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	LMGP03019FLM
Common Name	PS(39:0/39:0)
Systematic Name	1-2-di-nonatriacontanoyl-sn-glycero-3-phosphoserine
Synonyms	PS(78:0); PS(39:0/39:0)
Exact Mass	1380.2249 (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	C84H166NO10P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	Diacylglycerophosphoserines [GP0301]
PubChem Compound ID (CID)	-
InChIKey	INFZCQVVCPHQDP-SDPSJNMGSA-N
InChI	InChI=1S/C84H166NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41 -43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-82(86)92-77-80(78-93-96(90,9 1)94-79-81(85)84(88)89)95-83(87)76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46- 44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h80-81H,3-79,85H2, 1-2H3,(H,88,89)(H,90,91)/t80-,81+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)= O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)