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CHEBI:219401 - Gabetaericin B3

ChEBI IDCHEBI:219401
ChEBI NameGabetaericin B3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H67N15O12S
Net Charge0
Average Mass982.136
Monoisotopic Mass981.48143
SMILESCC(NC(=O)C(CS)NC(=O)C(Cc1cncn1)NC(=O)C(C)NC(=O)C(NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(CC(N)=O)NC(=O)CN)C(C)C)C(=O)NC(CO)C(N)=O
InChIInChI=1S/C40H67N15O12S/c1-19(2)31(54-35(62)23(8-5-6-10-41)50-38(65)28-9-7-11-55(28)40(67)25(13-29(43)57)49-30(58)14-42)39(66)48-21(4)33(60)51-24(12-22-15-45-18-46-22)36(63)53-27(17-68)37(64)47-20(3)34(61)52-26(16-56)32(44)59/h15,18-21,23-28,31,56,68H,5-14,16-17,41-42H2,1-4H3,(H2,43,57)(H2,44,59)(H,45,46)(H,47,64)(H,48,66)(H,49,58)(H,50,65)(H,51,60)(H,52,61)(H,53,63)(H,54,62)
InChIKeyXUDWNNLGKHGWCV-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Lactobacillus gasseri (ncbitaxon:1596) - DOI (10.1016/s0378-1097(97)00019-0)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Gabetaericin B3 (CHEBI:219401) is a polypeptide (CHEBI:15841)
IUPAC Name 
1-[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]-N-[6-amino-1-[[1-[[1-[[1-[[1-[[1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulanylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
Manual XrefsDatabases
78444201ChemSpider