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CHEBI:224828 - Krisynomycin B

ChEBI IDCHEBI:224828
ChEBI NameKrisynomycin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC63H86N12O18S
Net Charge0
Average Mass1331.514
Monoisotopic Mass1330.59037
SMILESCC(C)=CCc1cccc2ncc(C[C@@H]3NC(=O)[C@H](Cc4cnc5ccccc45)NC(=O)[C@@H]4CCCN4C(=O)[C@@H](CS(=O)(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CC(=O)O)C(C)C)COC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC3=O)c12
InChIInChI=1S/C63H86N12O18S/c1-31(2)19-20-36-14-12-17-41-51(36)38(27-65-41)24-44-57(83)74-53(34(7)8)60(86)69-42(22-32(3)4)55(81)70-45(28-76)63(89)93-29-46(71-61(87)52(33(5)6)73-54(80)35(9)66-49(77)25-50(78)79)58(84)72-47(30-94(90,91)92)62(88)75-21-13-18-48(75)59(85)68-43(56(82)67-44)23-37-26-64-40-16-11-10-15-39(37)40/h10-12,14-17,19,26-27,32-35,42-48,52-53,64-65,76H,13,18,20-25,28-30H2,1-9H3,(H,66,77)(H,67,82)(H,68,85)(H,69,86)(H,70,81)(H,71,87)(H,72,84)(H,73,80)(H,74,83)(H,78,79)(H,90,91,92)/t35-,42+,43-,44-,45-,46-,47+,48-,52-,53+/m0/s1
InChIKeyJUXOEVCIYVLUMM-NGAQCBFCSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (32921049)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Krisynomycin B (CHEBI:224828) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
3-[[(2S)-1-[[(2S)-1-[[(3S,6S,10S,13R,16R,19S,22S,25S)-10-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-19-[[4-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-13-(2-methylpropyl)-2,5,9,12,15,18,21,24-octaoxo-16-propan-2-yl-3-(sulomethyl)-8-oxa-1,4,11,14,17,20,23-heptazabicyclo[23.3.0]octacosan-6-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropanoic acid