In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP02029AAL
Common NameCer(d14:0/20:4(7E,10E,13E,16E))
Systematic NameN-(7E,10E,13E,16E-eicosatetraenoyl)-tetradecasphinganine
Synonyms-
Exact Mass
531.4651 (neutral)    Calculate m/z:
FormulaC34H61NO3
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acylsphinganines (dihydroceramides) [SP0202]
PubChem Compound ID (CID)-
InChIKeyZWKCXGACJGYYKK-DKPIOMLGSA-N
InChIInChI=1S/C34H61NO3/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-34(38)35
-32(31-36)33(37)29-27-25-23-21-12-10-8-6-4-2/h7,9,13-14,16-17,19-20,32-33,36-37H
,3-6,8,10-12,15,18,21-31H2,1-2H3,(H,35,38)/b9-7+,14-13+,17-16+,20-19+/t32-,33+/m
0/s1
SMILES[C@](CO)([H])(NC(CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCC)=O)[C@]([H])(O)CCCCCCCCCCC
MS Spectra-      Predict MS/MS spectrum ([M-H]-)
StatusActive (generated by computational methods)