CHEBI:216824 - Bilain C

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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 Bilain C
ChEBI ID CHEBI:216824
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information ZINC000004097885
Download Molfile XML SDF
Formula C23H31N3O6S2
Net Charge 0
Average Mass 509.640
Monoisotopic Mass 509.16543
InChI InChI=1S/C23H31N3O6S2/c1-15(19(29)24-12-10-18(27)28)11-13-32-17-8-6-16(7-9-17)14-23(34-5)22(31)25(2)21(33-4)20(30)26(23)3/h6-9,11,21H,10,12-14H2,1-5H3,(H,24,29)(H,27,28)/b15-11+/t21-,23-/m1/s1
InChIKey OSNFZMFLBBKOKX-SYPQDAPTSA-N
SMILES S([C@]1(N(C(=O)[C@@H](SC)N(C1=O)C)C)CC2=CC=C(OC/C=C(/C(=O)NCCC(=O)O)\C)C=C2)C
Metabolite of Species Details
Penicillium (NCBI:txid5073) See: PubMed
ChEBI Ontology
Outgoing Bilain C (CHEBI:216824) has functional parent β-amino acid (CHEBI:33706)
Bilain C (CHEBI:216824) is a organonitrogen compound (CHEBI:35352)
Bilain C (CHEBI:216824) is a organooxygen compound (CHEBI:36963)
IUPAC Name
3-[[(E)-4-[4-[[(2R,5R)-1,4-dimethyl-2,5-bis(methylsulanyl)-3,6-dioxopiperazin-2-yl]methyl]phenoxy]-2-methylbut-2-enoyl]amino]propanoic acid
Manual Xref Database
23076712 ChemSpider
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