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CHEBI:219805 - Ergoyne A

ChEBI IDCHEBI:219805
ChEBI NameErgoyne A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H34N3O4S
Net Charge+1
Average Mass496.653
Monoisotopic Mass496.22645
SMILESCC(C)CCC(CC=CC#CC#C/C=C1\C=CSc2nc(CC(C(=O)O)[N+](C)(C)C)cn21)C(=O)O
InChIInChI=1S/C27H33N3O4S/c1-20(2)14-15-21(25(31)32)12-10-8-6-7-9-11-13-23-16-17-35-27-28-22(19-29(23)27)18-24(26(33)34)30(3,4)5/h8,10,13,16-17,19-21,24H,12,14-15,18H2,1-5H3,(H-,31,32,33,34)/p+1/b10-8?,23-13+
InChIKeyXUBRYJDBDQQVDA-VWFOWSBOSA-O
Species of MetaboliteComponentSourceComments
Gynuella sunshinyii (ncbitaxon:1445505) - PubMed (30025185)
Roles Classification
Chemical Roles:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Ergoyne A (CHEBI:219805) is a α-amino acid (CHEBI:33704)
IUPAC Name 
[1-carboxy-2-[(5E)-5-(9-carboxy-12-methyltridec-6-en-2,4-diynylidene)imidazo[2,1-b][1,3]thiazin-2-yl]ethyl]-trimethylazanium