CHEBI:223572 - Herbicolin B

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Herbicolin B
ChEBI ID CHEBI:223572
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C52H91N13O15
Net Charge 0
Average Mass 1138.376
Monoisotopic Mass 1137.67576
InChI InChI=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
InChIKey YFNLBROYERMWJP-LBJPEIRXSA-N
SMILES O=C1O[C@@H]([C@@H](NC(=O)/C(/NC(=O)C[C@H](O)CCCCCCCCCCC)=C/C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(N[C@H](C(NCC(N([C@H](C(N[C@@H]1CCCN=C(N)N)=O)[C@@H](O)C)C)=O)=O)CCC(=O)N)=O)CC(C)C)[C@H](O)C)C
Metabolite of Species Details
Erwinia (NCBI:txid551) See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Xref Database
78443105 ChemSpider
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