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Entry
CA00138                                                            

Classification
Carotenoid Name
3,4,3',4',7',8'-Hexahydrospirilloxanthin
IUPAC name 1,1'-Dimethoxy-1,2,7,8,1',2'-hexahydro-psi,psi-carotene
Formula
C42H66O2
Molecular Weight 
602.948 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9
Number of
conjugated multiple bonds 
9
Isomers 
InChI
InChI=1S/C42H66O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h13-17,21-27,29-30H,18-20,28,31-34H2,1-12H3/b14-13+,23-15+,24-16+,27-17+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+
InChIKey
YHGMOOBZWWOWOW-MRFCJBPOSA-N
Canonical SMILES
COC(CCC/C(=C/CC/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCCC(OC)(C)C)\C)\C)\C)/C)/C)/C)(C)C
XLogP
13.450
Hydrogen Bond donors
(Lipinski's definition)
0
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
2
Complexity of molecule
0.000
Number of heavy atoms
44
TPSA
(Topological Polar Surface Area) 
18.460 Å2
Source organisms
Rhodospirillum rubrum (Ref.337) - Alphaproteobacteria: phototrophic purple bacteria
References
  • Ref.337 : H.C. Malhotra, G. Britton, T.W. Goodwin, Phytochemistry, Volume 9, Issue 11, November 1970, Pages 2369–2375, "The mono- and dimethoxy-carotenoids of diphenylamine-inhibited cultures of rhodospirillum rubrum".
  • CAS
    31159-53-2
    Links to other DB

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