EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:197852 - Mixirin B

ChEBI IDCHEBI:197852
ChEBI NameMixirin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H68N12O14
Net Charge0
Average Mass1001.109
Monoisotopic Mass1000.49779
SMILESCCCCCCCCC1CC(=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/C45H68N12O14/c1-2-3-4-5-6-7-9-25-19-38(64)51-29(20-35(47)61)41(67)53-28(18-24-11-13-26(59)14-12-24)40(66)54-30(21-36(48)62)42(68)52-27(15-16-34(46)60)39(65)56-32(23-58)43(69)55-31(22-37(49)63)45(71)57-17-8-10-33(57)44(70)50-25/h11-14,25,27-33,58-59H,2-10,15-23H2,1H3,(H2,46,60)(H2,47,61)(H2,48,62)(H2,49,63)(H,50,70)(H,51,64)(H,52,68)(H,53,67)(H,54,66)(H,55,69)(H,56,65)/t25?,27-,28+,29-,30-,31-,32-,33+/m0/s1
InChIKeyKPNOFTRLFQRDDJ-SPEXPSQKSA-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 B (CHEBI:197852) 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-octyl-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
Manual XrefsDatabases
29213427ChemSpider