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	LMGP10020002
Common Name	PA(O-16:0/12:0)
Systematic Name	1-hexadecyl-2-dodecanoyl-sn-glycero-3-phosphate
Synonyms	PA(O-28:0); PA(O-16:0/12:0)
Exact Mass	578.4311 (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	C31H63O7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	1-alkyl,2-acylglycerophosphates [GP1002]
PubChem Compound ID (CID)	-
InChIKey	XKILFGZWURXBMZ-SSEXGKCCSA-N
InChI	InChI=1S/C31H63O7P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-36-28-30(29-37-39 (33,34)35)38-31(32)26-24-22-20-18-12-10-8-6-4-2/h30H,3-29H2,1-2H3,(H2,33,34,35)/ t30-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCC)=O)COCCCCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 39 Rings 0 Aromatic Rings 0 Rotatable Bonds 32   van der Waals Molecular Volume 623.58 Topological Polar Surface Area 102.29 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 7   logP 10.91 Molar Refractivity 162.56