Structure Database (LMSD)
Common Name
CL(1'-[16:0/18:2(9Z,12Z)],3'-[16:0/20:0])
Systematic Name
1'-[1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho],3'-[1-hexadecanoyl-2-eicosanoyl-sn-glycero-3-phospho]-sn-glycerol
Synonyms
- CL(70:2)
- CL(16:0_16:0_18:2_20:0)
LM ID
LMGP12010119
Formula
Exact Mass
Calculate m/z
1433.034831
Sum Composition
Abbrev Chains
CL 16:0_16:0_18:2_20:0
Status
Active (generated by computational methods)
3D model of CL(1'-[16:0/18:2(9Z,12Z)],3'-[16:0/20:0])
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
QCXJGCCOXXTYDD-SROLQZIESA-N
InChi (Click to copy)
InChI=1S/C79H150O17P2/c1-5-9-13-17-21-25-29-33-35-36-38-42-46-50-54-58-62-66-79(84)96-75(70-90-77(82)64-60-56-52-48-44-40-32-28-24-20-16-12-8-4)72-94-98(87,88)92-68-73(80)67-91-97(85,86)93-71-74(69-89-76(81)63-59-55-51-47-43-39-31-27-23-19-15-11-7-3)95-78(83)65-61-57-53-49-45-41-37-34-30-26-22-18-14-10-6-2/h22,26,34,37,73-75,80H,5-21,23-25,27-33,35-36,38-72H2,1-4H3,(H,85,86)(H,87,88)/b26-22-,37-34-/t73-,74-,75-/m1/s1
SMILES (Click to copy)
P(OC[C@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCCC)=O)(O)(OC[C@](O)([H])COP(OC[C@]([H])(OC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)(O)=O)=O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
98
Rings
0
Aromatic Rings
0
Rotatable Bonds
82
Van der Waals Molecular Volume
1548.51
Topological Polar Surface Area
236.95
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
17
logP
26.25
Molar Refractivity
404.11
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.
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.