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	LMGP03010093
Common Name	PS(14:0/13:0)
Systematic Name	1-tetradecanoyl-2-tridecanoyl-sn-glycero-3-phosphoserine
Synonyms	PS(27:0); PS(13:0_14:0)
Exact Mass	665.4268 (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	C33H64NO10P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	Diacylglycerophosphoserines [GP0301]
PubChem Compound ID (CID)	-
InChIKey	XPLSATPKIREHDR-IHLOFXLRSA-N
InChI	InChI=1S/C33H64NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-31(35)41-26-29(27-42-45( 39,40)43-28-30(34)33(37)38)44-32(36)25-23-21-19-16-14-12-10-8-6-4-2/h29-30H,3-28 ,34H2,1-2H3,(H,37,38)(H,39,40)/t29-,30+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCC)=O)(=O )O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 45 Rings 0 Aromatic Rings 0 Rotatable Bonds 35   van der Waals Molecular Volume 690.27 Topological Polar Surface Area 171.68 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 10   logP 9.60 Molar Refractivity 178.08