Structure Database (LMSD)

Common Name
PIM6(18:2(9Z,12Z)/16:2(9Z,12Z))
Systematic Name
2'-O-(α-D-Manp)-6'-O-(α-D-Manp-1->6-α-D-Manp-1->6-α-D-Manp-1->6-α-D-Manp-1->6-α-D-Manp)-(1-(9Z,12Z-octadecadienoyl)-2-(9Z,12Z-hexadecadienoyl)-sn-glycero-3-phospho-1'-myo-inositol)
Synonyms
  • PIM6(34:4)
  • PIM6(16:2_18:2)
LM ID
LMGP15010269
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1802.811483
Formula
Abbrev
Abbrev Chains
PIM6 16:2_18:2


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
REOOVSPCIUPIJO-QKBIYKDFSA-N
InChi (Click to copy)
InChI=1S/C79H135O43P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-48(82)107-35-41(113-49(83)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)36-112-123(105,106)122-73-71(120-78-69(103)57(91)51(85)43(34-81)115-78)63(97)62(96)64(98)72(73)121-79-70(104)61(95)55(89)47(119-79)40-111-77-68(102)60(94)54(88)46(118-77)39-110-76-67(101)59(93)53(87)45(117-76)38-109-75-66(100)58(92)52(86)44(116-75)37-108-74-65(99)56(90)50(84)42(33-80)114-74/h8,10-11,13-14,16-18,41-47,50-81,84-104H,3-7,9,12,15,19-40H2,1-2H3,(H,105,106)/b10-8-,13-11-,16-14-,18-17-/t41-,42-,43-,44-,45-,46-,47-,50-,51-,52-,53-,54-,55-,56+,57+,58+,59+,60+,61+,62-,63-,64+,65+,66+,67+,68+,69+,70+,71+,72+,73-,74+,75+,76+,77+,78-,79-/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[C@@H]3[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@@H]4[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@@H]5[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@@H]6[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)O5)O4)O3)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(CCCCCCC/C=C\C/C=C\CCC)=O)COC(CCCCCCC/C=C\C/C=C\CCCCC)=O

References

Taxonomy Information

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

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 123
Rings 7
Aromatic Rings 0
Rotatable Bonds 54
Van der Waals Molecular Volume 1670.70
Topological Polar Surface Area 696.83
Hydrogen Bond Donors 24
Hydrogen Bond Acceptors 43
logP 7.60
Molar Refractivity 439.53

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.