Structure database (LMSD)

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LM IDLMGP06010043
Common NamePI(13:0/17:2(9Z,12Z))
Systematic Name1-tridecanoyl-2-(9Z,12Z-heptadecadienoyl)-glycero-3-phospho-(1'-myo-inositol)
SynonymsPI(30:2); PI(13:0_17:2)
Exact Mass
778.4632 (neutral)    Calculate m/z:
FormulaC39H71O13P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoinositols [GP06]
Sub ClassDiacylglycerophosphoinositols [GP0601]
PubChem CID52927496
InChIKeyYTOMMRCXXSVQDG-ZBJYAESCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C39H71O13P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-33(41)51-31(29-49-32(40)27-25-23-21-19-14-12-10-8-6-4-2)30-50-53(47,48)52-39-37(45)35(43)34(42)36(44)38(39)46/h9,11,15-16,31,34-39,42-46H,3-8,10,12-14,17-30H2,1-2H3,(H,47,48)/b11-9-,16-15-/t31-,34?,35-,36?,37?,38?,39-/m1/s1
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SMILES
[C@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCCCCCCC)=O
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MS SpectraView MoNA MS spectra      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms53Rings1Aromatic Rings0Rotatable Bonds34
 van der Waals
Molecular Volume
794.44Topological Polar
Surface Area
209.51Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
13
 logP9.24Molar
Refractivity
207.15    
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.