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CHEBI:225266 - Gabetaericin B2

ChEBI IDCHEBI:225266
ChEBI NameGabetaericin B2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC43H77N13O14S
Net Charge0
Average Mass1032.233
Monoisotopic Mass1031.54337
SMILESCCC(C)C(NC(=O)C(N)CSC)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC(N)=O)C(=O)N[C@@H](C(N)=O)[C@H](C)O
InChIInChI=1S/C43H77N13O14S/c1-5-22(2)33(54-36(63)24(46)21-71-4)42(69)53-29(20-57)40(67)51-27(12-7-9-17-45)43(70)56-18-10-13-30(56)41(68)50-26(14-15-32(60)61)38(65)49-25(11-6-8-16-44)37(64)52-28(19-31(47)59)39(66)55-34(23(3)58)35(48)62/h22-30,33-34,57-58H,5-21,44-46H2,1-4H3,(H2,47,59)(H2,48,62)(H,49,65)(H,50,68)(H,51,67)(H,52,64)(H,53,69)(H,54,63)(H,55,66)(H,60,61)/t22?,23-,24?,25?,26?,27?,28?,29?,30?,33?,34+/m0/s1
InChIKeyAVEZLZYNAVAHHU-UMJHPYLWSA-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 B2 (CHEBI:225266) is a oligopeptide (CHEBI:25676)
IUPAC Name 
5-[[6-amino-1-[[4-amino-1-[[(2R,3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[1-[6-amino-2-[[2-[[2-[(2-amino-3-methylsulanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
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78445225ChemSpider