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Entry
CA00408                                                            

Classification
Carotenoid Name
Antheraxanthin B
IUPAC name (3S,5S,6R,3'R)-5,6-Epoxy-5,6-dihydro-beta,beta-carotene-3,3'-diol
Formula
C40H56O3
Molecular Weight 
584.848 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/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39+,40-/m1/s1
InChIKey
OFNSUWBAQRCHAV-ZFOACMAHSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@@]12O[C@@]2(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)O)\C
XLogP
9.764
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
3
LipinskiFailures
1
Complexity of molecule
0.313
Number of heavy atoms
43
TPSA
(Topological Polar Surface Area) 
52.990 Å2
Source organisms
Rhinogobius brunneus (Ref.290) - Bony fish: Amur goby
References
  • Ref.290 : Miyuki Tsushima ,Eisaku Mune , Takashi Maoka , and Takao Matsuno, J. Nat. Prod., 2000, 63 (7), pp 960–964, "Prev. Article Next Article Table of Contents Isolation of Stereoisomeric Epoxy Carotenoids and New Acetylenic Carotenoid from the Common Freshwater Goby Rhinogobius brunneus".
  • CAS
    25494-45-5
    Links to other DB
    KNApSAcK: C00022943

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