Structure Database (LMSD)
Systematic Name
1-(6-[3]-ladderane-hexanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphocholine
Synonyms
LM ID
LMGP01080003
Status
Active
Exact Mass
Calculate m/z
787.551592
Formula
Abbrev
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
TXHQKABDMABERL-HACJNBTNSA-N
InChi (Click to copy)
InChI=1S/C46H78NO7P/c1-47(2,3)24-26-53-55(49,50)54-30-33(29-52-42(48)15-11-8-10-14-32-17-19-39-41(28-32)46-37-23-21-35(37)44(39)46)51-25-12-7-5-4-6-9-13-31-16-18-38-40(27-31)45-36-22-20-34(36)43(38)45/h31-41,43-46H,4-30H2,1-3H3/t31?,32?,33-,34?,35?,36?,37?,38?,39?,40?,41?,43?,44?,45?,46?/m1/s1
SMILES (Click to copy)
C1CC2C3C4CCC4C3C2CC1CCCCCC(=O)OC[C@@](OCCCCCCCCC1CC2C3C4CCC4C3C2CC1)(COP(=O)([O-])OCC[N+](C)(C)C)[H]
References
Calculated Physicochemical Properties
Heavy Atoms
55
Rings
8
Aromatic Rings
0
Rotatable Bonds
26
Van der Waals Molecular Volume
795.20
Topological Polar Surface Area
94.12
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
8
logP
11.15
Molar Refractivity
216.50
Admin
Created at
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Updated at
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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.