Structure Database (LMSD)
Systematic Name
1-(2E-phytaenyl)-2-(2E-phytaenyl)-sn-glycero-3-phosphocholine
Synonyms
LM ID
LMGP01040098
Status
Active
Exact Mass
Calculate m/z
813.697527
Formula
Abbrev
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
KYCNMSJZRALPPU-NAMXOQLISA-N
InChi (Click to copy)
InChI=1S/C48H96NO6P/c1-40(2)20-14-22-42(5)24-16-26-44(7)28-18-30-46(9)32-35-52-38-48(39-55-56(50,51)54-37-34-49(11,12)13)53-36-33-47(10)31-19-29-45(8)27-17-25-43(6)23-15-21-41(3)4/h32-33,40-45,48H,14-31,34-39H2,1-13H3/b46-32+,47-33+/t42?,43?,44?,45?,48-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC/C=C(\C)/CCCC(C)CCCC(C)CCCC(C)C)COC/C=C(\C)/CCCC(C)CCCC(C)CCCC(C)C
References
Reference
PubMed ID: 16306681
Comments
Submitted by Henry Boumann, Netherlands
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Methanopyrus kandleri
(#2320)
Methanopyri
(#183988)
Recent advances in structural research on ether lipids from archaea including comparative and physiological aspects.,
Biosci Biotechnol Biochem, 2005
Biosci Biotechnol Biochem, 2005
Pubmed ID:
16306681
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
56
Rings
0
Aromatic Rings
0
Rotatable Bonds
38
Van der Waals Molecular Volume
917.25
Topological Polar Surface Area
77.05
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
7
logP
15.36
Molar Refractivity
243.37
Admin
Created at
-
Updated at
-
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.