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CHEBI:202619 - Brasilicardin B

ChEBI IDCHEBI:202619
ChEBI NameBrasilicardin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H66N2O15
Net Charge0
Average Mass863.011
Monoisotopic Mass862.44632
SMILESCC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@H](O[C@H]3C[C@@]4(C)[C@H]5CC=C(C)[C@H](CC[C@H](N)C(=O)O)[C@]5(C)CC[C@@H]4C(C)(C)[C@@H]3O)O[C@@H](C)[C@@H]2OC(=O)c2cccc(O)c2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C44H66N2O15/c1-20-11-14-30-43(6,25(20)12-13-26(45)38(54)55)16-15-29-42(4,5)37(53)27(18-44(29,30)7)58-41-34(52)36(35(21(2)57-41)60-39(56)23-9-8-10-24(49)17-23)61-40-31(46-22(3)48)33(51)32(50)28(19-47)59-40/h8-11,17,21,25-37,40-41,47,49-53H,12-16,18-19,45H2,1-7H3,(H,46,48)(H,54,55)/t21-,25-,26-,27-,28+,29+,30-,31+,32+,33+,34+,35-,36-,37+,40-,41-,43-,44+/m0/s1
InChIKeyUXTLGDFTYRZDJZ-LLZWJAEPSA-N
Species of MetaboliteComponentSourceComments
Nocardia (ncbitaxon:1817) - PubMed (15465331)
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
Brasilicardin B (CHEBI:202619) is a steroid saponin (CHEBI:61655)
IUPAC Name 
(2S)-4-[(1S,4aS,4bS,6S,7S,8aS,10aS)-6-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-(3-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxy-7-hydroxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]-2-aminobutanoic acid
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9472447ChemSpider