Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA13010013
Common Name1-(O-α-D-glucopyranosyl)-(1,3R,27S,29R)-triacontanetetrol
Systematic Name1-(O-α-D-glucopyranosyl)-(1,3R,27S,29R)-triacontanetetrol
Synonyms-
Exact Mass
648.5176 (neutral)    Calculate m/z:
FormulaC36H72O9
CategoryFatty Acyls [FA]
Main ClassFatty acyl glycosides [FA13]
Sub ClassFatty acyl glycosides of mono- and disaccharides [FA1301]
PubChem CID42607347
InChIKeyDHAXBTRAOIDWEZ-QBNYLGGQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C36H72O9/c1-29(38)27-31(40)24-22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-1
3-15-17-19-21-23-30(39)25-26-44-36-35(43)34(42)33(41)32(28-37)45-36/h29-43H,2-28
H2,1H3/t29-,30-,31+,32?,33-,34?,35+,36+/m1/s1
SMILESO1C(CO)[C@@H](O)C([C@H](O)[C@H]1OCC[C@H](O)CCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C[C@H]
(O)C)O
StatusActive
SpeciesCyanobacteria
CommentsSubmitted by Henry Boumann, Netherlands
ReferencesGambacorta et al. Phytochemistry, 1998, 48(5), 801-805
Calculated physicochemical properties (?):
 Heavy Atoms45Rings1Aromatic Rings0Rotatable Bonds31
 van der Waals
Molecular Volume
698.11Topological Polar
Surface Area
162.14Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
9
 logP8.52Molar
Refractivity
183.91