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Entry
CA00764                                                            

Classification
Carotenoid Name
Bastaxanthin C2
IUPAC name Sodium 19,3'-dihydroxy-6'-oxo-7,8-didehydro-beta,kappa-caroten-3-yl sulphate
Formula
C38H52O7S.Na
Molecular Weight 
675.856 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9 including one ketone (9 in total)
Number of
conjugated multiple bonds 
10 including one ketone (10 in total)
Isomers 
InChI
InChI=1S/C38H52O7S.Na/c1-27(16-12-18-29(3)35(41)38(9)24-32(40)23-37(38,7)8)14-10-11-15-28(2)17-13-19-31(26-39)20-21-34-30(4)22-33(25-36(34,5)6)45-46(42,43)44;/h10-19,32-33,39-40H,22-26H2,1-9H3,(H,42,43,44);/q;+1/p-1/b11-10+,16-12+,17-13+,27-14+,28-15+,29-18+,31-19-;/t32-,33+,38-;/m0./s1
InChIKey
LOBDJHRQKROPKF-JINHJDOHSA-M
Canonical SMILES
OC/C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C(=O)[C@]1(C)C[C@H](CC1(C)C)O)/C)/C)\C)/C#CC1=C(C)C[C@H](CC1(C)C)OS(=O)(=O)[O-].[Na]
XLogP
5.986
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
7
LipinskiFailures
2
Complexity of molecule
0.289
Number of heavy atoms
46
TPSA
(Topological Polar Surface Area) 
132.340 Å2
Source organisms
Ianthella basta (Ref.260) - Sea sponge
References
  • Ref.260 : Hertzberg, Sissel; Johansen, Jon E.; Ramdahl, Thomas; Borch, Gunner; Liaaen-Jensen, Synnoeve, Biochemical Systematics and Ecology (1983), 11(3), 267-75. "Carotenoid sulfates. Part 3. Minor carotenoid sulfates from Ianthella basta".
  • CAS
    88907-75-9
    Links to other DB

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