Structure database (LMSD)

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LM IDLMFA13010028
Common Name1-(O-α-D-mannopyranosyl)-25-keto-(1,3R,27R)-octacosanetriol
Systematic Name1-(O-α-D-mannopyranosyl)-25-keto-(1,3R,27R)-octacosanetriol
Synonyms-
Exact Mass
618.4707 (neutral)    Calculate m/z:
FormulaC34H66O9
CategoryFatty Acyls [FA]
Main ClassFatty acyl glycosides [FA13]
Sub ClassFatty acyl glycosides of mono- and disaccharides [FA1301]
PubChem CID42607362
InChIKeyPATADSNGNXIWLE-JGEDECQUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C34H66O9/c1-27(36)25-29(38)22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-1
5-17-19-21-28(37)23-24-42-34-33(41)32(40)31(39)30(26-35)43-34/h27-28,30-37,39-41
H,2-26H2,1H3/t27-,28-,30?,31-,32?,33-,34+/m1/s1
SMILESO1C(CO)[C@@H](O)C([C@@H](O)[C@H]1OCC[C@H](O)CCCCCCCCCCCCCCCCCCCCCC(=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 Atoms43Rings1Aromatic Rings0Rotatable Bonds29
 van der Waals
Molecular Volume
660.87Topological Polar
Surface Area
158.98Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
9
 logP7.66Molar
Refractivity
173.17