Structure database (LMSD)

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LM IDLMFA13010011
Common Name1-(O-α-D-galactopyranosyl)-(1,3R,27R)-octaconsanetriol
Systematic Name1-(O-α-D-galactopyranosyl)-(1,3R,27R)-octaconsanetriol
Synonyms-
Exact Mass
604.4914 (neutral)    Calculate m/z:
FormulaC34H68O8
CategoryFatty Acyls [FA]
Main ClassFatty acyl glycosides [FA13]
Sub ClassFatty acyl glycosides of mono- and disaccharides [FA1301]
PubChem CID42607345
InChIKeyNFLSAIRBIHMTCP-KOOBQJHMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C34H68O8/c1-28(36)23-21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22-24-29(37)25-26-41-34-33(40)32(39)31(38)30(27-35)42-34/h28-40H,2-27H2,1H3/t28-,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)CCCCCCCCCCCCCCCCCCCCCCC[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 Atoms42Rings1Aromatic Rings0Rotatable Bonds29
 van der Waals
Molecular Volume
654.72Topological Polar
Surface Area
141.91Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
8
 logP8.48Molar
Refractivity
172.78