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	LMGP03010400
Common Name	PS(18:3(9Z,12Z,15Z)/14:1(9Z))
Systematic Name	1-(9Z,12Z,15Z-octadecatrienoyl)-2-(9Z-tetradecenoyl)-sn-glycero-3-phosphoserine
Synonyms	PS(32:4); PS(14:1_18:3)
Exact Mass	727.4424 (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	C38H66NO10P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	Diacylglycerophosphoserines [GP0301]
PubChem Compound ID (CID)	-
InChIKey	FMGPGIMIGMLEBQ-JHJZYHDZSA-N
InChI	InChI=1S/C38H66NO10P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(40)46-31- 34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-19-14-12-10-8-6-4 -2/h5,7,10-13,16-17,34-35H,3-4,6,8-9,14-15,18-33,39H2,1-2H3,(H,42,43)(H,44,45)/b 7-5-,12-10-,13-11-,17-16-/t34-,35+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)COC(CCCCCCC/C=C\C/C= C\C/C=C\CC)=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 36   van der Waals Molecular Volume 766.21 Topological Polar Surface Area 171.68 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 10   logP 10.65 Molar Refractivity 200.78