Structure database (LMSD)

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LM IDLMFA13010031
Common Name1-(O-α-D-mannopyranosyl)-29-keto-(1,3R,31R)-dotriacontanetriol
Systematic Name1-(O-α-D-mannopyranosyl)-29-keto-(1,3R,31R)-dotriacontanetriol
Synonyms-
Exact Mass
674.5333 (neutral)    Calculate m/z:
FormulaC38H74O9
CategoryFatty Acyls [FA]
Main ClassFatty acyl glycosides [FA13]
Sub ClassFatty acyl glycosides of mono- and disaccharides [FA1301]
PubChem CID42607365
InChIKeyJDZCCUPQBXSRFJ-UMSNNPMJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C38H74O9/c1-31(40)29-33(42)26-24-22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-1
1-13-15-17-19-21-23-25-32(41)27-28-46-38-37(45)36(44)35(43)34(30-39)47-38/h31-32
,34-41,43-45H,2-30H2,1H3/t31-,32-,34?,35-,36?,37-,38+/m1/s1
SMILESO1C(CO)[C@@H](O)C([C@@H](O)[C@H]1OCC[C@H](O)CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C[C@H]
(O)C)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms47Rings1Aromatic Rings0Rotatable Bonds33
 van der Waals
Molecular Volume
730.07Topological Polar
Surface Area
158.98Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
9
 logP9.22Molar
Refractivity
191.64