Structure Database (LMSD)
Common Name
OKODA-PS
Systematic Name
1-(9Z-octadecenoyl)-2-(9,12-dioxo-10E-dodecenoyl)-sn-glycero-3-phosphoserine
Synonyms
LM ID
LMGP20040033
Formula
Exact Mass
Calculate m/z
731.400967
Sum Composition
Status
Active
3D model of OKODA-PS
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)
GAHCNNRURRLORZ-FIXOGRQRSA-N
InChi (Click to copy)
InChI=1S/C36H62NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-25-34(40)46-28-32(29-47-50(44,45)48-30-33(37)36(42)43)49-35(41)26-21-18-15-16-19-23-31(39)24-22-27-38/h9-10,22,24,27,32-33H,2-8,11-21,23,25-26,28-30,37H2,1H3,(H,42,43)(H,44,45)/b10-9-,24-22+/t32-,33+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCC(=O)/C=C/C=O)=O)COC(CCCCCCC/C=C\CCCCCCCC)=O)(=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
50
Rings
0
Aromatic Rings
0
Rotatable Bonds
37
Van der Waals Molecular Volume
749.19
Topological Polar Surface Area
205.82
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
13
logP
8.68
Molar Refractivity
192.52
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.