Structure Database (LMSD)

Common Name
1-(O-alpha-D-glucopyranosyl)-3-keto-(1,27R,29R)-triacontanetriol
Systematic Name
1-(O-α-D-glucopyranosyl)-3-keto-(1,27R,29R)-triacontanetriol
Synonyms
LM ID
LMFA13010022
Formula
C36H70O9
Exact Mass
Calculate m/z
646.501985
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty acyl glycosides [FA13]
Fatty acyl glycosides of mono- and disaccharides [FA1301]

References

Comments
Submitted by Henry Boumann, Netherlands

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Tolypothrix tenuis (#457083)
Cyanophyceae (#3028117)
Heterocyst glycolipids from nitrogen-fixing cyanobacteria other than nostocaceae,
Phytochemistry, 1998

String Representations

InChiKey (Click to copy)
BXSJJRMGKHORST-NLQNCNHRSA-N
InChi (Click to copy)
InChI=1S/C36H70O9/c1-29(38)27-31(40)24-22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-23-30(39)25-26-44-36-35(43)34(42)33(41)32(28-37)45-36/h29,31-38,40-43H,2-28H2,1H3/t29-,31+,32-,33-,34+,35-,36+/m1/s1
SMILES (Click to copy)
O([C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)CCC(=O)CCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C[C@H](O)C

Other Databases

PubChem CID
42607356

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 1
Aromatic Rings 0
Rotatable Bonds 31
Van der Waals Molecular Volume 695.47
Topological Polar Surface Area 158.98
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 9
logP 8.44
Molar Refractivity 182.40

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Created at
-
Updated at
9th Apr 2021