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CHEBI:223572 - Herbicolin B

ChEBI IDCHEBI:223572
ChEBI NameHerbicolin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H91N13O15
Net Charge0
Average Mass1138.376
Monoisotopic Mass1137.67576
SMILESC/C=C(\NC(=O)C[C@H](O)CCCCCCCCCCC)C(=O)N[C@H]1C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N(C)[C@@H]([C@H](C)O)C(=O)N[C@H](CCCN=C(N)N)C(=O)O[C@@H]1C
InChIInChI=1S/C52H91N13O15/c1-9-11-12-13-14-15-16-17-18-20-33(68)26-39(70)59-34(10-2)47(75)64-43-32(7)80-51(79)36(21-19-24-56-52(54)55)61-50(78)44(31(6)67)65(8)41(72)28-58-45(73)35(22-23-38(53)69)60-40(71)27-57-46(74)37(25-29(3)4)62-48(76)42(30(5)66)63-49(43)77/h10,29-33,35-37,42-44,66-68H,9,11-28H2,1-8H3,(H2,53,69)(H,57,74)(H,58,73)(H,59,70)(H,60,71)(H,61,78)(H,62,76)(H,63,77)(H,64,75)(H4,54,55,56)/b34-10-/t30-,31+,32-,33-,35+,36-,37+,42-,43-,44+/m1/s1
InChIKeyYFNLBROYERMWJP-LBJPEIRXSA-N
Species of MetaboliteComponentSourceComments
Erwinia (ncbitaxon:551) - PubMed (7410203)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Herbicolin B (CHEBI:223572) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(3R)-N-[(Z)-1-[[(3R,6S,12S,18S,21R,24R,25R)-12-(3-amino-3-oxopropyl)-3-[3-(diaminomethylideneamino)propyl]-21-[(1R)-1-hydroxyethyl]-6-[(1S)-1-hydroxyethyl]-7,25-dimethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1-oxobut-2-en-2-yl]-3-hydroxytetradecanamide
Manual XrefsDatabases
78443105ChemSpider