In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP03039AAJ
Common NamePI-Cer(d14:0/14:0)
Systematic NameN-(tetradecanoyl)-tetradecasphinganine-1-phospho-(1'-myo-inositol)
Synonyms-
Exact Mass
697.4530 (neutral)    Calculate m/z:
FormulaC34H68NO11P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoinositols [SP0303]
PubChem Compound ID (CID)-
InChIKeyDERQQPNRXDLYTM-YITDRLCTSA-N
InChIInChI=1S/C34H68NO11P/c1-3-5-7-9-11-13-14-16-18-20-22-24-28(37)35-26(27(36)23-21-
19-17-15-12-10-8-6-4-2)25-45-47(43,44)46-34-32(41)30(39)29(38)31(40)33(34)42/h26
-27,29-34,36,38-42H,3-25H2,1-2H3,(H,35,37)(H,43,44)/t26-,27+,29?,30+,31?,32?,33?
,34+/m0/s1
SMILES[C@](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)([H])(NC(CCCCCCCCCCCCC)=O)[C@]([H
])(O)CCCCCCCCCCC
MS Spectra-     
StatusActive (generated by computational methods)