Structure Database (LMSD)
Common Name
PI-Cer(d18:1/14:0)
Systematic Name
N-(tetradecanoyl)-sphing-4E-enine-1-phospho-(1'-myo-inositol)
Synonyms
- IPC(d18:1/14:0)
LM ID
LMSP03030150
Formula
Exact Mass
Calculate m/z
751.499952
Sum Composition
Abbrev Chains
IPC 18:1;O2/14:0
Status
Curated
3D model of PI-Cer(d18:1/14:0)
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)
YOBITWXEIRBLGJ-QRDYFBFBSA-N
InChi (Click to copy)
InChI=1S/C38H74NO11P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(40)30(39-32(41)28-26-24-22-20-17-14-12-10-8-6-4-2)29-49-51(47,48)50-38-36(45)34(43)33(42)35(44)37(38)46/h25,27,30-31,33-38,40,42-46H,3-24,26,28-29H2,1-2H3,(H,39,41)(H,47,48)/b27-25+/t30-,31+,33-,34-,35+,36+,37+,38-/m0/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
51
Rings
1
Aromatic Rings
0
Rotatable Bonds
32
Van der Waals Molecular Volume
775.84
Topological Polar Surface Area
206.24
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
12
logP
8.86
Molar Refractivity
204.37
Admin
Created at
-
Updated at
5th Nov 2024