Structure Database (LMSD)

Common Name
OH-Chlorobactene glucoside laurate
Systematic Name
1'-[(6-O-lauryl-β-D-glucopyranosyl)oxy]-1',2'-dihydro-β,psi-carotene
Synonyms
LM ID
LMPR01070167
Formula
C58H86O7
Exact Mass
Calculate m/z
894.637355
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

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)
NXEFUAFHBLRHFO-WHXPNOMKSA-N
InChi (Click to copy)
InChI=1S/C58H86O7/c1-12-13-14-15-16-17-18-19-20-36-53(59)63-42-52-54(60)55(61)56(62)57(64-52)65-58(10,11)41-26-35-46(5)33-24-32-45(4)31-23-29-43(2)27-21-22-28-44(3)30-25-34-47(6)37-40-51-49(8)39-38-48(7)50(51)9/h21-25,27-34,37-40,52,54-57,60-62H,12-20,26,35-36,41-42H2,1-11H3/b22-21+,29-23+,30-25+,32-24+,40-37+,43-27+,44-28+,45-31+,46-33+,47-34+/t52-,54-,55+,56-,57+/m1/s1
SMILES (Click to copy)
C1(C)=C(C)C=CC(C)=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)/CCCC(O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)COC(CCCCCCCCCCC)=O)(C)C

Other Databases

LIPIDBANK ID
VCA1085
PubChem CID
102427360

Calculated Physicochemical Properties

Heavy Atoms 65
Rings 2
Aromatic Rings 1
Rotatable Bonds 29
Van der Waals Molecular Volume 1000.91
Topological Polar Surface Area 107.52
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 15.82
Molar Refractivity 277.09

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Created at
-
Updated at
1st Mar 2021