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Entry
CA00929                                                            

Classification
Carotenoid Name
C.p.473
IUPAC name (2R,2'S)-2-(4-Hydroxy-3-methylbut-2-enyl)-2'-(3-methylbut-2-enyl)-3',4'-didehydro-1',2'-dihydro-beta,psi-caroten-1'-ol
Formula
C50H72O2
Molecular Weight 
705.076 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/C50H72O2/c1-38(2)27-32-47(50(12,13)52)34-28-42(6)25-18-24-41(5)23-16-21-39(3)19-14-15-20-40(4)22-17-26-43(7)30-36-48-45(9)31-35-46(49(48,10)11)33-29-44(8)37-51/h14-30,34,36,46-47,51-52H,31-33,35,37H2,1-13H3/b15-14+,21-16+,22-17+,24-18+,34-28+,36-30+,39-19+,40-20+,41-23+,42-25+,43-26+,44-29+/t46-,47-/m0/s1
InChIKey
ILPGXKRLKPWUDA-DZROYIDSSA-N
Canonical SMILES
OC/C(=C/C[C@H]1CCC(=C(C1(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/[C@@H](C(O)(C)C)CC=C(C)C)\C)\C)\C)/C)/C)C)/C
XLogP
15.074
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
2
Complexity of molecule
0.048
Number of heavy atoms
52
TPSA
(Topological Polar Surface Area) 
40.460 Å2
Source organisms
Corynebacterium poinsettiae (Ref.386) - Actinobacteria
References
  • Ref.386 : Andrewes, Arthur G.; Liaaen-Jensen, Synnoeve, Tetrahedron Letters (1984), 25(11), 1191-4., "C50 carotenoids.  Part 21.  Revision of the structures of the bacterial C50-carotenoids C.p. 450 and C.p. 473".
  • CAS
    90139-11-0
    Links to other DB
    KNApSAcK: C00023083

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