Structure Database (LMSD)
Common Name
OKODA-PI
Systematic Name
1-(9Z-octadecenoyl)-2-(9,12-dioxo-10E-dodecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)
Synonyms
LM ID
LMGP20050033
Formula
Exact Mass
Calculate m/z
806.421763
Sum Composition
Status
Active
3D model of OKODA-PI
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Taxonomy Information
String Representations
InChiKey (Click to copy)
RRBQZUDFMTXZPR-XXDJRPSRSA-N
InChi (Click to copy)
InChI=1S/C39H67O15P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-25-32(42)51-28-31(53-33(43)26-21-18-15-16-19-23-30(41)24-22-27-40)29-52-55(49,50)54-39-37(47)35(45)34(44)36(46)38(39)48/h9-10,22,24,27,31,34-39,44-48H,2-8,11-21,23,25-26,28-29H2,1H3,(H,49,50)/b10-9-,24-22+/t31-,34-,35-,36+,37-,38-,39-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCC(=O)/C=C/C=O)=O)(COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)COC(CCCCCCC/C=C\CCCCCCCC)=O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
55
Rings
1
Aromatic Rings
0
Rotatable Bonds
35
Van der Waals Molecular Volume
806.74
Topological Polar Surface Area
243.65
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
15
logP
7.60
Molar Refractivity
207.93
Admin
Created at
-
Updated at
8th Nov 2024
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.
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.