Structure database (LMSD)

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LM IDLMGP13010001
Common NameCDP-DG(12:0/12:0)
Systematic Name1,2-Didodecanoyl-sn-glycero-3-cytidine-5'-diphosphate
SynonymsCDP-DG(24:0); CDP-DG(12:0/12:0)
Exact Mass
841.3891 (neutral)    Calculate m/z:
FormulaC36H65N3O15P2
CategoryGlycerophospholipids [GP]
Main ClassCDP-Glycerols [GP13]
Sub ClassCDP-diacylglycerols [GP1301]
AbbrevCDP-DG 24:0
Abbrev ChainsCDP-DG 12:0/12:0
PubChem CID3247021
InChIKeyPTPPKXVNJJIECF-MYNNLVAUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C36H65N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-31(40)49-25-28(52-32(41)22-20-18-16-14-12-10-8-6-4-2)26-50-55(45,46)54-56(47,48)51-27-29-33(42)34(43)35(53-29)39-24-23-30(37)38-36(39)44/h23-24,28-29,33-35,42-43H,3-22,25-27H2,1-2H3,(H,45,46)(H,47,48)(H2,37,38,44)/t28-,29-,33+,34?,35-/m1/s1
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SMILES
[C@]([H])(OC(CCCCCCCCCCC)=O)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(O)[C@H]1O)COC(CCCCCCCCCCC)=O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms56Rings2Aromatic Rings1Rotatable Bonds34
 van der Waals
Molecular Volume
787.05Topological Polar
Surface Area
267.56Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
17
 logP9.23Molar
Refractivity
209.35    
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.