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Entry
CA00978                                                            

Classification
Carotenoid Name
7',8'-Didehydrodeepoxyneoxanthin
IUPAC name (3S,5R,3'R)-6,7,7',8'-tetradehydro-beta,beta-carotene-3,5,3'-triol
Formula
C40H54O3
Molecular Weight 
582.832 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
8
Number of
conjugated multiple bonds 
10
Isomers 
InChI
InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37-39(8,9)27-35(42)28-40(37,10)43/h11-20,22,34-35,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,29-15+,30-16+,31-19+,32-20+/t24?,34-,35+,40-/m1/s1
InChIKey
WHDXZXVBNOLRCU-XXZDAVLJSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C#CC1=C(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)O)\C
XLogP
11.085
Hydrogen Bond donors
(Lipinski's definition)
3
Hydrogen Bond Acceptors
(Lipinski's definition)
3
LipinskiFailures
1
Complexity of molecule
0.309
Number of heavy atoms
43
TPSA
(Topological Polar Surface Area) 
60.690 Å2
Source organisms
Corbicula japonica (Ref.221) - Shellfish: bivalve
Corbicula sandai (Ref.221) - Shellfish: bivalve
Corbicula clam (Ref.221) - Shellfish: bivalve
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)".
  • CAS
    865866-07-5
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