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	LMGP04010050
Common Name	PG(12:0/17:0)
Systematic Name	1-dodecanoyl-2-heptadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	PG(29:0); PG(12:0_17:0)
Exact Mass	680.4628 (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	C35H69O10P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	Diacylglycerophosphoglycerols [GP0401]
PubChem Compound ID (CID)	-
InChIKey	AQWCXOUDUSQQLB-JHOUSYSJSA-N
InChI	InChI=1S/C35H69O10P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-35(39)45-33(31-4 4-46(40,41)43-29-32(37)28-36)30-42-34(38)26-24-22-20-18-12-10-8-6-4-2/h32-33,36- 37H,3-31H2,1-2H3,(H,40,41)/t32-,33+/m0/s1
SMILES	[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCC)=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 46 Rings 0 Aromatic Rings 0 Rotatable Bonds 37   van der Waals Molecular Volume 716.51 Topological Polar Surface Area 148.82 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 10   logP 10.60 Molar Refractivity 185.28