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	LMGP03010095
Common Name	PS(14:0/15:1(9Z))
Systematic Name	1-tetradecanoyl-2-(9Z-pentadecenoyl)-sn-glycero-3-phosphoserine
Synonyms	PS(29:1); PS(14:0_15:1)
Exact Mass	691.4424 (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	C35H66NO10P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	Diacylglycerophosphoserines [GP0301]
PubChem Compound ID (CID)	-
InChIKey	NBGNRRAATGNSKO-ODVVMHLWSA-N
InChI	InChI=1S/C35H66NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-34(38)46-31(29-44-47( 41,42)45-30-32(36)35(39)40)28-43-33(37)26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13 ,31-32H,3-10,12,14-30,36H2,1-2H3,(H,39,40)(H,41,42)/b13-11-/t31-,32+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCC/C=C\CCCCC)=O)COC(CCCCCCCCCCCCC)= 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 47 Rings 0 Aromatic Rings 0 Rotatable Bonds 36   van der Waals Molecular Volume 722.23 Topological Polar Surface Area 171.68 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 10   logP 10.15 Molar Refractivity 187.22