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	LMGP05019AJL
Common Name	PGP(14:0/13:0)
Systematic Name	1-tetradecanoyl-2-tridecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'- phosphate)
Synonyms	PGP(27:0); PGP(13:0_14:0)
Exact Mass	732.3979 (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	C33H66O13P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	Diacylglycerophosphoglycerophosphates [GP0501]
PubChem Compound ID (CID)	-
InChIKey	BVAYBXVCBPOFLD-IOWSJCHKSA-N
InChI	InChI=1S/C33H66O13P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-32(35)42-28-31(29-45-48( 40,41)44-27-30(34)26-43-47(37,38)39)46-33(36)25-23-21-19-16-14-12-10-8-6-4-2/h30 -31,34H,3-29H2,1-2H3,(H,40,41)(H2,37,38,39)/t30-,31+/m0/s1
SMILES	[H][C@](O)(COP(O)(O)=O)COP(OC[C@]([H])(OC(CCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCC)=O)( =O)O
MS Spectra	-
Status	Active (generated by computational methods)