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CHEBI:216138 - Haereoplantin B

ChEBI IDCHEBI:216138
ChEBI NameHaereoplantin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC43H60N6O11
Net Charge0
Average Mass836.984
Monoisotopic Mass836.43201
SMILESC/C=C(/NC(=O)CCCCCCCCC)C(=O)N/C(=C/C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)Nc1ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)O)cc1)c1ccc(O)cc1)[C@@H](O)C(C)C
InChIInChI=1S/C43H60N6O11/c1-7-10-11-12-13-14-15-16-33(52)45-31(8-2)39(55)46-32(9-3)40(56)49-36(37(53)25(4)5)42(58)48-35(27-19-23-30(51)24-20-27)41(57)44-29-21-17-28(18-22-29)38(54)47-34(26(6)50)43(59)60/h8-9,17-26,34-37,50-51,53H,7,10-16H2,1-6H3,(H,44,57)(H,45,52)(H,46,55)(H,47,54)(H,48,58)(H,49,56)(H,59,60)/b31-8+,32-9+/t26-,34+,35+,36-,37+/m1/s1
InChIKeyRCARJADDGRFRIG-AWAGKXJMSA-N
Species of MetaboliteComponentSourceComments
Burkholderia plantarii (ncbitaxon:41899) - PubMed (32808751)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Haereoplantin B (CHEBI:216138) is a polypeptide (CHEBI:15841)
IUPAC Name 
(2S,3R)-2-[[4-[[(2S)-2-[[(2R,3S)-2-[[(E)-2-[[(E)-2-(decanoylamino)but-2-enoyl]amino]but-2-enoyl]amino]-3-hydroxy-4-methylpentanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]benzoyl]amino]-3-hydroxybutanoic acid