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Entry
CA00981                                                            

Classification
Carotenoid Name
Hydratoperidinin
IUPAC name (3S,5R,6S,3'S,5R,6'R)-3'-ethanoyloxy-6',7'-didehydro-3,5,6,5'-tetrahydroxy--12',13',20'-trinor-beta,beta-caroten-19,11-olide
Formula
C39H52O8
Molecular Weight 
648.806 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9 including one lactone (9 in total)
Number of
conjugated multiple bonds 
9 including one lactone (9 in total)
Isomers 
InChI
InChI=1S/C39H52O8/c1-26(16-17-33-35(4,5)24-32(46-28(3)40)25-37(33,8)43)14-12-10-11-13-15-27(2)20-31-21-29(34(42)47-31)18-19-39(45)36(6,7)22-30(41)23-38(39,9)44/h10-16,18-21,30,32,41,43-45H,22-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,31-20-/t17-,30-,32-,37+,38+,39-/m0/s1
InChIKey
OUSTUFWOJHCUGD-FROCQLDGSA-N
Canonical SMILES
C/C(=C\C=C\C=C\C=C(\C=C/1\C=C(C(=O)O1)/C=C/[C@]1(O)C(C)(C)C[C@@H](C[C@@]1(C)O)O)/C)/C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(=O)C
XLogP
7.660
Hydrogen Bond donors
(Lipinski's definition)
4
Hydrogen Bond Acceptors
(Lipinski's definition)
8
LipinskiFailures
1
Complexity of molecule
0.303
Number of heavy atoms
47
TPSA
(Topological Polar Surface Area) 
133.520 Å2
Source organisms
Corbicula japonica (Ref.221) - Shellfish: bivalve
Rumphella aggregata (Ref.316) - Soft coral
References
  • Ref.221 : Maoka, Takashi; Fujiwara, Yasuhiro; Hashimoto, Keiji; Akimoto, Naoshige, Journal of Agricultural and Food Chemistry (2005), 53(21), 8357-8364. "Carotenoids in Three Species of Corbicula Clams, Corbicula japonica, Corbicula sandai, and Corbicula sp. (Chinese Freshwater Corbicula Clam)".
  • Ref.316 : Liu, Cai-xia; Li, Ping-lin; Tang, Xu-li; Li, Guo-qiang, Zhongguo Haiyang Yaowu (2012), 31(5), 5-10., "Studies on chemical constituents of the south China sea gorgonian rumphella aggregata".
  • CAS
    866025-63-0
    Links to other DB
    MassBank: CA000122

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