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CHEBI:198598 - Mixirin C

ChEBI IDCHEBI:198598
ChEBI NameMixirin C
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SubmitterMetaboLights
DownloadsMolfile
FormulaC47H72N12O14
Net Charge0
Average Mass1029.163
Monoisotopic Mass1028.52909
SMILESCCC(C)CCCCCCC1CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@@H]2C(=O)N1
InChIInChI=1S/C47H72N12O14/c1-3-25(2)9-6-4-5-7-10-27-20-40(66)53-31(21-37(49)63)43(69)55-30(19-26-12-14-28(61)15-13-26)42(68)56-32(22-38(50)64)44(70)54-29(16-17-36(48)62)41(67)58-34(24-60)45(71)57-33(23-39(51)65)47(73)59-18-8-11-35(59)46(72)52-27/h12-15,25,27,29-35,60-61H,3-11,16-24H2,1-2H3,(H2,48,62)(H2,49,63)(H2,50,64)(H2,51,65)(H,52,72)(H,53,66)(H,54,70)(H,55,69)(H,56,68)(H,57,71)(H,58,67)/t25?,27?,29-,30+,31-,32-,33-,34-,35+/m0/s1
InChIKeyCIJXGEKDXKOIJC-GLFYDVLESA-N
Species of MetaboliteComponentSourceComments
Bacillusspecies (in: firmicutes) (ncbitaxon:1409) - PubMed (15305011)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Mixirin C (CHEBI:198598) is a peptide (CHEBI:16670)
IUPAC Name 
3-[(3S,6S,9S,12S,15R,18S,25R)-3,12,18-tris(2-amino-2-oxoethyl)-6-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-22-(7-methylnonyl)-2,5,8,11,14,17,20,24-octaoxo-1,4,7,10,13,16,19,23-octazabicyclo[23.3.0]octacosan-9-yl]propanamide
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29213428ChemSpider