Structure Database (LMSD)
Common Name
Hydroxychlorobactene glucoside hexadecanoate
Systematic Name
1'-[(6-O-Acyl-b-D-glucopyranosyl)oxy]-1',2'-dihydro-phi,psi-carotene
Synonyms
3D model of Hydroxychlorobactene glucoside hexadecanoate
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
AZBHMZGIIDIQSU-YYDSAQNNSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
C1(C)=C(C)C(/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCCC(C)(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CCCCCCCCCCCCCCC)O2)C)=C(C)C=C1
References
Comments
Imported from http://carotenoiddb.jp/
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Rhodococcus sp.
(#1831)
Actinomycetia
(#1760)
Isolation of a novel carotenoid, OH-chlorobactene glucoside hexadecanoate, and related rare carotenoids from Rhodococcus sp. CIP and their antioxidative activities.,
Biosci Biotechnol Biochem, 2011
Biosci Biotechnol Biochem, 2011
Pubmed ID:
22056433
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
69
Rings
2
Aromatic Rings
1
Rotatable Bonds
33
Van der Waals Molecular Volume
1070.11
Topological Polar Surface Area
107.52
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
7
logP
17.38
Molar Refractivity
295.56
Admin
Created at
17th Nov 2021
Updated at
1st Dec 2021