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	LMGP02010452
Common Name	PE(15:0/12:0)
Systematic Name	1-pentadecanoyl-2-dodecanoyl-sn-glycero-3-phosphoethanolamine
Synonyms	PE(27:0); PE(12:0_15:0)
Exact Mass	621.4370 (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	C32H64NO8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoethanolamines [GP02]
Sub Class	Diacylglycerophosphoethanolamines [GP0201]
PubChem Compound ID (CID)	-
InChIKey	ZNNBKAPBHPPFJO-SSEXGKCCSA-N
InChI	InChI=1S/C32H64NO8P/c1-3-5-7-9-11-13-14-15-17-18-20-22-24-31(34)38-28-30(29-40-4 2(36,37)39-27-26-33)41-32(35)25-23-21-19-16-12-10-8-6-4-2/h30H,3-29,33H2,1-2H3,( H,36,37)/t30-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 42 Rings 0 Aromatic Rings 0 Rotatable Bonds 34   van der Waals Molecular Volume 658.03 Topological Polar Surface Area 134.38 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 8   logP 10.14 Molar Refractivity 171.50