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Entry
CA00829                                                            

Classification
Carotenoid Name
Azafrin
IUPAC name (5R,6R)-5,6-Dihydroxy-5,6-dihydro-10'-apo-beta-caroten-10'-oic acid
Formula
C27H38O4
Molecular Weight 
426.574 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
8 including one carboxylic acid (8 in total)
Number of
conjugated multiple bonds 
8 including one carboxylic acid (8 in total)
Isomers 
InChI
InChI=1S/C27H38O4/c1-21(11-7-8-12-22(2)15-16-24(28)29)13-9-14-23(3)17-20-27(31)25(4,5)18-10-19-26(27,6)30/h7-9,11-17,20,30-31H,10,18-19H2,1-6H3,(H,28,29)/b8-7+,13-9+,16-15+,20-17+,21-11+,22-12+,23-14+/t26-,27-/m1/s1
InChIKey
NYWCITDWPAZNBU-DYISAODMSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C(=O)O)/C)/C=C/C=C(/C=C/[C@@]1(O)C(C)(C)CCC[C@@]1(C)O)\C
XLogP
6.284
Hydrogen Bond donors
(Lipinski's definition)
3
Hydrogen Bond Acceptors
(Lipinski's definition)
4
LipinskiFailures
1
Complexity of molecule
0.087
Number of heavy atoms
31
TPSA
(Topological Polar Surface Area) 
77.760 Å2
Source organisms
Alectra parasitica var. chitrakutensis (Ref.231) - Land plant
References
  • Ref.231 : Agrawal, Poonam; Laddha, Kirti; Tiwari, Ashok, Agrawal, Poonam; Laddha, Kirti; Tiwari, Ashok., "Isolation and HPLC method development of azafrin from Alectra parasitica var. chitrakutensis".
  • CAS
    507-61-9
    Links to other DB
    KNApSAcK: C00003761

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