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Entry
CA00752                                                            

Classification
Carotenoid Name
Bastaxanthol b diacetate
IUPAC name 3,19-Bis-ethanoyloxy-7,8-didehydro-3',6'-dioxo-beta,kappa-Carotene-16'-al
Formula
C44H56O7
Molecular Weight 
696.888 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/C44H56O7/c1-31(17-13-18-33(3)21-24-41(49)44(10)27-38(48)26-43(44,9)30-45)15-11-12-16-32(2)19-14-20-37(29-50-35(5)46)22-23-40-34(4)25-39(51-36(6)47)28-42(40,7)8/h11-21,24,39,45H,25-30H2,1-10H3/b12-11+,17-13+,19-14+,24-21+,31-15+,32-16+,33-18+,37-20-/t39-,43+,44+/m1/s1
InChIKey
REXIBEVDZUKHNY-MRABGFDYSA-N
Canonical SMILES
OC[C@]1(C)CC(=O)C[C@@]1(C)C(=O)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C#CC1=C(C)C[C@H](CC1(C)C)OC(=O)C)\COC(=O)C)\C)/C)/C
XLogP
7.705
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
7
LipinskiFailures
2
Complexity of molecule
0.280
Number of heavy atoms
51
TPSA
(Topological Polar Surface Area) 
106.970 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
    88930-56-7
    Links to other DB

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