EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:214892 - Micropeptin B

ChEBI IDCHEBI:214892
ChEBI NameMicropeptin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H74N8O13
Net Charge0
Average Mass959.152
Monoisotopic Mass958.53753
SMILESCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)NC2CCC(O)N(C2=O)[C@@H](CC(C)C)C(=O)N(C)C(Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C
InChIInChI=1S/C47H74N8O13/c1-8-9-10-14-36(57)49-32(20-22-38(59)60)42(62)53-40-28(6)68-47(67)39(27(4)5)52-43(63)34(25-29-15-17-30(56)18-16-29)54(7)46(66)35(24-26(2)3)55-37(58)21-19-33(45(55)65)51-41(61)31(50-44(40)64)13-11-12-23-48/h15-18,26-28,31-35,37,39-40,56,58H,8-14,19-25,48H2,1-7H3,(H,49,57)(H,50,64)(H,51,61)(H,52,63)(H,53,62)(H,59,60)/t28-,31+,32+,33?,34?,35+,37?,39+,40+/m1/s1
InChIKeyJKIBLHXBEWIREM-WKMXGWCCSA-N
Species of MetaboliteComponentSourceComments
Microcystis aeruginosa (ncbitaxon:1126) - DOI (10.1016/s0040-4039(00)61471-5)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Micropeptin B (CHEBI:214892) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(4S)-5-[[(2S,8S,11R,12S,15S)-15-(4-aminobutyl)-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(hexanoylamino)-5-oxopentanoic acid
Manual XrefsDatabases
78445351ChemSpider