In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP03039AAH
Common NamePI-Cer(d14:0/13:0)
Systematic NameN-(tridecanoyl)-tetradecasphinganine-1-phospho-(1'-myo-inositol)
Synonyms-
Exact Mass
683.4374 (neutral)    Calculate m/z:
FormulaC33H66NO11P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoinositols [SP0303]
PubChem Compound ID (CID)-
InChIKeyYMXRJPNKXZWWFO-LBGZRMJRSA-N
InChIInChI=1S/C33H66NO11P/c1-3-5-7-9-11-13-15-17-19-21-23-27(36)34-25(26(35)22-20-18-
16-14-12-10-8-6-4-2)24-44-46(42,43)45-33-31(40)29(38)28(37)30(39)32(33)41/h25-26
,28-33,35,37-41H,3-24H2,1-2H3,(H,34,36)(H,42,43)/t25-,26+,28?,29+,30?,31?,32?,33
+/m0/s1
SMILES[C@](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)([H])(NC(CCCCCCCCCCCC)=O)[C@]([H]
)(O)CCCCCCCCCCC
MS Spectra-     
StatusActive (generated by computational methods)