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Entry
CA01093                                                            

Classification
Carotenoid Name
(3R,4R,3'S,4'R)-Crustaxanthin
IUPAC name (3R,4R,3'S,4'R)-beta,beta-Carotene-3,4,3',4'-tetrol
Formula
C40H56O4
Molecular Weight 
600.848 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
11
Number of
conjugated multiple bonds 
11
Isomers 
InChI
InChI=1S/C40H56O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-38,41-44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36+,37-,38-/m1/s1
InChIKey
BHCRLQHBUDRLQM-JBOPIHFUSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)[C@@H](O)[C@@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)[C@@H](O)[C@H](CC1(C)C)O)\C
XLogP
9.050
Hydrogen Bond donors
(Lipinski's definition)
4
Hydrogen Bond Acceptors
(Lipinski's definition)
4
LipinskiFailures
1
Complexity of molecule
0.300
Number of heavy atoms
44
TPSA
(Topological Polar Surface Area) 
80.920 Å2
Source organisms
Salvelinus alpinus (Ref.440) - Bony fish: arctic char
References
  • Ref.440 : B. Bjerkeng, B. Hatlen, M. Jobling, Comparative Biochemistry and Physiology Part B: Biochemistry and Molecular Biology Volume 125, Issue 3, March 2000, Pages 395–404 "Astaxanthin and its metabolites idoxanthin and crustaxanthin in flesh, skin, and gonads of sexually immature and maturing Arctic charr (Salvelinus alpinus (L.))".
  • CAS

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