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Entry
CA00477                                                            

Classification
Carotenoid Name
(2S)-2-Hydroxy-β-echinenone;
(2S)-2-Hydroxy-beta-echinenone
IUPAC name (2S)-2-Hydroxy-beta,beta-carotene-4-one
Formula
C40H54O2
Molecular Weight 
566.832 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/C40H54O2/c1-29(18-13-20-31(3)23-25-35-33(5)22-15-27-39(35,7)8)16-11-12-17-30(2)19-14-21-32(4)24-26-36-34(6)37(41)28-38(42)40(36,9)10/h11-14,16-21,23-26,38,42H,15,22,27-28H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,29-16+,30-17+,31-20+,32-21+/t38-/m0/s1
InChIKey
YNDBJOCMPASMJA-JUMLORIRSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)C[C@@H](C1(C)C)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C
XLogP
11.098
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
1
Complexity of molecule
0.312
Number of heavy atoms
42
TPSA
(Topological Polar Surface Area) 
37.300 Å2
Source organisms
Stenopsyche griseipennis  - Insect: caddisfly
Hydropsyche ulmeri  - Insect: caddisfly
References

CAS
125516-43-0
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