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Entry
CA00019                                                            

Classification
Carotenoid Name
Glucopyranosyl-1-O-(4,4'-diapo-7',8',11',12'-tetrahydrolycopen-4-oate)-6-O-(2-methylbutanoate)
IUPAC name 4-[(6-O-11-tetranoyl-b-D-glucopyranosyl)oxy]-7',8'-dihydro-4,4'-diapo-psi,psi-carotene-4-oic acid
Formula
C41H60O8
Molecular Weight 
680.89 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
8 including one ketone (8 in total)
Number of
conjugated multiple bonds 
8 including one ketone (8 in total)
Isomers 
InChI
InChI=1S/C41H60O8/c1-28(2)16-12-19-32(7)22-13-20-30(5)17-10-11-18-31(6)21-14-23-33(8)24-15-25-34(9)40(46)49-41-39(45)38(44)37(43)35(48-41)27-47-36(42)26-29(3)4/h10-11,14-18,21-25,29,35,37-39,41,43-45H,12-13,19-20,26-27H2,1-9H3/b11-10+,21-14+,24-15+,30-17+,31-18+,32-22+,33-23+,34-25+/t35-,37-,38+,39-,41+/m1/s1
InChIKey
DESMTXYDFVNXDC-JFQCTCNVSA-N
Canonical SMILES
CC(CC(=O)OC[C@H]1O[C@@H](OC(=O)/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)[C@@H]([C@H]([C@@H]1O)O)O)C
XLogP
9.906
Hydrogen Bond donors
(Lipinski's definition)
3
Hydrogen Bond Acceptors
(Lipinski's definition)
8
LipinskiFailures
2
Complexity of molecule
0.055
Number of heavy atoms
49
TPSA
(Topological Polar Surface Area) 
122.520 Å2
Source organisms
Staphylococcus epidermidis (Ref.75) - Firmicutes - Bacilli
References
  • Ref.75 : Marshall, John H.; Wilmoth, Gregory H., Journal of Bacteriology (1981), 147(3), 900-13., "Pigments of Staphylococcus aureus, a series of triterpenoid carotenoids".
  • CAS
    100330-90-3
    Links to other DB

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