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Entry
CA00677                                                            

Classification
Carotenoid Name
β,γ-Carotene;
beta,gamma-Carotene
IUPAC name (6'S)-beta,gamma-Carotene
Formula
C40H56
Molecular Weight 
536.848 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
10
Number of
conjugated multiple bonds 
10
Isomers 
InChI
InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28,37H,5,15-16,23-24,29-30H2,1-4,6-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m1/s1
InChIKey
AFQPSLVGGMCBOR-QTRZAOAUSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/[C@@H]1C(=C)CCCC1(C)C)\C
XLogP
15.232
Hydrogen Bond donors
(Lipinski's definition)
0
Hydrogen Bond Acceptors
(Lipinski's definition)
0
LipinskiFailures
1
Complexity of molecule
0.312
Number of heavy atoms
40
TPSA
(Topological Polar Surface Area) 
0.000 Å2
Source organisms
Coccinella septempunctata (Ref.116) - Insect: seven-spotted ladybird
Macrosiphum liriodendri (Ref.118) - Insect: aphid
Caloscypha fulgens (Ref.426) - Fungi: mushroom
References
  • Ref.116 : Britton, George; Lockley, William J. S.; Harriman, Garry A.; Goodwin, Trevor W., Nature (London, United Kingdom) (1977), 266(5597), 49-50., "Pigmentation of the ladybird beetle Coccinella septempunctata by carotenoids not of plant origin".
  • Ref.118 : Andrewes, A. G.; Kjoesen, H.; Liaaen-Jensen, S.; Weisgraber, K. H.; Lousberg, R. J. J. C.; Weiss, U., Acta Chemica Scandinavica (1947-1973) (1971), 25(10), 3878-80., "Animal carotenoids. 7. Carotenes of two color variants of the aphid Macrosiphum liriodendri. Identification of natural γ,​γ-​carotene".
  • Ref.426 : Merete Hallenstveta, Richard Bucheckera, Gunner Borchb, Synnøve Liaaen-Jensen, Phytochemistry, Volume 16, Issue 5, 1977, Pages 583–585, "Absolute configuration of β,γ-carotene and biosynthetic implications".
  • CAS
    64129-93-7, 34143-90-3
    Links to other DB
    KNApSAcK: C00022802

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