Structure Database (LMSD)
Common Name
EtN-P-6ManAlpha1-2ManAlpha1-6ManAlpha1-4GlcNAlpha1-6-PI(14:0/14:0)
Systematic Name
EtN-P-6Manα1-2Manα1-6Manα1-4GlcNα1-6-PI(14:0/14:0)
Synonyms
- EtN-P-6Manalpha1-2Manalpha1-6Manalpha1-4GlcNalpha1-6GPIns(14:0/14:0)
3D model of EtN-P-6ManAlpha1-2ManAlpha1-6ManAlpha1-4GlcNAlpha1-6-PI(14:0/14:0)
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)
AZDDEDJBYMXLTM-BKUKVUGQSA-N
InChi (Click to copy)
InChI=1S/C63H118N2O35P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-40(68)87-31-35(92-41(69)26-24-22-20-18-16-14-12-10-8-6-4-2)32-90-102(85,86)100-58-53(80)50(77)49(76)52(79)57(58)98-60-42(65)46(73)56(37(30-67)94-60)97-61-54(81)47(74)44(71)38(95-61)33-88-63-59(51(78)43(70)36(29-66)93-63)99-62-55(82)48(75)45(72)39(96-62)34-91-101(83,84)89-28-27-64/h35-39,42-63,66-67,70-82H,3-34,64-65H2,1-2H3,(H,83,84)(H,85,86)/t35-,36-,37-,38-,39-,42-,43-,44-,45-,46-,47+,48+,49-,50-,51+,52+,53+,54+,55+,56-,57+,58-,59+,60-,61-,62-,63+/m1/s1
SMILES (Click to copy)
O(P(O[C@H]1[C@@H](O[C@@H]2[C@H](N)[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@@H]4[C@@H](O[C@@H]5[C@@H](O)[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)OCCN)O5)[C@@H](O)[C@H](O)[C@@H](CO)O4)O3)[C@@H](CO)O2)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)(O)=O)C[C@]([H])(OC(CCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCC)=O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
102
Rings
5
Aromatic Rings
0
Rotatable Bonds
51
Van der Waals Molecular Volume
1400.69
Topological Polar Surface Area
601.73
Hydrogen Bond Donors
19
Hydrogen Bond Acceptors
37
logP
7.88
Molar Refractivity
367.35
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.