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	LMGP20049AFG
Common Name	PS(12:0/4:1(3E))
Systematic Name	1-dodecanoyl-2-3E-butenoyl-sn-glycero-3-phosphoserine
Synonyms	PS(16:1); PS(12:0/4:1)
Exact Mass	509.2390 (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	C22H40NO10P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoserines [GP2004]
PubChem Compound ID (CID)	-
InChIKey	BWZYCMBCAYHEPO-MOPGFXCFSA-N
InChI	InChI=1S/C22H40NO10P/c1-3-5-6-7-8-9-10-11-12-14-20(24)30-15-18(33-21(25)13-4-2)1 6-31-34(28,29)32-17-19(23)22(26)27/h4,18-19H,2-3,5-17,23H2,1H3,(H,26,27)(H,28,29 )/t18-,19+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CC=C)=O)COC(CCCCCCCCCCC)=O)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)