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Entry
CA00334                                                            

Classification
Carotenoid Name
Dihydroxypirardixanthin;
4,4'-dihydroxypirardixanthin
IUPAC name (4S,5S,6S,4'S,5'S,6'S)-5,6,5',6',-Tetrahydro-beta,beta-carotene-4,4'-diol
Formula
C40H58O2
Molecular Weight 
570.864 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
10
Number of
conjugated multiple bonds 
10
Isomers 
InChI
InChI=1S/C40H58O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24,33,35,37-38,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,35?,37-,38-/m0/s1
InChIKey
NBVLTLNEPSZSSA-LBEFLSIMSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)[C@@H](O)CCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1[C@H](C)[C@@H](O)CCC1(C)C)\C
XLogP
11.713
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
1
Complexity of molecule
0.300
Number of heavy atoms
42
TPSA
(Topological Polar Surface Area) 
40.460 Å2
Source organisms
Fusinus perplexus (Ref.442) - Shellfish: univalve shell
References
  • Ref.442 : Kiyoshi Katagiri, Takashi Maoka, Takao Matsuno, COMPARATIVE BIOCHEMISTRY AND PHYSIOLOGY. B, COMPARATIVE BIOCHEMISTRY, 84(4):473-476 ยท JANUARY 1986, "Carotenoids of shell fishes-VIII. Comparative biochemical studies of carotenoids in three species of spindleshell, Fusinus perplexus, F.p. ferrugineus and F. forceps".
  • CAS
    364062-36-2
    Links to other DB
    KNApSAcK: C00045496

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