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Entry
CA00914                                                            

Classification
Carotenoid Name

IUPAC name 2-(4-Hydroxy-3-methylbut-2-enyl)-beta,beta-carotene
Formula
C45H64O
Molecular Weight 
620.962 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/C45H64O/c1-34(19-14-21-36(3)25-30-42-39(6)23-16-32-44(42,8)9)17-12-13-18-35(2)20-15-22-37(4)26-31-43-40(7)27-29-41(45(43,10)11)28-24-38(5)33-46/h12-15,17-22,24-26,30-31,41,46H,16,23,27-29,32-33H2,1-11H3/b13-12+,19-14+,20-15+,30-25+,31-26+,34-17+,35-18+,36-21+,37-22+,38-24+
InChIKey
SDTZNQHDTVPGJI-JDIZYMGJSA-N
Canonical SMILES
OC/C(=C/CC1CCC(=C(C1(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C)/C)C)/C
XLogP
14.719
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
1
LipinskiFailures
2
Complexity of molecule
0.273
Number of heavy atoms
46
TPSA
(Topological Polar Surface Area) 
20.230 Å2
Source organisms
Micrococcus luteus  - Actinobacteria: normal inhabitant of human, same as Micrococcus lysodeikticus
References

CAS
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Links to other DB

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