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	LMGP03029ABF
Common Name	PS(O-14:0/20:2(5Z,8Z))
Systematic Name	1-tetradecyl-2-(5Z,8Z-eicosadienoyl)-sn-glycero-3-phosphoserine
Synonyms	PS(O-34:2); PS(O-14:0/20:2)
Exact Mass	745.5258 (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	C40H76NO9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	1-alkyl,2-acylglycerophosphoserines [GP0302]
PubChem Compound ID (CID)	-
InChIKey	KOUJKPVSQMFWBM-RIWTYEGOSA-N
InChI	InChI=1S/C40H76NO9P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-39(42)5 0-37(35-48-51(45,46)49-36-38(41)40(43)44)34-47-33-31-29-27-25-23-16-14-12-10-8-6 -4-2/h20-21,24,26,37-38H,3-19,22-23,25,27-36,41H2,1-2H3,(H,43,44)(H,45,46)/b21-2 0-,26-24-/t37-,38+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCC/C=C\C/C=C\CCCCCCCCCCC)=O)COCCCCCCCCC CCCCC)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)