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Entry
CA00506                                                            

Classification
Carotenoid Name
2-Hydroxyadonixanthin
IUPAC name (2R,3S,3'R)-2,3,3'-Trihydroxy-beta,beta-caroten-4-one
Formula
C40H54O4
Molecular Weight 
598.832 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/C40H54O4/c1-27(17-13-19-29(3)21-23-34-31(5)25-33(41)26-39(34,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-35-32(6)36(42)37(43)38(44)40(35,9)10/h11-24,33,37-38,41,43-44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t33-,37-,38+/m1/s1
InChIKey
GCRJKTDIGQEUQY-RVIZCKFJSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)[C@H]([C@@H](C1(C)C)O)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)O)\C
XLogP
9.107
Hydrogen Bond donors
(Lipinski's definition)
3
Hydrogen Bond Acceptors
(Lipinski's definition)
4
LipinskiFailures
1
Complexity of molecule
0.306
Number of heavy atoms
44
TPSA
(Topological Polar Surface Area) 
77.760 Å2
Source organisms
Brevundimonas sp. strain SD212  - Alphaproteobacteria: nonphototrophic marine bacterium
References

CAS
174206-06-5
Links to other DB
LipidBank: VCA1176
ProCarDB: C0283

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