CHEBI:224833 - Krisynomycin C

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 Krisynomycin C
ChEBI ID CHEBI:224833
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C63H85ClN12O18S
Net Charge 0
Average Mass 1365.950
Monoisotopic Mass 1364.55140
InChI InChI=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
InChIKey DPJYEJUXFZIWRV-LTGAINOJSA-N
SMILES ClC1=C2NC=C(C2=CC=C1)C[C@@H]3NC(=O)[C@H]4N(C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(=O)O)C)C(C)C)COC(=O)[C@@H](NC([C@H](NC([C@H](NC([C@@H](NC3=O)CC=5C6=C(C=CC=C6NC5)CC=C(C)C)=O)C(C)C)=O)CC(C)C)=O)CO)CS(=O)(=O)O)CCC4
Metabolite of Species Details
Streptomyces (NCBI:txid1883) 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 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