In-Silico Structure database (LMISSD)

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LM IDLMGP04029AA4
Common NamePG(O-14:0/18:3(6Z,9Z,12Z))
Systematic Name1-tetradecyl-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phospho-(1'-sn-
glycerol)
SynonymsPG(O-32:3); PG(O-14:0/18:3)
Exact Mass
702.4836 (neutral)    Calculate m/z:
FormulaC38H71O9P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoglycerols [GP04]
Sub Class1-alkyl,2-acylglycerophosphoglycerols [GP0402]
PubChem Compound ID (CID)-
InChIKeyKWHJBSQVRAVLDW-DSVPEOJSSA-N
InChIInChI=1S/C38H71O9P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-38(41)47-37(35
-46-48(42,43)45-33-36(40)32-39)34-44-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,1
3,17-18,20,22,36-37,39-40H,3-10,12,14-16,19,21,23-35H2,1-2H3,(H,42,43)/b13-11-,1
8-17-,22-20-/t36-,37+/m0/s1
SMILES[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)COCCCCCC
CCCCCCCC
MS Spectra-      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)