CHEBI:186542 - Goniodomin A

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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 Goniodomin A
ChEBI ID CHEBI:186542
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C43H60O12
Net Charge 0
Average Mass 768.941
Monoisotopic Mass 768.40848
InChI InChI=1S/C43H60O12/c1-22-18-19-49-43(48,28(22)7)36-13-8-10-29(44)37(46)27(6)31-16-17-34(50-31)32-11-9-12-33(51-32)35-15-14-25(4)42(54-35)21-24(3)26(5)39(55-42)40-30(45)20-23(2)38(53-40)41(47)52-36/h8-9,11,13,22,24,28-40,44-46,48H,2,4-6,10,12,14-21H2,1,3,7H3/b13-8-
InChIKey UBLDAHNUOSMNHW-JYRVWZFOSA-N
SMILES O1C23OC(C4OC(C(CC4O)=C)C(OC(C5(OCCC(C5C)C)O)C=CCC(O)C(O)C(C6OC(C7OC(C1CCC2=C)CC=C7)CC6)=C)=O)C(C(C3)C)=C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
ChEBI Ontology
Outgoing Goniodomin A (CHEBI:186542) is a macrolide (CHEBI:25106)
IUPAC Name
(19Z)-16,17,27-trihydroxy-21-(2-hydroxy-3,4-dimethyloxan-2-yl)-31-methyl-2,15,25,30-tetramethylidene-22,33,34,35,36,37-hexaoxahexacyclo[27.3.1.11,5.16,10.111,14.124,28]heptatriaconta-8,19-dien-23-one
Manual Xref Database
4945078 ChemSpider
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Registry Number Type Source
112923-40-7 CAS Registry Number ChemIDplus