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	LMGP04010069
Common Name	PG(13:0/14:0)
Systematic Name	1-tridecanoyl-2-tetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	PG(27:0); PG(13:0_14:0)
Exact Mass	652.4315 (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	C33H65O10P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	Diacylglycerophosphoglycerols [GP0401]
PubChem Compound ID (CID)	-
InChIKey	AAABYGXUNQSIIU-IOWSJCHKSA-N
InChI	InChI=1S/C33H65O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-33(37)43-31(29-42-44(38,3 9)41-27-30(35)26-34)28-40-32(36)24-22-20-18-16-14-12-10-8-6-4-2/h30-31,34-35H,3- 29H2,1-2H3,(H,38,39)/t30-,31+/m0/s1
SMILES	[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCC)=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 44 Rings 0 Aromatic Rings 0 Rotatable Bonds 35   van der Waals Molecular Volume 681.91 Topological Polar Surface Area 148.82 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 10   logP 9.82 Molar Refractivity 176.05