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Entry
CA00394                                                            

Classification
Carotenoid Name
2,3,2'-Trihydroxy-β-carotene;
2,3,2'-Trihydroxy-beta-carotene
IUPAC name beta,beta-Carotene-2,3,2'-triol
Formula
C40H56O3
Molecular Weight 
584.848 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
11
Number of
conjugated multiple bonds 
11
Isomers 
InChI
InChI=1S/C40H56O3/c1-28(17-13-19-30(3)21-24-34-32(5)23-26-37(42)39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-25-35-33(6)27-36(41)38(43)40(35,9)10/h11-22,24-25,36-38,41-43H,23,26-27H2,1-10H3/b12-11+,17-13+,18-14+,24-21+,25-22+,28-15+,29-16+,30-19+,31-20+
InChIKey
GYEGVAXVPNDOLO-ZFWOKMFMSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCC(C1(C)C)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)CC(C(C1(C)C)O)O)\C
XLogP
8.908
Hydrogen Bond donors
(Lipinski's definition)
3
Hydrogen Bond Acceptors
(Lipinski's definition)
3
LipinskiFailures
1
Complexity of molecule
0.303
Number of heavy atoms
43
TPSA
(Topological Polar Surface Area) 
60.690 Å2
Source organisms
Rhizobium lupini  - Alphaproteobacteria: root nodule bacterium
References

CAS
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