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	LMGP03010079
Common Name	PS(13:0/18:3(6Z,9Z,12Z))
Systematic Name	1-tridecanoyl-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phosphoserine
Synonyms	PS(31:3); PS(13:0_18:3)
Exact Mass	715.4424 (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	C37H66NO10P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	Diacylglycerophosphoserines [GP0301]
PubChem Compound ID (CID)	-
InChIKey	LVGHJUOZJHTOMU-ZBJQKJIOSA-N
InChI	InChI=1S/C37H66NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-36(40)48-33( 31-46-49(43,44)47-32-34(38)37(41)42)30-45-35(39)28-26-24-22-20-14-12-10-8-6-4-2/ h11,13,16-17,19,21,33-34H,3-10,12,14-15,18,20,22-32,38H2,1-2H3,(H,41,42)(H,43,44 )/b13-11-,17-16-,21-19-/t33-,34+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCC CCCCCC)=O)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 49 Rings 0 Aromatic Rings 0 Rotatable Bonds 36   van der Waals Molecular Volume 751.55 Topological Polar Surface Area 171.68 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 10   logP 10.49 Molar Refractivity 196.26