Structure database (LMSD)

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LM IDLMFA13010014
Common Name1-(O-α-D-glucopyranosyl)-(1,3R,25S,27R)-octacosanetetrol
Systematic Name1-(O-α-D-glucopyranosyl)-(1,3R,25S,27R)-octacosanetetrol
Synonyms-
Exact Mass
620.4863 (neutral)    Calculate m/z:
FormulaC34H68O9
CategoryFatty Acyls [FA]
Main ClassFatty acyl glycosides [FA13]
Sub ClassFatty acyl glycosides of mono- and disaccharides [FA1301]
PubChem CID101916310
InChIKeyYTSUVFCOVQACBU-QZKCOOTNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C34H68O9/c1-27(36)25-29(38)22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-28(37)23-24-42-34-33(41)32(40)31(39)30(26-35)43-34/h27-41H,2-26H2,1H3/t27-,28-,29+,30-,31-,32+,33-,34+/m1/s1
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SMILES
O([C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)CC[C@H](O)CCCCCCCCCCCCCCCCCCCCC[C@H](O)C[C@H](O)C
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StatusActive
SpeciesCyanobacteria
CommentsSubmitted by Henry Boumann, Netherlands
ReferencesHeterocyst 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
Calculated physicochemical properties (?):
 Heavy Atoms43Rings1Aromatic Rings0Rotatable Bonds29
 van der Waals
Molecular Volume
663.51Topological Polar
Surface Area
162.14Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
9
 logP7.74Molar
Refractivity
174.68