Structure Database (LMSD)

Common Name
LPIM1(19:1(9Z)/0:0)
Systematic Name
2'-O-(α-D-Manp)-(1-(9Z-nonadecenoyl)-sn-glycero-3-phospho-1'-myo-inositol)
Synonyms
  • LPIM1(19:1)
  • LPIM1(19:1)
LM ID
LMGP15040007
Formula
Exact Mass
Calculate m/z
774.380293
Sum Composition
Abbrev Chains
LPIM1 19:1
Status
Active (generated by computational methods)

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)
ISVLWZPRQOSEMB-RYLGYFDXSA-N
InChi (Click to copy)
InChI=1S/C34H63O17P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(37)47-20-22(36)21-48-52(45,46)51-33-30(43)28(41)27(40)29(42)32(33)50-34-31(44)26(39)25(38)23(19-35)49-34/h10-11,22-23,25-36,38-44H,2-9,12-21H2,1H3,(H,45,46)/b11-10-/t22-,23-,25-,26+,27+,28+,29-,30+,31+,32+,33+,34-/m1/s1
SMILES (Click to copy)
[C@](COP(O[C@H]1[C@@H](O)[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])(O)COC(CCCCCCC/C=C\CCCCCCCCC)=O

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 2
Aromatic Rings 0
Rotatable Bonds 27
Van der Waals Molecular Volume 736.02
Topological Polar Surface Area 284.66
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 17
logP 4.92
Molar Refractivity 191.83

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.