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	LMGP03010283
Common Name	PS(17:2(9Z,12Z)/15:1(9Z))
Systematic Name	1-(9Z,12Z-heptadecadienoyl)-2-(9Z-pentadecenoyl)-sn-glycero-3-phosphoserine
Synonyms	PS(32:3); PS(15:1_17:2)
Exact Mass	729.4581 (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	C38H68NO10P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	Diacylglycerophosphoserines [GP0301]
PubChem Compound ID (CID)	-
InChIKey	GKLZOHITMNVZGE-IZNSQVAGSA-N
InChI	InChI=1S/C38H68NO10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-36(40)46-31-34( 32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-19-16-14-12-10-8-6-4 -2/h9,11-12,14-15,17,34-35H,3-8,10,13,16,18-33,39H2,1-2H3,(H,42,43)(H,44,45)/b11 -9-,14-12-,17-15-/t34-,35+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCC/C=C\CCCCC)=O)COC(CCCCCCC/C=C\C/C =C\CCCC)=O)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 50 Rings 0 Aromatic Rings 0 Rotatable Bonds 37   van der Waals Molecular Volume 768.85 Topological Polar Surface Area 171.68 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 10   logP 10.88 Molar Refractivity 200.88