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CHEBI:232255 - asparagylocholic acid

Default Structure
ChEBI IDCHEBI:232255
ChEBI Nameasparagylocholic acid
Stars
SubmitterMichael Witting
DownloadsMolfile
FormulaC28H45NO8
Net Charge0
Average Mass523.667
Monoisotopic Mass523.31452
SMILESC[C@H](CCC(=O)N[C@@H](CC(=O)O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C28H45NO8/c1-14(4-7-23(33)29-20(26(36)37)13-24(34)35)17-5-6-18-25-19(12-22(32)28(17,18)3)27(2)9-8-16(30)10-15(27)11-21(25)31/h14-22,25,30-32H,4-13H2,1-3H3,(H,29,33)(H,34,35)(H,36,37)/t14-,15+,16-,17-,18+,19+,20+,21-,22+,25+,27+,28-/m1/s1
InChIKeyVMFFESMCXOCOIZ-BPKLFREESA-N
ChEBI Ontology
Outgoing Relation(s)
asparagylocholic acid (CHEBI:232255) is a organic molecular entity (CHEBI:50860)