CHEBI:222264 - Kutzneride 7

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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 7
ChEBI ID CHEBI:222264
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C36H47Cl2N7O12
Net Charge 0
Average Mass 840.710
Monoisotopic Mass 839.26598
InChI InChI=1S/C36H47Cl2N7O12/c1-15(2)26-32(53)45-19(6-5-11-39-45)29(50)40-18(14-56-4)28(49)41-25(21(46)12-22(47)48)31(52)44-20(30(51)43-27(33(54)57-26)35(3)9-10-35)13-36(55)16-7-8-17(37)23(38)24(16)42-34(36)44/h7-8,15,18-21,25-27,34,39,42,46,55H,5-6,9-14H2,1-4H3,(H,40,50)(H,41,49)(H,43,51)(H,47,48)/t18-,19-,20-,21-,25+,26-,27-,34-,36+/m0/s1
InChIKey NIODADNQNLLDEA-PSLRZACRSA-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)=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 7 (CHEBI:222264) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(3S)-3-[(1S,4R,7S,14S,17S,20R,23S,31R)-26,27-dichloro-31-hydroxy-17-(methoxymethyl)-4-(1-methylcyclopropyl)-2,5,8,15,18,21-hexaoxo-7-propan-2-yl-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
17257429 ChemSpider
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