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Entry
CA01061                                                            

Classification
Carotenoid Name
Dihydrophaseic acid;
Dihydroxy-phaseic acid
IUPAC name (3R,6S,9Z)-3,6-dihydroxy-16,5-epoxy-11-apo-epsilon-caroten-11-oic acid
Formula
C15H22O5
Molecular Weight 
282.326 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
3 including one carboxylic acid (3 in total)
Number of
conjugated multiple bonds 
3 including one carboxylic acid (3 in total)
Isomers 
InChI
InChI=1S/C15H22O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,11,16,19H,7-9H2,1-3H3,(H,17,18)/b5-4+,10-6-/t11-,13+,14+,15-/m0/s1
InChIKey
XIVFQYWMMJWUCD-VSTJRZLJSA-N
Canonical SMILES
OC(=O)/C=C(\C=C\[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@H](C2)O)/C
XLogP
0.457
Hydrogen Bond donors
(Lipinski's definition)
3
Hydrogen Bond Acceptors
(Lipinski's definition)
5
LipinskiFailures
0
Complexity of molecule
0.190
Number of heavy atoms
20
TPSA
(Topological Polar Surface Area) 
86.990 Å2
Source organisms

References

CAS

Links to other DB
KEGG COMPOUND: C15971

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