EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:227045 - LL-BM123 gamma1

ChEBI IDCHEBI:227045
ChEBI NameLL-BM123 gamma1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H59N13O13
Net Charge0
Average Mass893.957
Monoisotopic Mass893.43553
SMILESC[C@H]1O[C@H](Oc2ccc(/C=C/C(=O)NCCCNCCCCN)cc2)[C@H](N=C(N)N)[C@@H](O)[C@@H]1NC(=O)N[C@H]1OC[C@@H](O[C@@H]2OC[C@@H](O)[C@@H]3NC(=O)N(C(N)=O)[C@@H]23)[C@H](O)[C@H]1NC(N)=O
InChIInChI=1S/C37H59N13O13/c1-17-23(29(54)26(45-33(39)40)31(61-17)62-19-8-5-18(6-9-19)7-10-22(52)44-14-4-13-43-12-3-2-11-38)47-36(57)49-30-25(46-34(41)55)28(53)21(16-59-30)63-32-27-24(20(51)15-60-32)48-37(58)50(27)35(42)56/h5-10,17,20-21,23-32,43,51,53-54H,2-4,11-16,38H2,1H3,(H2,42,56)(H,44,52)(H,48,58)(H4,39,40,45)(H3,41,46,55)(H2,47,49,57)/b10-7+/t17-,20-,21-,23-,24+,25-,26-,27-,28+,29+,30+,31-,32+/m1/s1
InChIKeyDNVZVPOGAWMZMI-FWDCAGJFSA-N
Species of MetaboliteComponentSourceComments
Nocardiaspecies (ncbitaxon:1821) - PubMed (670082)
ChEBI Ontology
Outgoing Relation(s)
LL-BM123 gamma1 (CHEBI:227045) is a cinnamamides (CHEBI:23247)
IUPAC Name 
(3aR,4S,7S,7aR)-4-[(3R,4R,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-[4-[(E)-3-[3-(4-aminobutylamino)propylamino]-3-oxoprop-1-enyl]phenoxy]-5-(diaminomethylideneamino)-4-hydroxy-2-methyloxan-3-yl]carbamoylamino]-5-(carbamoylamino)-4-hydroxyoxan-3-yl]oxy-7-hydroxy-2-oxo-1,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazole-3-carboxamide
Manual XrefsDatabases
10154114ChemSpider