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	LMGP10019B9S
Common Name	PA(18:3(9Z,12Z,15Z)/11:0)
Systematic Name	1-(9Z,12Z,15Z-octadecatrienoyl)-2-undecanoyl-sn-glycero-3-phosphate
Synonyms	PA(29:3); PA(11:0_18:3)
Exact Mass	600.3791 (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	C32H57O8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	Diacylglycerophosphates [GP1001]
PubChem Compound ID (CID)	-
InChIKey	VZOXRDFPAKNJDW-ZLOCSMHPSA-N
InChI	InChI=1S/C32H57O8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-22-24-26-31(33)38-28-30 (29-39-41(35,36)37)40-32(34)27-25-23-20-12-10-8-6-4-2/h5,7,11,13,15-16,30H,3-4,6 ,8-10,12,14,17-29H2,1-2H3,(H2,35,36,37)/b7-5-,13-11-,16-15-/t30-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCC)=O)COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)