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Entry
CA00033                                                            

Classification
Carotenoid Name
Acetyl-4,4'-diapolycopene-4,4'-dioate
IUPAC name Acetyl-4,4'-diapo-psi,psi-carotene-4,4'-dioic acid
Formula
C32H38O5
Molecular Weight 
502.624 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
13 including two ketones (13 in total)
Number of
conjugated multiple bonds 
13 including two ketones (13 in total)
Isomers 
InChI
InChI=1S/C32H38O5/c1-24(16-10-18-26(3)20-12-22-28(5)31(34)35)14-8-9-15-25(2)17-11-19-27(4)21-13-23-29(6)32(36)37-30(7)33/h8-23H,1-7H3,(H,34,35)/b9-8+,16-10+,17-11+,20-12+,21-13+,24-14+,25-15+,26-18+,27-19+,28-22+,29-23+
InChIKey
XZSHGKKTJFGQGM-SGXYKMMNSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C(=O)O)/C)/C)/C)/C=C/C=C(/C=C/C=C(/C(=O)OC(=O)C)\C)\C
XLogP
8.803
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
5
LipinskiFailures
2
Complexity of molecule
0.000
Number of heavy atoms
37
TPSA
(Topological Polar Surface Area) 
80.670 Å2
Source organisms
Sporosarcina aquimarina (Ref.77) - Firmicutes - Bacilli
References
  • Ref.77 : Steiger, Sabine; Perez-Fons, Laura; Fraser, Paul D.; Sandmann, Gerhard, Archives of Microbiology (2012), 194(9), 779-784., "The biosynthetic pathway to a novel derivative of 4,​4'-​diapolycopene-​4,​4'-​oate in a red strain of Sporosarcina aquimarina".
  • CAS
    1431384-58-5
    Links to other DB

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