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	LMGP03029ABP
Common Name	PS(O-14:0/21:0)
Systematic Name	1-tetradecyl-2-heneicosanoyl-sn-glycero-3-phosphoserine
Synonyms	PS(O-35:0); PS(O-14:0/21:0)
Exact Mass	763.5727 (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	C41H82NO9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	1-alkyl,2-acylglycerophosphoserines [GP0302]
PubChem Compound ID (CID)	-
InChIKey	ZIDBJRSBMPHBOG-RGULYWFUSA-N
InChI	InChI=1S/C41H82NO9P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-40(4 3)51-38(36-49-52(46,47)50-37-39(42)41(44)45)35-48-34-32-30-28-26-24-16-14-12-10- 8-6-4-2/h38-39H,3-37,42H2,1-2H3,(H,44,45)(H,46,47)/t38-,39+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCC)=O)COCCCCCCCCCCCCCC )(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)