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CHEBI:232251 - asparaginocholic acid

Default Structure
ChEBI IDCHEBI:232251
ChEBI Nameasparaginocholic acid
Stars
SubmitterMichael Witting
DownloadsMolfile
FormulaC28H46N2O7
Net Charge0
Average Mass522.683
Monoisotopic Mass522.33050
SMILESC[C@H](CCC(=O)N[C@@H](CC(N)=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/C28H46N2O7/c1-14(4-7-24(35)30-20(26(36)37)13-23(29)34)17-5-6-18-25-19(12-22(33)28(17,18)3)27(2)9-8-16(31)10-15(27)11-21(25)32/h14-22,25,31-33H,4-13H2,1-3H3,(H2,29,34)(H,30,35)(H,36,37)/t14-,15+,16-,17-,18+,19+,20+,21-,22+,25+,27+,28-/m1/s1
InChIKeyHKYRAGBVPCSLII-BPKLFREESA-N
ChEBI Ontology
Outgoing Relation(s)
asparaginocholic acid (CHEBI:232251) is a organic molecular entity (CHEBI:50860)