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Entry
CA00768                                                            

Classification
Carotenoid Name
Bastaxanthin E
IUPAC name Disodium (3R,1'R,5'R)-19-hydroxy-3',6'-dioxo-3-sulphato-7,8-didehydro-beta,kappa-caroten-17'-oate
Formula
C40H50O9S.2Na
Molecular Weight 
729.86 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 
11 including one ketone (11 in total)
Isomers 
InChI
InChI=1S/C40H50O9S.2Na/c1-28(15-11-16-30(3)19-22-36(43)39(7)24-33(42)25-40(39,8)37(44)45)13-9-10-14-29(2)17-12-18-32(27-41)20-21-35-31(4)23-34(26-38(35,5)6)49-50(46,47)48;;/h9-19,22,34,41H,23-27H2,1-8H3,(H,44,45)(H,46,47,48);;/q;2*+1/p-2/b10-9+,15-11+,17-12+,22-19+,28-13+,29-14+,30-16+,32-18-;;/t34-,39+,40+;;/m1../s1
InChIKey
VIZPUCGCDSMUSM-VHIYLKOSSA-L
Canonical SMILES
OC/C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C(=O)[C@]1(C)CC(=O)C[C@@]1(C)C(=O)[O-])/C)/C)\C)/C#CC1=C(C)C[C@H](CC1(C)C)OS(=O)(=O)[O-].[Na].[Na]
XLogP
4.140
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
9
LipinskiFailures
1
Complexity of molecule
0.306
Number of heavy atoms
50
TPSA
(Topological Polar Surface Area) 
169.310 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
    80802-74-0
    Links to other DB

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