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	LMGP20049AEM
Common Name	PS(12:0/2:0)
Systematic Name	1-dodecanoyl-2-acetyl-sn-glycero-3-phosphoserine
Synonyms	PS(14:0); PS(12:0/2:0)
Exact Mass	483.2233 (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	C20H38NO10P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoserines [GP2004]
PubChem Compound ID (CID)	-
InChIKey	OADACFMHKUSJCY-MSOLQXFVSA-N
InChI	InChI=1S/C20H38NO10P/c1-3-4-5-6-7-8-9-10-11-12-19(23)28-13-17(31-16(2)22)14-29-3 2(26,27)30-15-18(21)20(24)25/h17-18H,3-15,21H2,1-2H3,(H,24,25)(H,26,27)/t17-,18+ /m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(C)=O)COC(CCCCCCCCCCC)=O)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)