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CHEBI:223577 - Herbicolin A

ChEBI IDCHEBI:223577
ChEBI NameHerbicolin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC58H101N13O20
Net Charge0
Average Mass1300.517
Monoisotopic Mass1299.72858
SMILESC/C=C(\NC(=O)C[C@@H](CCCCCCCCCCC)O[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)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/C58H101N13O20/c1-9-11-12-13-14-15-16-17-18-20-34(90-57-49(81)48(80)47(79)39(29-72)91-57)26-41(76)65-35(10-2)52(84)70-45-33(7)89-56(88)37(21-19-24-62-58(60)61)67-55(87)46(32(6)74)71(8)43(78)28-64-50(82)36(22-23-40(59)75)66-42(77)27-63-51(83)38(25-30(3)4)68-53(85)44(31(5)73)69-54(45)86/h10,30-34,36-39,44-49,57,72-74,79-81H,9,11-29H2,1-8H3,(H2,59,75)(H,63,83)(H,64,82)(H,65,76)(H,66,77)(H,67,87)(H,68,85)(H,69,86)(H,70,84)(H4,60,61,62)/b35-10-/t31-,32+,33-,34+,36+,37-,38-,39-,44+,45+,46+,47-,48-,49-,57+/m0/s1
InChIKeyGMKUYPOKOFFZTR-LCYRERJWSA-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 A (CHEBI:223577) is a cyclodepsipeptide (CHEBI:35213)
Herbicolin A (CHEBI:223577) is a glycoside (CHEBI:24400)
IUPAC Name 
(3R)-N-[(Z)-1-[[(3S,6R,12R,18S,21R,24R,25S)-12-(3-amino-3-oxopropyl)-3-[3-(diaminomethylideneamino)propyl]-21-[(1S)-1-hydroxyethyl]-6-[(1R)-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-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecanamide
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