Structure Database (LMSD)
Common Name
beta-hydroarchaetidylglycerol
Systematic Name
1-(3-hydroxyphytanyl)-2-phytanyl-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms
LM ID
LMGP04040007
Formula
Exact Mass
Calculate m/z
822.671373
Sum Composition
Status
Active
3D model of beta-hydroarchaetidylglycerol
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
References
Comments
Submitted by Henry Boumann, Netherlands
Taxonomy Information
String Representations
InChiKey (Click to copy)
BIVFMXPCWMONSY-GUMWBJEQSA-N
InChi (Click to copy)
InChI=1S/C46H95O9P/c1-37(2)17-11-19-39(5)21-13-23-41(7)24-15-26-43(9)28-31-52-35-45(36-55-56(50,51)54-34-44(48)33-47)53-32-30-46(10,49)29-16-27-42(8)25-14-22-40(6)20-12-18-38(3)4/h37-45,47-49H,11-36H2,1-10H3,(H,50,51)/t39-,40-,41-,42-,43-,44+,45-,46?/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OC[C@@]([H])(O)CO)([H])(OCCC(O)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)COCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
56
Rings
0
Aromatic Rings
0
Rotatable Bonds
40
Van der Waals Molecular Volume
903.30
Topological Polar Surface Area
134.91
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
9
logP
14.66
Molar Refractivity
238.18
Admin
Created at
-
Updated at
2nd Jul 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.