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Entry
CA00533                                                            

Classification
Carotenoid Name
2,3-Dihydroxyechinenone
IUPAC name (2,3-trans)-2,3-Dihydroxy-beta,beta-caroten-4-one
Formula
C40H54O3
Molecular Weight 
582.832 g/mol
Structure   
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/C40H54O3/c1-28(18-13-20-30(3)23-25-34-32(5)22-15-27-39(34,7)8)16-11-12-17-29(2)19-14-21-31(4)24-26-35-33(6)36(41)37(42)38(43)40(35,9)10/h11-14,16-21,23-26,37-38,42-43H,15,22,27H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,28-16+,29-17+,30-20+,31-21+
InChIKey
ATZSDDALXBKOQD-OAFLIELJSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)C(=O)C(C(C1(C)C)O)O)\C
XLogP
11.192
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
3
LipinskiFailures
1
Complexity of molecule
0.309
Number of heavy atoms
43
TPSA
(Topological Polar Surface Area) 
57.530 Å2
Source organisms

References

CAS
62837-45-0
Links to other DB
KNApSAcK: C00023002

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