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Entry
CA00625                                                            

Classification
Carotenoid Name
Micromonal
IUPAC name (3R,3'R,6'R)-3,3'-Dihydroxy-7',8'-dihydro-beta,epsilon-caroten-19'-al
Formula
C40H56O3
Molecular Weight 
584.848 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
10
Number of
conjugated multiple bonds 
10
Isomers 
InChI
InChI=1S/C40H56O3/c1-29(16-12-17-31(3)20-22-37-32(4)24-35(42)26-39(37,6)7)14-10-11-15-30(2)18-13-19-34(28-41)21-23-38-33(5)25-36(43)27-40(38,8)9/h10-20,22,25,28,35-36,38,42-43H,21,23-24,26-27H2,1-9H3/b11-10+,16-12+,18-13+,22-20+,29-14+,30-15+,31-17+,34-19-/t35-,36+,38+/m1/s1
InChIKey
FJWGLEVADWWUFR-NJTXIUSISA-N
Canonical SMILES
O=C/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(=C[C@@H](CC1(C)C)O)C
XLogP
9.913
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
3
LipinskiFailures
2
Complexity of molecule
0.303
Number of heavy atoms
43
TPSA
(Topological Polar Surface Area) 
57.530 Å2
Source organisms
Bathycoccus prasinos (Ref.46) - Green alga: Prasinophyte
Mantoniella squamata (Ref.46, Ref.47) - Green alga: Prasinophyte
Micromonas pusilla (Ref.46, Ref.47) - Green alga: Prasinophyte
Arousa sp. (Ref.46) - Green alga: Prasinophyte
Pseudoscourfieldia marina (Ref.46) - 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
    169221-37-8
    Links to other DB
    LipidBank: VCA1120

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