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
Status
Active
Exact Mass
Calculate m/z
646.501985
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

References

Reference
Heterocyst glycolipids from nitrogen-fixing cyanobacteria other than nostocaceae
Gambacorta et al. Phytochemistry, 1998, 48(5), 801-805
DOI: 10.1016/S0031-9422(97)00954-0
Comments
Submitted by Henry Boumann, Netherlands

Taxonomy Information

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

Other Databases

PubChem CID

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