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	LMGP03019DC0
Common Name	PS(20:4(6E,8Z,11Z,14Z)/12:0)
Systematic Name	1-(6E,8Z,11Z,14Z-eicosatetraenoyl)-2-dodecanoyl-sn-glycero-3-phosphoserine
Synonyms	PS(32:4); PS(12:0_20:4)
Exact Mass	727.4424 (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	C38H66NO10P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	Diacylglycerophosphoserines [GP0301]
PubChem Compound ID (CID)	-
InChIKey	QUIMJCYVUBHMMG-COJKALJNSA-N
InChI	InChI=1S/C38H66NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-23-25-27-29-36(40) 46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-21-12-10-8-6-4 -2/h11,13,15-16,18-20,22,34-35H,3-10,12,14,17,21,23-33,39H2,1-2H3,(H,42,43)(H,44 ,45)/b13-11-,16-15-,19-18-,22-20+/t34-,35+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCC)=O)COC(CCCC/C=C/C=C\C/C=C\C/ C=C\CCCCC)=O)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)