CHEBI:227277 - Spithioneine B

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Spithioneine B
ChEBI ID CHEBI:227277
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C23H34N5O6S
Net Charge +1
Average Mass 508.610
Monoisotopic Mass 508.22243
InChI InChI=1S/C23H33N5O6S/c1-12(2)8-18(30)26-17-10-16(29)23(4)20(31)19(13(3)27(17)23)35(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+,35?/m0/s1
InChIKey SQDMOVIZORCYFG-JZOJLNEJSA-O
SMILES S(=O)(C=1N=C(C[C@H]([N+](C)(C)C)C(=O)O)CN1)[C@@H]2[C@@H](O)[C@]3(C(=O)C=C(N3[C@H]2C)NC(=O)C=C(C)C)C
Metabolite of Species Details
Streptomycesspeciesnoverrucosus (NCBI:txid284043) See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Spithioneine B (CHEBI:227277) 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]sulinyl]-4H-imidazol-5-yl]ethyl]-trimethylazanium