CHEBI:205177 - Kutzneride 1

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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 Kutzneride 1
ChEBI ID CHEBI:205177
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C37H49Cl2N7O12
Net Charge 0
Average Mass 854.740
Monoisotopic Mass 853.28163
InChI InChI=1S/C37H49Cl2N7O12/c1-35(2,3)27-32(54)46-19(7-6-12-40-46)29(51)41-18(15-57-5)28(50)42-25(21(47)13-22(48)49)31(53)45-20(30(52)44-26(33(55)58-27)36(4)10-11-36)14-37(56)16-8-9-17(38)23(39)24(16)43-34(37)45/h8-9,18-21,25-27,34,40,43,47,56H,6-7,10-15H2,1-5H3,(H,41,51)(H,42,50)(H,44,52)(H,48,49)/t18-,19-,20-,21-,25+,26-,27+,34-,37+/m0/s1
InChIKey IAEFGGKMOTXDSA-DGKNJCPKSA-N
SMILES ClC1=C(Cl)C=CC2=C1N[C@H]3N4C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H]5N(NCCC5)C([C@@H](OC([C@H](NC([C@@H]4C[C@@]23O)=O)C6(CC6)C)=O)C(C)(C)C)=O)COC)[C@@H](O)CC(=O)O
Metabolite of Species Details
Kutzneriaspecies 744 (NCBI:txid345341) 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 Kutzneride 1 (CHEBI:205177) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(3S)-3-[(1S,4R,7S,14S,17S,20R,23S,31R)-7-tert-butyl-26,27-dichloro-31-hydroxy-17-(methoxymethyl)-4-(1-methylcyclopropyl)-2,5,8,15,18,21-hexaoxo-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-trien-20-yl]-3-hydroxypropanoic acid
Manual Xref Database
9760747 ChemSpider
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