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Entry
CA00878                                                            

Classification
Carotenoid Name
Xanthoxic acid;
Xanthoxin acid;
(-)-Xanthoxic acid
IUPAC name (3S,5R,6S,9Z)-3-Hydroxy-4,5-hydro-5,6-epoxy-11-apo-beta-caroten-11-oic acid
Formula
C15H22O4
Molecular Weight 
266.326 g/mol
Structure      Search similar carotenoids

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/C15H22O4/c1-10(7-12(17)18)5-6-15-13(2,3)8-11(16)9-14(15,4)19-15/h5-7,11,16H,8-9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t11-,14+,15-/m0/s1
InChIKey
XTFOFYSQUZTRGJ-SAZLWWCESA-N
Canonical SMILES
OC(=O)/C=C(\C=C\[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C
XLogP
1.589
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
4
LipinskiFailures
0
Complexity of molecule
0.171
Number of heavy atoms
19
TPSA
(Topological Polar Surface Area) 
70.060 Å2
Source organisms

References

CAS
50898-52-7
Links to other DB
KEGG COMPOUND: C13454

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