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	LMGP04010252
Common Name	PG(17:1(9Z)/15:0)
Systematic Name	1-(9Z-heptadecenoyl)-2-pentadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	PG(32:1); PG(15:0_17:1)
Exact Mass	720.4941 (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	C38H73O10P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	Diacylglycerophosphoglycerols [GP0401]
PubChem Compound ID (CID)	-
InChIKey	ADIMWUXUOUUGJD-NBRWBSCISA-N
InChI	InChI=1S/C38H73O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-37(41)45-33-36(3 4-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-19-16-14-12-10-8-6-4-2/h 15,17,35-36,39-40H,3-14,16,18-34H2,1-2H3,(H,43,44)/b17-15-/t35-,36+/m0/s1
SMILES	[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCCCC)=O)(= O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 49 Rings 0 Aromatic Rings 0 Rotatable Bonds 39   van der Waals Molecular Volume 765.77 Topological Polar Surface Area 148.82 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 10   logP 11.55 Molar Refractivity 199.04