Structure Database (LMSD)

Common Name
PIM2(16:0/14:0)
Systematic Name
2'-O-(α-D-Manp)-6'-O-(α-D-Manp)-(1-hexadecanoyl-2-tetradecanoyl-sn-glycero-3-phospho-1'-myo-inositol)
Synonyms
  • PIM2(30:0)
  • PIM2(14:0_16:0)
LM ID
LMGP15010050
Formula
Exact Mass
Calculate m/z
1106.600183
Sum Composition
Abbrev Chains
PIM2 14:0_16:0
Status
Computationally Generated

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mycobacterium tuberculosis (#1773)
Actinomycetes (#1760)
Lipidomic analyses of Mycobacterium tuberculosis based on accurate mass measurements and the novel "Mtb LipidDB".,
J Lipid Res, 2011
Pubmed ID: 21285232

String Representations

InChiKey (Click to copy)
JWXUMTZFOCCKNP-DOTVGIGVSA-N
InChi (Click to copy)
InChI=1S/C51H95O23P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-36(54)67-31-33(69-37(55)28-26-24-22-20-17-14-12-10-8-6-4-2)32-68-75(65,66)74-49-47(72-50-45(63)40(58)38(56)34(29-52)70-50)43(61)42(60)44(62)48(49)73-51-46(64)41(59)39(57)35(30-53)71-51/h33-35,38-53,56-64H,3-32H2,1-2H3,(H,65,66)/t33-,34-,35-,38-,39-,40+,41+,42-,43-,44+,45+,46+,47+,48+,49-,50-,51-/m1/s1
SMILES (Click to copy)
[C@](COP(O[C@H]1[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)(=O)O)([H])(OC(CCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 75
Rings 3
Aromatic Rings 0
Rotatable Bonds 42
Van der Waals Molecular Volume 1070.50
Topological Polar Surface Area 371.95
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 23
logP 8.77
Molar Refractivity 278.71

Admin

Created at
-
Updated at
25th Apr 2022
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.