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	LMGP04010109
Common Name	PG(14:1(9Z)/12:0)
Systematic Name	1-(9Z-tetradecenoyl)-2-dodecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	PG(26:1); PG(12:0_14:1)
Exact Mass	636.4002 (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	C32H61O10P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	Diacylglycerophosphoglycerols [GP0401]
PubChem Compound ID (CID)	-
InChIKey	JVBVSKMZAJDIHI-UJWMCUGQSA-N
InChI	InChI=1S/C32H61O10P/c1-3-5-7-9-11-13-14-16-17-19-21-23-31(35)39-27-30(28-41-43(3 7,38)40-26-29(34)25-33)42-32(36)24-22-20-18-15-12-10-8-6-4-2/h9,11,29-30,33-34H, 3-8,10,12-28H2,1-2H3,(H,37,38)/b11-9-/t29-,30+/m0/s1
SMILES	[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCCCCCC)=O)COC(CCCCCCC/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 43 Rings 0 Aromatic Rings 0 Rotatable Bonds 33   van der Waals Molecular Volume 661.97 Topological Polar Surface Area 148.82 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 10   logP 9.21 Molar Refractivity 171.34