'-Nitrosiminodiethanol	HMDB
2,2-(nitrosoimino) Bisethanol	HMDB
2,6,10,14,19,23,27,31-Octamethyl-2,6,10,12,14,16,18,20,22,26,30-dotriacontaundecaene	HMDB
7,7',8,8'-tetrahydro-Y,y-carotene	HMDB
Bis(beta-hydroxyaethyl)nitrosamin	HMDB
Bis(beta-hydroxyethyl)nitrosamine	HMDB
Di-(2-hydroxyethyl)-nitrosamine	HMDB
Diaethanolnitrosamin	HMDB
Dietha nolnitrosamine	HMDB
Diethanolnitrosamine	HMDB
Diethanolnitrosoamine	HMDB
N,N-Diethanolnitrosamine	HMDB
N-Nitrosoaminodiethanol	HMDB
N-Nitrosobis(2-hydroxyethyl)amine	HMDB
N-Nitrosodiaethanolamin	HMDB
N-Nitrosodiethanolamine	HMDB
N-Nitrosoiminodi-ethanol	HMDB
N-Nitrosoiminodiethanol	HMDB
Ndela	HMDB
Nitrosodiethanolamine	HMDB
nitrosoimino Diethanol	HMDB
Nitrosoiminodiethanol	HMDB
Z-Carotene	HMDB

Chemical Formula

C₄₀H₆₀

Average Mass

540.9044 Da

Monoisotopic Mass

540.46950 Da

IUPAC Name

(6Z,10Z,12E,14E,16E,18E,20Z,22E,26Z)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene

Traditional Name

(6Z,10Z,12E,14E,16E,18E,20Z,22E,26Z)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene

CAS Registry Number

13587-06-9

SMILES

[H]\C(CC\C(C)=C(/[H])\C(\[H])=C(\[H])/C(/C)=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\C)C([H])=C([H])C(\[H])=C(\C)CC\C([H])=C(\C)CCC=C(C)C)=C(/C)CCC=C(C)C

InChI Identifier

InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11+,25-15-,26-16+,35-21+,36-22+,37-27-,38-28-,39-29+,40-30-

InChI Key

BIWLELKAFXRPDE-ZKZMNQNVSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Actinidia chinensis	Plant	KNApSAcK
Actinidia deliciosa	Plant	KNApSAcK
Actinidia macrosperma	Plant	KNApSAcK
Anabaena sp. Strain PCC7120	Plant	KNApSAcK
Aureococcus anaphagefferens	Chromista	KNApSAcK
Calendula spp.	Plant	KNApSAcK
Capsicum annuum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Carica papaya L.	Plant	KNApSAcK
Citrus X sinensis (L.) Osbeck (pro. sp.)	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Crocus sativus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Cytisus scoparius	Plant	KNApSAcK
Daucus carota	FooDB	KNAPSACK
Daucus carota ssp. sativus	FooDB	KNAPSACK
Ipomoea batatas	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Momordica charantia	Plant	KNApSAcK
Phaeodactylum tricornutum	Chromalveolata	KNApSAcK
Rhizobium lupini	Bacteria	KNApSAcK
Scenedesmus obliquus	Plant	KNApSAcK
Solanum lycopersicum	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Solanum lycopersicum var. lycopersicum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Synechococcus sp. strain PCC7942	Bacteria	KNApSAcK
Synechocystis sp. strain PC6803	-	KNApSAcK
Thalassiosiria pseudonana	-	KNApSAcK
Triticum aestivum	Plant	KNApSAcK
Vaccinium macrocarpon	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Zea mays L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carotenes. These are a type of unsaturated hydrocarbons containing eight consecutive isoprene units. They are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Carotenes

Alternative Parents

Substituents

Carotene
Branched unsaturated hydrocarbon
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Acyclic olefin
Hydrocarbon
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	9.38	ALOGPS
logP	12.66	ChemAxon
logS	-6.2	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	195.57 m³·mol⁻¹	ChemAxon
Polarizability	71.34 Å³	ChemAxon
Number of Rings	0	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

FDB015896

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

131752097

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 7,7',8,8'-Tetrahydrolycopene (NP0048652)

MOL for NP0048652 (7,7',8,8'-Tetrahydrolycopene)

3D MOL for NP0048652 (7,7',8,8'-Tetrahydrolycopene)

3D SDF for NP0048652 (7,7',8,8'-Tetrahydrolycopene)

3D-SDF for NP0048652 (7,7',8,8'-Tetrahydrolycopene)

PDB for NP0048652 (7,7',8,8'-Tetrahydrolycopene)

3D PDB for NP0048652 (7,7',8,8'-Tetrahydrolycopene)

SMILES for NP0048652 (7,7',8,8'-Tetrahydrolycopene)

INCHI for NP0048652 (7,7',8,8'-Tetrahydrolycopene)

Structure for NP0048652 (7,7',8,8'-Tetrahydrolycopene)

3D Structure for NP0048652 (7,7',8,8'-Tetrahydrolycopene)