Structure Database (LMSD)
Common Name
PHDdiA-PI
Systematic Name
1-hexadecanoyl-2-(9-hydroxy-11-carboxy-10E-undecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)
Synonyms
- 1-palmitoyl-2-(9-hydroxy-11-carboxy-10E-undecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)
LM ID
LMGP20050003
Formula
Exact Mass
Calculate m/z
798.416678
Sum Composition
Status
Active
3D model of PHDdiA-PI
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
String Representations
InChiKey (Click to copy)
UWGBODQBJRZZTA-YFWQEGDXSA-N
InChi (Click to copy)
InChI=1S/C37H67O16P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-30(41)50-25-28(52-31(42)22-19-16-13-14-17-20-27(38)23-24-29(39)40)26-51-54(48,49)53-37-35(46)33(44)32(43)34(45)36(37)47/h23-24,27-28,32-38,43-47H,2-22,25-26H2,1H3,(H,39,40)(H,48,49)/b24-23+/t27?,28-,32-,33-,34+,35-,36-,37-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCC(O)/C=C/C(=O)O)=O)(COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)COC(CCCCCCCCCCCCCCC)=O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
54
Rings
1
Aromatic Rings
0
Rotatable Bonds
34
Van der Waals Molecular Volume
786.21
Topological Polar Surface Area
267.04
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
16
logP
7.01
Molar Refractivity
201.88
Admin
Created at
-
Updated at
8th Nov 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.