Structure database (LMSD)
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  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSL01020001
Common NameLipid X
Systematic Name2,3-bis-(3R-hydroxy-tetradecanoyl)-αD-glucosamine-1-phosphate
Synonyms-
Exact Mass
711.4323 (neutral)    Calculate m/z:
FormulaC34H66NO12P
CategorySaccharolipids [SL]
Main ClassAcylaminosugars [SL01]
Sub ClassDiacylaminosugars [SL0102]
PubChem CID123907
CHEBI ID16942
InChIKeyHEHQDWUWJVPREQ-XQJZMFRCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C34H66NO12P/c1-3-5-7-9-11-13-15-17-19-21-26(37)23-29(39)35-31-33(32(41)28(25-36)45-34(31)47-48(42,43)44)46-30(40)24-27(38)22-20-18-16-14-12-10-8-6-4-2/h26-28,31-34,36-38,41H,3-25H2,1-2H3,(H,35,39)(H2,42,43,44)/t26-,27-,28-,31-,32-,33-,34-/m1/s1
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SMILES
O(P(=O)(O)O)[C@@H]1[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H](O)[C@@H](CO)O1
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MS StandardView lipid standard
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms48Rings1Aromatic Rings0Rotatable Bonds30
 van der Waals
Molecular Volume		715.43Topological Polar
Surface Area		214.38Hydrogen
Bond Donors		7Hydrogen
Bond Acceptors		13
 logP7.54Molar
Refractivity		185.43