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	LMGP10019ABE
Common Name	PA(10:0/20:2(11Z,14Z))
Systematic Name	1-decanoyl-2-(11Z,14Z-eicosadienoyl)-sn-glycero-3-phosphate
Synonyms	PA(30:2); PA(10:0_20:2)
Exact Mass	616.4104 (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	C33H61O8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	Diacylglycerophosphates [GP1001]
PubChem Compound ID (CID)	-
InChIKey	WTHZCSGRJOEQMR-ZJSZFUSOSA-N
InChI	InChI=1S/C33H61O8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-33(35)41 -31(30-40-42(36,37)38)29-39-32(34)27-25-23-21-10-8-6-4-2/h11-12,14-15,31H,3-10,1 3,16-30H2,1-2H3,(H2,36,37,38)/b12-11-,15-14-/t31-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)