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Entry
CA00534                                                            

Classification
Carotenoid Name
Erythroxanthin
IUPAC name (3S,2'R,3'R)-3,2',3'-Trihydroxy-beta,beta-caroten-4-one
Formula
C40H54O4
Molecular Weight 
598.832 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
12 including one ketone (12 in total)
Number of
conjugated multiple bonds 
12 including one ketone (12 in total)
Isomers 
InChI
InChI=1S/C40H54O4/c1-27(17-13-19-29(3)21-23-33-31(5)25-35(41)38(44)40(33,9)10)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)37(43)36(42)26-39(34,7)8/h11-24,35-36,38,41-42,44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36+,38+/m1/s1
InChIKey
BXNQAFXAAGMCRJ-DKRKRNALSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C[C@H]([C@@H](C1(C)C)O)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)C(=O)[C@H](CC1(C)C)O)\C
XLogP
8.896
Hydrogen Bond donors
(Lipinski's definition)
3
Hydrogen Bond Acceptors
(Lipinski's definition)
4
LipinskiFailures
1
Complexity of molecule
0.306
Number of heavy atoms
44
TPSA
(Topological Polar Surface Area) 
77.760 Å2
Source organisms

References

CAS
-
Links to other DB
LipidBank: VCA1064
ProCarDB: C0281

   Search other references with Google Scholar