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CHEBI:185400 - 6-Hydroxysandoricin

ChEBI IDCHEBI:185400
ChEBI Name6-Hydroxysandoricin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H40O12
Net Charge0
Average Mass604.649
Monoisotopic Mass604.25198
SMILESC=C1C2CC(OC(C)=O)C3(C)C(c4ccoc4)OC(=O)C(O)C13OC1CC(OC(C)=O)C(C)(C)C(C(O)C(=O)OC)C12C
InChIInChI=1S/C31H40O12/c1-14-18-11-21(41-16(3)33)30(7)25(17-9-10-39-13-17)42-27(37)24(35)31(14,30)43-20-12-19(40-15(2)32)28(4,5)23(29(18,20)6)22(34)26(36)38-8/h9-10,13,18-25,34-35H,1,11-12H2,2-8H3
InChIKeyNKHYHRMLCJNKHW-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
6-Hydroxysandoricin (CHEBI:185400) has functional parent tetracarboxylic acid (CHEBI:35742)
6-Hydroxysandoricin (CHEBI:185400) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
methyl 2-[5,11-diacetyloxy-13-(uran-3-yl)-16-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]-2-hydroxyacetate
Manual XrefsDatabases
HMDB0037556HMDB
170506ChemSpider
Registry NumbersSources
CAS:133585-56-5ChemIDplus