CHEBI:198928 - Aeruginosin 102 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 Aeruginosin 102 B
ChEBI ID CHEBI:198928
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C33H44N6O11S
Net Charge 0
Average Mass 732.810
Monoisotopic Mass 732.27888
InChI InChI=1S/C33H44N6O11S/c34-33(35)38-13-1-2-24(31(38)45)36-29(43)27-16-20-7-10-22(41)17-26(20)39(27)32(46)25(14-18-3-8-21(40)9-4-18)37-30(44)28(42)15-19-5-11-23(12-6-19)50-51(47,48)49/h3-6,8-9,11-12,20,22,24-28,31,40-42,45H,1-2,7,10,13-17H2,(H3,34,35)(H,36,43)(H,37,44)(H,47,48,49)/t20?,22?,24-,25-,26?,27?,28-,31?/m1/s1
InChIKey GIQUSRUOIKSAJD-PEBUMYOCSA-N
SMILES S(=O)(=O)(OC1=CC=C(C[C@@H](O)C(=O)N[C@@H](C(=O)N2C3C(CCC(C3)O)CC2C(=O)N[C@H]4C(O)N(C(=N)N)CCC4)CC5=CC=C(O)C=C5)C=C1)O
Metabolite of Species Details
Cyanobacterium (NCBI:txid102234) See: DOI
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Aeruginosin 102 B (CHEBI:198928) is a dipeptide (CHEBI:46761)
IUPAC Name
[4-[(2R)-3-[[(2R)-1-[2-[[(3R)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]carbamoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-hydroxy-3-oxopropyl]phenyl] hydrogen sulate
Manual Xref Database
8277005 ChemSpider
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