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Entry
CA00220                                                            

Classification
Carotenoid Name
3"-Hydroxy-2'-isopentylsaproxanthin
IUPAC name (3R,2'S)-2'-(3-hydroxy-3-methylbutyl)-3',4'-didehydro-1',2'-dihydro-beta,psi-carotene-3,1'-diol
Formula
C45H66O3
Molecular Weight 
654.978 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
12
Number of
conjugated multiple bonds 
12
Isomers 
InChI
InChI=1S/C45H66O3/c1-34(20-15-22-36(3)23-17-24-37(4)26-28-40(45(11,12)48)30-31-44(9,10)47)18-13-14-19-35(2)21-16-25-38(5)27-29-42-39(6)32-41(46)33-43(42,7)8/h13-29,40-41,46-48H,30-33H2,1-12H3/b14-13+,20-15+,21-16+,23-17+,28-26+,29-27+,34-18+,35-19+,36-22+,37-24+,38-25+/t40-,41+/m0/s1
InChIKey
CKFPEEHRWANUKZ-CGHVZDKXSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/[C@H](C(O)(C)C)CCC(O)(C)C)\C)\C
XLogP
12.107
Hydrogen Bond donors
(Lipinski's definition)
3
Hydrogen Bond Acceptors
(Lipinski's definition)
3
LipinskiFailures
2
Complexity of molecule
0.053
Number of heavy atoms
48
TPSA
(Topological Polar Surface Area) 
60.690 Å2
Source organisms
Gillisia limnaea strain DSM 15749 (Ref.160) - Bacteroidetes
References
  • Ref.160 : Naoki Takatania, Tomoo Sawabea, Takashi Maokab, Kazuo Miyashitaa, Masashi Hosokawa, Biocatalysis and Agricultural Biotechnology (2015), "Structure of a novel monocyclic carotenoid, 3″-hydroxy-2′-isopentenylsaproxanthin ((3R,2′S)-2′-(3-hydroxy-3-methylbutyl)-3′, 4′-didehydro-1′, 2′-dihydro-β, ψ-carotene-3, 1′-diol), from a flavobacterium Gillisia limnaea strain DSM 15749".
  • CAS

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