Structure Database (LMSD)

Common Name
Hydroxychlorobactene glucoside laurate
Systematic Name
1'-[(6-O-Acyl-b-D-glucopyranosyl)oxy]-1',2'-dihydro-phi,psi-carotene
Synonyms
LM ID
LMPR01070618
Formula
C59H88O7
Exact Mass
Calculate m/z
908.653005
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Chlorobaculum tepidum (#1097)
Chlorobiia (#191410)
New carotenoids from the thermophilic green sulfur bacterium Chlorobium tepidum: 1',2'-dihydro-gamma-carotene, 1',2'-dihydrochlorobactene, and OH-chlorobactene glucoside ester, and the carotenoid composition of different strains.,
Arch Microbiol, 1997
Pubmed ID: 9297463

String Representations

InChiKey (Click to copy)
SBGPMHBQUNCVME-FCGFQEOPSA-N
InChi (Click to copy)
InChI=1S/C59H88O7/c1-12-13-14-15-16-17-18-19-20-21-37-54(60)64-43-53-55(61)56(62)57(63)58(65-53)66-59(10,11)42-27-36-47(5)34-25-33-46(4)32-24-30-44(2)28-22-23-29-45(3)31-26-35-48(6)38-41-52-50(8)40-39-49(7)51(52)9/h22-26,28-35,38-41,53,55-58,61-63H,12-21,27,36-37,42-43H2,1-11H3/b23-22+,30-24+,31-26+,33-25+,41-38+,44-28+,45-29+,46-32+,47-34+,48-35+/t53-,55-,56+,57-,58+/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)CCCCCCCCCCCC)O2)C)=C(C)C=C1

Other Databases

PubChem CID
162900514
Carotenoid ID
CA00714

Calculated Physicochemical Properties

Heavy Atoms 66
Rings 2
Aromatic Rings 1
Rotatable Bonds 30
Van der Waals Molecular Volume 1018.21
Topological Polar Surface Area 107.52
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 16.21
Molar Refractivity 281.71

Admin

Created at
17th Nov 2021
Updated at
1st Dec 2021