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	LMGP10029AGY
Common Name	PA(O-16:0/31:0)
Systematic Name	1-hexadecyl-2-hentriacontanoyl-sn-glycero-3-phosphate
Synonyms	PA(O-47:0); PA(O-16:0/31:0)
Exact Mass	844.7285 (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	C50H101O7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	1-alkyl,2-acylglycerophosphates [GP1002]
PubChem Compound ID (CID)	-
InChIKey	NTHXPLSABFUOPJ-ANFMRNGASA-N
InChI	InChI=1S/C50H101O7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-3 1-32-33-35-37-39-41-43-45-50(51)57-49(48-56-58(52,53)54)47-55-46-44-42-40-38-36- 34-18-16-14-12-10-8-6-4-2/h49H,3-48H2,1-2H3,(H2,52,53,54)/t49-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COCCCCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)