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Entry
CA00712                                                            

Classification
Carotenoid Name
Hydroxychlorobactene glucoside hexadecanoate
IUPAC name 1'-[(6-O-Acyl-b-D-glucopyranosyl)oxy]-1',2'-dihydro-phi,psi-carotene
Formula
C62H94O7
Molecular Weight 
951.372 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
13
Number of
conjugated multiple bonds 
13
Isomers 
InChI
InChI=1S/C62H94O7/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-40-57(63)67-46-56-58(64)59(65)60(66)61(68-56)69-62(10,11)45-30-39-50(5)37-28-36-49(4)35-27-33-47(2)31-25-26-32-48(3)34-29-38-51(6)41-44-55-53(8)43-42-52(7)54(55)9/h25-29,31-38,41-44,56,58-61,64-66H,12-24,30,39-40,45-46H2,1-11H3/b26-25+,33-27+,34-29+,36-28+,44-41+,47-31+,48-32+,49-35+,50-37+,51-38+/t56-,58-,59+,60-,61+/m1/s1
InChIKey
AZBHMZGIIDIQSU-YYDSAQNNSA-N
Canonical SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](OC(CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/c2c(C)ccc(c2C)C)\C)\C)/C)/C)/C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O
XLogP
21.890
Hydrogen Bond donors
(Lipinski's definition)
3
Hydrogen Bond Acceptors
(Lipinski's definition)
7
LipinskiFailures
2
Complexity of molecule
0.227
Number of heavy atoms
69
TPSA
(Topological Polar Surface Area) 
105.450 Å2
Source organisms
Rhodococcus sp. CIP (Ref.168) - Actinobacteria
References
  • Ref.168 : Ayako Osawa, Asami Kasahara, Shoko Matsuoka, Soeren Gassel, Gerhard Sandman, and Kazutoshi Shindo, Biosci, Biotechnol, Biochem, 75 (11), pp. 2142-2147, (2011), "Isolation of a Novel Carotenoid, OH-chlorobactene Glucoside Hexadecanoate, and Related Rare Carotenoids from Rhodococcus sp. CIP and Their Antioxidative Activities".
  • CAS
    1380297-76-6
    Links to other DB

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