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CHEBI:227271 - Spithioneine A

ChEBI IDCHEBI:227271
ChEBI NameSpithioneine A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC23H34N5O5S
Net Charge+1
Average Mass492.622
Monoisotopic Mass492.22752
SMILESCC(C)=CC(=O)NC1=CC(=O)[C@]2(C)[C@H](O)[C@@H](SC3=NCC(C[C@@H](C(=O)O)[N+](C)(C)C)=N3)[C@H](C)N12
InChIInChI=1S/C23H33N5O5S/c1-12(2)8-18(30)26-17-10-16(29)23(4)20(31)19(13(3)27(17)23)34-22-24-11-14(25-22)9-15(21(32)33)28(5,6)7/h8,10,13,15,19-20,31H,9,11H2,1-7H3,(H-,26,29,30,32,33)/p+1/t13-,15-,19-,20+,23+/m0/s1
InChIKeyRZBYYTGEZZNHAG-HVUPQINQSA-O
Species of MetaboliteComponentSourceComments
Streptomycesspeciesnoverrucosus (ncbitaxon:284043) - PubMed (26024315)
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)
Spithioneine A (CHEBI:227271) is a L-α-amino acid (CHEBI:15705)
IUPAC Name 
[(1S)-1-carboxy-2-[2-[[(1S,2S,3S,8S)-1-hydroxy-3,8-dimethyl-5-(3-methylbut-2-enoylamino)-7-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]sulanyl]-4H-imidazol-5-yl]ethyl]-trimethylazanium