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Entry
CA00616                                                            

Classification
Carotenoid Name
Anhydromicromonol
IUPAC name (3R,6'S)-2',3'-Didehydro-7',8'-dihydro-beta,epsilon-carotene-3,19'-diol
Formula
C40H56O2
Molecular Weight 
568.848 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9 and 2 (11 in total)
Number of
conjugated multiple bonds 
9 and 2 (11 in total)
Isomers 
InChI
InChI=1S/C40H56O2/c1-30(17-12-18-32(3)22-24-38-34(5)27-36(42)28-40(38,8)9)15-10-11-16-31(2)19-13-21-35(29-41)23-25-37-33(4)20-14-26-39(37,6)7/h10-22,24,26,36-37,41-42H,23,25,27-29H2,1-9H3/b11-10+,17-12+,19-13+,24-22+,30-15+,31-16+,32-18+,35-21-/t36-,37+/m1/s1
InChIKey
KVKOPGJGOPHXFQ-CKTNFUTISA-N
Canonical SMILES
OC/C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C[C@H](CC1(C)C)O)/C)/C)\C)/CC[C@H]1C(=CC=CC1(C)C)C
XLogP
10.583
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
2
Complexity of molecule
0.306
Number of heavy atoms
42
TPSA
(Topological Polar Surface Area) 
40.460 Å2
Source organisms
Mantoniella squamata (Ref.46, Ref.47) - Green alga: Prasinophyte
Mantoniella squamata  - Green alga: Prasinophyte
References
  • Ref.46 : E. S. Egeland, R. R. L. Guillard, and S. Liaaen-Jensen, Phytochemistry, Vol. 44, No. 6, pp.1087-1097, 1997, "Additional carotenoid prototype representatices and general chemosystematic evaluation of carotenoids in prasinophyceae (chlorophyta)".
  • Ref.47 : E. S. Egeland, W. Eikrem, J. Throndsen, C. Wilhelm, M. Zapata, and S. Liaaen-Jensen, Biochemical systematics and Ecology, Vol. 23, NO. 7/8, pp. 747-755, 1995 "Carotenoids from Further Prasinophytes".
  • CAS
    168781-47-3
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