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	LMGP10019AAE
Common Name	PA(10:0/14:0)
Systematic Name	1-decanoyl-2-tetradecanoyl-sn-glycero-3-phosphate
Synonyms	PA(24:0); PA(10:0_14:0)
Exact Mass	536.3478 (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	C27H53O8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	Diacylglycerophosphates [GP1001]
PubChem Compound ID (CID)	-
InChIKey	XKOAMGYRGHGUOB-RUZDIDTESA-N
InChI	InChI=1S/C27H53O8P/c1-3-5-7-9-11-12-13-14-16-18-20-22-27(29)35-25(24-34-36(30,31 )32)23-33-26(28)21-19-17-15-10-8-6-4-2/h25H,3-24H2,1-2H3,(H2,30,31,32)/t25-/m1/s 1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCCCC)=O)COC(CCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)