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	LMGP03010942
Common Name	PS(12:0/16:0)
Systematic Name	1-dodecanoyl-2-hexadecanoyl-sn-glycero-3-phosphoserine
Synonyms	PS(28:0); PS(12:0_16:0)
Exact Mass	679.4424 (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	C34H66NO10P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	Diacylglycerophosphoserines [GP0301]
PubChem Compound ID (CID)	-
InChIKey	RASGSBWFARVWKN-JSOSNVBQSA-N
InChI	InChI=1S/C34H66NO10P/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-33(37)45-30(28-43- 46(40,41)44-29-31(35)34(38)39)27-42-32(36)25-23-21-19-17-12-10-8-6-4-2/h30-31H,3 -29,35H2,1-2H3,(H,38,39)(H,40,41)/t30-,31+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCC)=O)(= O)O
MS Spectra	View MoNA MS spectra      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 46 Rings 0 Aromatic Rings 0 Rotatable Bonds 36   van der Waals Molecular Volume 707.57 Topological Polar Surface Area 171.68 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 10   logP 9.99 Molar Refractivity 182.69