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Entry
CA00545                                                            

Classification
Carotenoid Name
4'-Hydroxy-3-oxoechinenone
IUPAC name 3,4'-Dihydroxy-2,3-didehydro-beta,beta-caroten-4-one
Formula
C40H52O3
Molecular Weight 
580.816 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
13 including one ketone (13 in total)
Number of
conjugated multiple bonds 
13 including one ketone (13 in total)
Isomers 
InChI
InChI=1S/C40H52O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)38(43)37(42)27-40(35,9)10/h11-24,27,36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+
InChIKey
BXSGNHPXESBBDB-ROKXECAJSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(O)CCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)C(=O)C(=CC1(C)C)O)\C
XLogP
11.336
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
3
LipinskiFailures
1
Complexity of molecule
0.316
Number of heavy atoms
43
TPSA
(Topological Polar Surface Area) 
57.530 Å2
Source organisms
Protosiphon botryoides  - Green alga: Chlamydomonadales
References

CAS
58720-56-2
Links to other DB

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