CHEBI:198246 - BZR-cotoxin I

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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 BZR-cotoxin I
ChEBI ID CHEBI:198246
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C48H85N7O13
Net Charge 0
Average Mass 968.244
Monoisotopic Mass 967.62054
InChI InChI=1S/C48H85N7O13/c1-20-29(12)36-44(62)53(17)35(26(6)7)43(61)52(16)34(22-25(4)5)40(58)50-33(23-56)48(66)68-38(27(8)9)45(63)51(15)30(13)47(65)67-39(28(10)11)46(64)55(19)37(31(14)57)41(59)49-32(21-24(2)3)42(60)54(36)18/h24-39,56-57H,20-23H2,1-19H3,(H,49,59)(H,50,58)
InChIKey NZTGVGORBGCOFL-UHFFFAOYSA-N
SMILES O=C1OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)NC(C(N(C(C(N(C(C(N(C(C(NC1CO)=O)CC(C)C)C)=O)C(C)C)C)=O)C(CC)C)C)=O)CC(C)C)C(O)C)C)C(C)C)C)C)C(C)C
Metabolite of Species Details
Bipolaris zeicola (NCBI:txid5017) See: DOI
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 BZR-cotoxin I (CHEBI:198246) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
18-butan-2-yl-24-(1-hydroxyethyl)-9-(hydroxymethyl)-3,4,13,16,19,25-hexamethyl-12,21-bis(2-methylpropyl)-6,15,27-tri(propan-2-yl)-1,7-dioxa-4,10,13,16,19,22,25-heptazacycloheptacosane-2,5,8,11,14,17,20,23,26-nonone
Manual Xref Database
155428 ChemSpider
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