Structure Database (LMSD)

Common Name
12:0-Glc-Cholesterol
Systematic Name
3-O-(6'-O-dodecanoyl-α-D-glucopyranosyl)-cholest-5-en-3β-ol
Synonyms
LM ID
LMST01010399
Formula
Exact Mass
Calculate m/z
730.574755
Status
Active

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Helicobacter rappini (#95150)
Epsilonproteobacteria (#3031852)
Lipid profile of Helicobacter spp.: presence of cholesteryl glucoside as a characteristic feature.,
J Bacteriol, 1996
Pubmed ID: 8606185

String Representations

InChiKey (Click to copy)
ZYKBJURXSSJNSZ-SYZKLSEPSA-N
InChi (Click to copy)
InChI=1S/C45H78O7/c1-7-8-9-10-11-12-13-14-15-19-39(46)50-29-38-40(47)41(48)42(49)43(52-38)51-33-24-26-44(5)32(28-33)20-21-34-36-23-22-35(31(4)18-16-17-30(2)3)45(36,6)27-25-37(34)44/h20,30-31,33-38,40-43,47-49H,7-19,21-29H2,1-6H3/t31-,33+,34+,35-,36+,37+,38-,40-,41+,42-,43+,44+,45-/m1/s1
SMILES (Click to copy)
C1[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CCCCCCCCCCC)O2)CC2=CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@@]([H])(CCCC(C)C)C)[C@@]4(C)CC[C@]3([H])[C@@]2(C)C1

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 5
Aromatic Rings 0
Rotatable Bonds 20
Van der Waals Molecular Volume 781.51
Topological Polar Surface Area 107.52
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 11.69
Molar Refractivity 210.97

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Created at
12th May 2020
Updated at
12th May 2020