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Entry
CA00289                                                            

Classification
Carotenoid Name
Gelliodesxanthin
IUPAC name 3-Hydroxy-4-oxo-3',4'-didehydro-2'-apo-beta,psi-caroten-2'-al
Formula
C37H46O3
Molecular Weight 
538.738 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
14 including one ketone and one aldehyde (14 in total)
Number of
conjugated multiple bonds 
14 including one ketone and one aldehyde (14 in total)
Isomers 
InChI
InChI=1S/C37H46O3/c1-28(17-11-19-30(3)20-12-21-31(4)23-14-26-38)15-9-10-16-29(2)18-13-22-32(5)24-25-34-33(6)36(40)35(39)27-37(34,7)8/h9-26,35,39H,27H2,1-8H3/b10-9+,17-11+,18-13+,20-12+,23-14+,25-24+,28-15+,29-16+,30-19+,31-21+,32-22+
InChIKey
VFPVMIPMYVASLR-TUCGVVRASA-N
Canonical SMILES
O=C/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)C(=O)C(CC1(C)C)O)\C)\C)/C)/C)/C
XLogP
9.850
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
3
LipinskiFailures
2
Complexity of molecule
0.070
Number of heavy atoms
40
TPSA
(Topological Polar Surface Area) 
54.370 Å2
Source organisms
Gelliodes callista (Ref.253) - Sea sponge
References
  • Ref.253 : Tanaka, Yoshito; Inoue, Tsuyoshi, Nippon Suisan Gakkaishi¬†(1987),¬†53(7),¬†1271-3., "new aldehydic carotenoid gelliodesxanthin from sea sponge Gelliodes callista".
  • CAS
    111536-19-7
    Links to other DB
    KNApSAcK: C00023102

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