In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMGP05019AE1
Common Name	PGP(12:0/14:1(9Z))
Systematic Name	1-dodecanoyl-2-(9Z-tetradecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol-3'- phosphate)
Synonyms	PGP(26:1); PGP(12:0_14:1)
Exact Mass	716.3666 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C32H62O13P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	Diacylglycerophosphoglycerophosphates [GP0501]
PubChem Compound ID (CID)	-
InChIKey	NBUTWYLBDCWUHY-UJWMCUGQSA-N
InChI	InChI=1S/C32H62O13P2/c1-3-5-7-9-11-13-14-16-18-20-22-24-32(35)45-30(27-41-31(34) 23-21-19-17-15-12-10-8-6-4-2)28-44-47(39,40)43-26-29(33)25-42-46(36,37)38/h9,11, 29-30,33H,3-8,10,12-28H2,1-2H3,(H,39,40)(H2,36,37,38)/b11-9-/t29-,30+/m0/s1
SMILES	[H][C@](O)(COP(O)(O)=O)COP(OC[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)COC(CCCCCCCCCCC)=O )(=O)O
MS Spectra	-
Status	Active (generated by computational methods)