Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP03030005
Common NameGlcN-α1-4-GlcUA-α1-2-PI-Cer(t18:1/24:0(2OH))
Systematic NameN-(2-hydroxy-tetracosanoyl)-4R-hydroxysphing-8E-enine-1-O-[2-amino-D-
glucopyranosyl(α1-4)-D-glucopyranosyl(α1-2)-myo-inositol-1-phosphate]
SynonymsGIPC(t18:1/h24:0) ; GlcN-α1-4-GlcUA-α1-2-Ins-1-P-Cer(t18:1/24:0(2OH))
Exact Mass
1260.7472 (neutral)    Calculate m/z:
FormulaC60H113N2O23P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoinositols [SP0303]
PubChem CID70699078
InChIKeyBCHPBMNTRNRIMS-KNPSTIGGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C60H113N2O23P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(65)57(75)62-39(44(66)40(64)35-33-31-29-27-25-16-14-12-10-8-6-4-2)38-80-86(78,79)85-55-50(72)48(70)47(69)49(71)53(55)83-60-52(74)51(73)54(56(84-60)58(76)77)82-59-43(61)46(68)45(67)42(37-63)81-59/h29,31,39-56,59-60,63-74H,3-28,30,32-38,61H2,1-2H3,(H,62,75)(H,76,77)(H,78,79)/b31-29+/t39-,40+,41?,42+,43+,44-,45+,46+,47-,48-,49+,50+,51+,52+,53+,54-,55-,56-,59+,60-/m0/s1
Click to highlight InChI
SMILES
[C@](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@H](N)[C@@H](O)[C@H](O)[C@@H](CO)O2)[C@@H](C(=O)O)O1)([H])(NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)[C@H](O)CC/C=C/CCCCCCCCCC
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms86Rings3Aromatic Rings0Rotatable Bonds48
 van der Waals
Molecular Volume
1245.56Topological Polar
Surface Area
432.00Hydrogen
Bond Donors
16Hydrogen
Bond Acceptors
25
 logP10.13Molar
Refractivity
327.74