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Entry
CA00219                                                            

Classification
Carotenoid Name
2'-Isopentylsaproxanthin
IUPAC name 2'-Isopentyl-3',4'-Didehydro-1',2'-dihydro-beta,psi-carotene-3,1'-diol
Formula
C45H66O2
Molecular Weight 
638.978 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/C45H66O2/c1-34(2)26-29-41(45(11,12)47)30-27-38(6)24-17-23-37(5)22-15-20-35(3)18-13-14-19-36(4)21-16-25-39(7)28-31-43-40(8)32-42(46)33-44(43,9)10/h13-25,27-28,30-31,34,41-42,46-47H,26,29,32-33H2,1-12H3/b14-13+,20-15+,21-16+,23-17+,30-27+,31-28+,35-18+,36-19+,37-22+,38-24+,39-25+
InChIKey
DPLWWCUUIYTESL-LRVRPKNKSA-N
Canonical SMILES
CC(CCC(C(O)(C)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)CC(CC1(C)C)O)\C)\C)/C)/C)/C)C
XLogP
13.861
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
2
Complexity of molecule
0.053
Number of heavy atoms
47
TPSA
(Topological Polar Surface Area) 
40.460 Å2
Source organisms
Jejuia pallidilutea strain 11shimoA1 (Ref.155) - Bacteroidetes
Gillisia limnaea strain DSM 15749 (Ref.160) - Bacteroidetes
References
  • Ref.155 : N. Takatani, K. Nishida, T. Sawabe, T. Maoka, K. Miyashita, M. Hosokawa, Applied Microbiology and Biotechnology (2014), Volume 98, Issue 15, pp 6633-6640, "Identification of a novel carotenoid, 2'-isopentenylsaproxanthin, by Jejuia pallidilutea strain 11shimoA1 and its increased production under alkaline condition".
  • 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".
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