NP-MRD: Showing NP-Card for Phytoene (NP0048620)

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Record Information

Version

2.0

Created at

2022-03-17 20:59:22 UTC

Updated at

2022-03-17 20:59:22 UTC

NP-MRD ID

NP0048620

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Phytoene

Description

Phytoene 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. Phytoene is found in Actinidia chinensis , Actinidia deliciosa , Actinidia macrosperma, Tagetes erecta , Agrobacterium aurantiacum, Arabidopsis thaliana, Aspergillus giganteus, Aureococcus anaphagefferens, Brassica oleracea L.var.Botrytis , Brassica rapa ssp. chinensis , Celastrus orbiculatus, Citrus aurantium, Citrus reticulata , Citrus sinensis, Coffea canephora , Deinococcus radiodurans, Erwinia herbicola strain Eho10, Erwinia herbicola strain Eho13, Flavobacterium sp. Strain R1534, Hibiscus syriacus, Lycopersicon esculentum var. 'Tangella' , Momordica charantia , Myxococcus xanthus, Neurospora crassa YLO, Olea europaea, Ononis spinosa , Ononis repens, Erwinia uredovora, Passiflora edulis , Phaeodactylum tricornutum, Pisum sativum, Rhodobacter capsulatus, Rhodobacter sphaeroides, Rhodomicrobium vannielii, Rhodospirillum rubrum, Solanum lycopersicum var.Tangella , Solanum tuberosum , Streptomyces griseus, Synechococcus sp. strain PCC7942, Synechocystis sp. strain PC6803, Thalassiosiria pseudonana, Thermus thermophilus, Triticum aestivum , Vitis vinifera and Zea mays. Phytoene is possibly neutral.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305221920302D          

 48 47  0  0  0  0            999 V2000
    4.9500    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -5.0013    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
    3.7125    3.5724    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
    8.6625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    2.8579    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
    4.5375    2.1434    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
    7.0125    6.4302    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
    5.7750    4.2868    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
    8.2500    4.2868    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
    6.1875    6.4302    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
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    5.7158    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
    4.9500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    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
    6.1875    3.5724    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
    7.4250    4.2868    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
    5.7750    7.1447    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
    4.5375    3.5724    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
    8.2500    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5724    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
    4.9500    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    3.5724    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  1  0  0  0  0
 26 16  1  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 21  1  0  0  0  0
 44 22  1  0  0  0  0
 45 27  1  0  0  0  0
 46 28  1  0  0  0  0
 47 29  1  0  0  0  0
 48 30  1  0  0  0  0
M  END


  Mrv1652305221920302D          

 48 47  0  0  0  0            999 V2000
    4.9500    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -5.0013    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
    3.7125    3.5724    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
    8.6625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    2.8579    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
    4.5375    2.1434    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
    7.0125    6.4302    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
    5.7750    4.2868    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
    8.2500    4.2868    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
    6.1875    6.4302    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
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    5.7158    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
    4.9500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    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
    6.1875    3.5724    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
    7.4250    4.2868    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
    5.7750    7.1447    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
    4.5375    3.5724    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
    8.2500    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5724    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
    4.9500    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    3.5724    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  1  0  0  0  0
 26 16  1  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 21  1  0  0  0  0
 44 22  1  0  0  0  0
 45 27  1  0  0  0  0
 46 28  1  0  0  0  0
 47 29  1  0  0  0  0
 48 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048620

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H64/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/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11+,35-21+,36-22+,37-27-,38-28-,39-29-,40-30+

> <INCHI_KEY>
YVLPJIGOMTXXLP-COJWMZADSA-N

> <FORMULA>
C40H64

> <MOLECULAR_WEIGHT>
544.9362

> <EXACT_MASS>
544.500802048

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
72.01195151152166

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.60

> <JCHEM_LOGP>
13.379518445999997

> <ALOGPS_LOGS>
-6.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
193.3396

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.17e-04 g/l

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

> <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       9.240  13.337   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.550  14.670   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850  -9.336   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540 -10.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.930   6.668   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      16.170  12.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770  -6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.860   5.335   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       8.470   4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.090  12.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.310  -6.668   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.780   8.002   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      15.400   8.002   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      11.550  12.003   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.540  -8.002   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.860  10.669   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.540  -5.335   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.240   8.002   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.170   9.336   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      11.550   6.668   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      13.860   8.002   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      10.780  13.337   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.310  -9.336   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.470   6.668   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.400  10.669   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000  -5.335   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.090   6.668   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       9.240   2.667   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.160   5.335   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      10.780   5.335   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.930   1.334   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      17.710   9.336   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.310  -4.001   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      10.010   6.668   0.000  0.00  0.00           H+0
HETATM   48  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                                                       
CONECT   16   26   30                                                       
CONECT   17   27   31                                                       
CONECT   18   28   32                                                       
CONECT   19   13   33                                                       
CONECT   20   14   34                                                       
CONECT   21   11   35   43                                                  
CONECT   22   12   36   44                                                  
CONECT   23   13   37                                                       
CONECT   24   14   38                                                       
CONECT   25   15   35                                                       
CONECT   26   16   36                                                       
CONECT   27   17   37   45                                                  
CONECT   28   18   38   46                                                  
CONECT   29   15   39   47                                                  
CONECT   30   16   40   48                                                  
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   21                                                            
CONECT   44   22                                                            
CONECT   45   27                                                            
CONECT   46   28                                                            
CONECT   47   29                                                            
CONECT   48   30                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   94    0
END

View in JSmol

Synonyms

Value	Source
15,15'-cis-Phytoene	HMDB
15-cis-Phytoene	HMDB
15Z-Phytoene isomer	HMDB

Chemical Formula

C₄₀H₆₄

Average Mass

544.9362 Da

Monoisotopic Mass

544.50080 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

540-04-5

SMILES

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

InChI Identifier

InChI=1S/C40H64/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/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11+,35-21+,36-22+,37-27-,38-28-,39-29-,40-30+

InChI Key

YVLPJIGOMTXXLP-COJWMZADSA-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
African marigold	Plant	KNApSAcK
Agrobacterium aurantiacum	Bacteria	KNApSAcK
Arabidopsis thaliana	Plant	KNApSAcK
Aspergillus giganteus	LOTUS Database	35616633
Aureococcus anaphagefferens	Chromista	KNApSAcK
Brassica oleracea L.var.Botrytis	Plant	KNApSAcK
Brassica oleracea var. italica	FooDB	USDA
Brassica rapa ssp. chinensis	Plant	KNApSAcK
Capsicum annuum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Carica papaya L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Celastrus orbiculatus	LOTUS Database	35616633
Citrullus lanatus	FooDB	PHYTOHUB
Citrus aurantium	LOTUS Database	35616633
Citrus paradisi	FooDB	PHYTOHUB
Citrus reticulata	Plant	KNApSAcK
Citrus sinensis	LOTUS Database	35616633
Citrus X sinensis (L.) Osbeck (pro. sp.)	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Coffea canephora	Plant	KNApSAcK
Crocus sativus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Daucus carota	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Daucus carota ssp. sativus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Deinococcus radiodurans	-	KNApSAcK
Erwinia herbicola strain Eho10	Bacteria	KNApSAcK
Erwinia herbicola strain Eho13	Bacteria	KNApSAcK
Flavobacterium sp. Strain R1534	Bacteria	KNApSAcK
Hibiscus syriacus	LOTUS Database	35616633
Ipomoea batatas	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Lactuca sativa	FooDB	USDA
Lycopersicon esculentum var. `Tangella'	Plant	KNApSAcK
Momordica charantia	Plant	KNApSAcK
Myxococcus xanthus	Bacteria	KNApSAcK
Neurospora crassa YLO	Fungi	KNApSAcK
Olea europaea	LOTUS Database	35616633
Ononis spinosa	Plant	KNApSAcK
Ononis spinosa subsp. procurrens	LOTUS Database	35616633
Pantoea ananatis	Bacteria	KNApSAcK
Passiflora edulis	Plant	KNApSAcK
Phaeodactylum tricornutum	Chromalveolata	KNApSAcK
Pisum sativum	LOTUS Database	35616633
Prunus armeniaca	FooDB	PHYTOHUB
Rhodobacter capsulatus	--	KNApSAcK
Rhodobacter sphaeroides	--	KNApSAcK
Rhodomicrobium vannielii	LOTUS Database	35616633
Rhodospirillum rubrum	LOTUS Database	35616633
Solanum lycopersicum	FooDB	PHYTOHUB
Solanum lycopersicum var. lycopersicum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Solanum lycopersicum var.Tangella	Plant	KNApSAcK
Solanum tuberosum	Plant	KNApSAcK
Streptomyces griseus	Bacteria	KNApSAcK
Synechococcus sp. strain PCC7942	Bacteria	KNApSAcK
Synechocystis sp. strain PC6803	-	KNApSAcK
Thalassiosiria pseudonana	-	KNApSAcK
Thermus thermophilus	-	KNApSAcK
Triticum aestivum	Plant	KNApSAcK
Vitis vinifera	LOTUS Database	35616633
Vitis vinifera L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Zea mays	LOTUS Database	35616633

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	9.6	ALOGPS
logP	13.38	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	20	ChemAxon
Refractivity	193.34 m³·mol⁻¹	ChemAxon
Polarizability	72.01 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

FDB015831

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Phytoene

METLIN ID

Not Available

PubChem Compound

131752547

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Phytoene (NP0048620)

MOL for NP0048620 (Phytoene)

3D MOL for NP0048620 (Phytoene)

3D SDF for NP0048620 (Phytoene)

3D-SDF for NP0048620 (Phytoene)

PDB for NP0048620 (Phytoene)

3D PDB for NP0048620 (Phytoene)

SMILES for NP0048620 (Phytoene)

INCHI for NP0048620 (Phytoene)

Structure for NP0048620 (Phytoene)

3D Structure for NP0048620 (Phytoene)