Structure database (LMSD)

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MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMGP01012142
Common Name	PC(16:1(9Z)/24:1(15Z))
Systematic Name	1-(9Z-hexadecenoyl)-2-(15Z-tetracosenoyl)-sn-glycero-3-phosphocholine
Synonyms	PC(40:2); PC(16:1_24:1)
Exact Mass	841.6561 (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	C48H92NO8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	Diacylglycerophosphocholines [GP0101]
PubChem CID	53478691
HMDB ID	HMDB0008026
YMDB ID	YMDB01882
SWISSLIPIDS ID	SLM:000012207
InChIKey	FVYIRCQXEGIKHY-QYQAGSNQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C48H92NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37 -39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-3 0-28-19-17-15-13-11-9-7-2/h17,19-21,46H,6-16,18,22-45H2,1-5H3/b19-17-,21-20-/t46 -/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)COC(CCCC CCC/C=C\CCCCCC)=O
Status	Active
Comments	Yeast Metabolome Database (http://www.ymdb.ca)
Calculated physicochemical properties (?):
Heavy Atoms 58 Rings 0 Aromatic Rings 0 Rotatable Bonds 46   van der Waals Molecular Volume 929.55 Topological Polar Surface Area 111.19 Hydrogen Bond Donors 0 Hydrogen Bond Acceptors 9   logP 14.71 Molar Refractivity 243.09
LIPID MAPS abbreviations for glycerophospholipids (GP) The LIPID MAPS glycerophospholipid abbreviations (PC, PE, etc.) are used here to refer to species with one or two radyl side-chains where the structures of the side chains are indicated within parentheses in the 'Headgroup(sn1/sn2)' format (e.g. PC(16:0/18:1(9Z)). By default, R stereochemistry at the C-2 carbon of glycerol and attachment of the headgroup at the sn3 position is assumed. Also, acyl chains are assumed by default. The 'O-' prefix is used to indicate the presence of an alkyl ether substituent e.g. PC(O-16:0/18:1(9Z)), whereas the 'P-' prefix is used for the 1Z-alkenyl ether (Plasmalogen) substituent e.g. PC(P-16:0/18:1(9Z)). For molecules with opposite (S) stereochemistry at C2 of the glycerol group and attachment of the headgroup at the sn1 position, the stereochemistry specification of [S] is appended to the abbreviation. The 'Headgroup(sn3/sn2)' abbreviation format is used. For molecules with unknown stereochemistry at the C-2 carbon of the glycerol group, the stereochemistry specification of [U] is appended to the abbreviation and the structure is drawn with C-2 stereochemistry unspecified.