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Entry
CA00554                                                            

Classification
Carotenoid Name
Guaraxanthin
IUPAC name 3,3'-Dihydroxy-7,8-dihydro-beta,beta-carotene-4,4'-dione
Formula
C40H54O4
Molecular Weight 
598.832 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
13 including two ketones (13 in total)
Number of
conjugated multiple bonds 
13 including two ketones (13 in total)
Isomers 
InChI
InChI=1S/C40H54O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-21,23,35-36,41-42H,22,24-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,27-15+,28-16+,29-19+,30-20+
InChIKey
TTXKDVNLLOKANT-OFMUGVRZSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)C(CC1(C)C)O)/C)/C)/C=C/C=C(/CCC1=C(C)C(=O)C(CC1(C)C)O)\C
XLogP
9.408
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
4
LipinskiFailures
2
Complexity of molecule
0.306
Number of heavy atoms
44
TPSA
(Topological Polar Surface Area) 
74.600 Å2
Source organisms

References

CAS
10340-20-2
Links to other DB

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