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Entry
CA00347                                                            

Classification
Carotenoid Name
Crustaxanthin
IUPAC name 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+
InChIKey
BHCRLQHBUDRLQM-QISQUURKSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(O)C(CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)C(O)C(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
Euchaeta russelli (Ref.450) - Crustacean: copepod
References
  • Ref.450 : Bandaranayake, Wickramasinghe M.; Gentien, Patrick, Comparative Biochemistry and Physiology, Part B:  Biochemistry & Molecular Biology (1982), 72B(3), 409-14., "Carotenoids of Temora turbinata, Centropages furcatus, Undinula vulgaris, and Euchaeta russelli".
  • CAS
    6094-35-5
    Links to other DB
    KNApSAcK: C00022924
    LipidBank: VCA1147

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