CHEBI:201559 - Chlorothricin

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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 Chlorothricin
ChEBI ID CHEBI:201559
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C50H63ClO16
Net Charge 0
Average Mass 955.490
Monoisotopic Mass 954.38046
InChI InChI=1S/C50H63ClO16/c1-24-23-50-29(20-31(24)45(55)56)13-10-8-7-9-12-28-16-17-30-32(49(28,5)48(59)66-43(44(50)54)47(58)67-50)14-11-15-35(30)63-38-21-34(52)42(27(4)62-38)65-39-22-37(41(53)26(3)61-39)64-46(57)40-25(2)33(51)18-19-36(40)60-6/h10,13,16-20,24,26-30,32,34-35,37-39,41-42,52-54H,7-9,11-12,14-15,21-23H2,1-6H3,(H,55,56)
InChIKey WUXHQHDSSKBJFH-UHFFFAOYSA-N
SMILES ClC1=C(C(=C(OC)C=C1)C(=O)OC2C(O)C(OC(C2)OC3C(O)CC(OC4C5C=CC6CCCCC=CC7C8(C(=C(OC(C6(C5CCC4)C)=O)C(=O)O8)O)CC(C)C(=C7)C(=O)O)OC3C)C)C
ChEBI Ontology
Outgoing Chlorothricin (CHEBI:201559) is a macrolide (CHEBI:25106)
IUPAC Name
(1S,3R,6R,7E,13R,16S,17S,21R,22R)-17-[(2R,4R,5S,6R)-5-[(2S,4R,5R,6R)-4-(3-chloro-6-methoxy-2-methylbenzoyl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-28-hydroxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-4-carboxylic acid
Manual Xref Database
16735737 ChemSpider
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