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CHEBI:224833 - Krisynomycin C

ChEBI IDCHEBI:224833
ChEBI NameKrisynomycin C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC63H85ClN12O18S
Net Charge0
Average Mass1365.959
Monoisotopic Mass1364.55140
SMILESCC(C)=CCc1cccc2ncc(C[C@@H]3NC(=O)[C@H](Cc4cnc5c(Cl)cccc45)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/C63H85ClN12O18S/c1-30(2)18-19-35-13-10-16-40-50(35)37(26-65-40)23-43-57(84)75-52(33(7)8)60(87)70-41(21-31(3)4)55(82)71-44(27-77)63(90)94-28-45(72-61(88)51(32(5)6)74-54(81)34(9)67-48(78)24-49(79)80)58(85)73-46(29-95(91,92)93)62(89)76-20-12-17-47(76)59(86)69-42(56(83)68-43)22-36-25-66-53-38(36)14-11-15-39(53)64/h10-11,13-16,18,25-26,31-34,41-47,51-52,65-66,77H,12,17,19-24,27-29H2,1-9H3,(H,67,78)(H,68,83)(H,69,86)(H,70,87)(H,71,82)(H,72,88)(H,73,85)(H,74,81)(H,75,84)(H,79,80)(H,91,92,93)/t34-,41+,42-,43-,44-,45-,46+,47-,51-,52+/m0/s1
InChIKeyDPJYEJUXFZIWRV-LTGAINOJSA-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 C (CHEBI:224833) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
3-[[(2S)-1-[[(2S)-1-[[(3S,6S,10S,13R,16R,19S,22S,25S)-22-[(7-chloro-1H-indol-3-yl)methyl]-10-(hydroxymethyl)-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