EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:225420 - Banyaside B

ChEBI IDCHEBI:225420
ChEBI NameBanyaside B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H63N7O18S
Net Charge0
Average Mass950.031
Monoisotopic Mass949.39503
SMILESCCCCCC(=O)OC[C@H]1O[C@H](O[C@@H]2C[C@@H]3[C@H](O)[C@@]4(C2)OC(=O)N[C@H]4[C@H](C(=O)NCCC2=CCN(C(=N)N)C2)N3C(=O)[C@@H](CC(C)C)NC(=O)C(COS(=O)(=O)O)OC)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C39H63N7O18S/c1-5-6-7-8-26(47)60-17-24-28(48)29(49)30(50)36(63-24)62-21-14-23-32(51)39(15-21)31(44-38(55)64-39)27(34(53)42-11-9-20-10-12-45(16-20)37(40)41)46(23)35(54)22(13-19(2)3)43-33(52)25(59-4)18-61-65(56,57)58/h10,19,21-25,27-32,36,48-51H,5-9,11-18H2,1-4H3,(H3,40,41)(H,42,53)(H,43,52)(H,44,55)(H,56,57,58)/t21-,22-,23-,24-,25?,27-,28-,29+,30-,31+,32+,36+,39+/m1/s1
InChIKeyKJFWBWHYMLHCPE-LVWAXZRWSA-N
Species of MetaboliteComponentSourceComments
Nostocspecies (ncbitaxon:1180) - DOI (10.1016/j.tet.2004.11.016)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Banyaside B (CHEBI:225420) is a dipeptide (CHEBI:46761)
IUPAC Name 
[(2R,3S,4S,5R,6S)-6-[[(1S,5S,6R,8R,10R,12S)-6-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylcarbamoyl]-12-hydroxy-7-[(2R)-2-[(2-methoxy-3-sulooxypropanoyl)amino]-4-methylpentanoyl]-3-oxo-2-oxa-4,7-diazatricyclo[6.3.1.01,5]dodecan-10-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hexanoate
Manual XrefsDatabases
78437779ChemSpider