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CHEBI:172718 - Isocyclocalamin

ChEBI IDCHEBI:172718
ChEBI NameIsocyclocalamin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H34O9
Net Charge0
Average Mass502.560
Monoisotopic Mass502.22028
SMILESCOC(=O)CC1OC(C)(C)C2C(O)C(=O)C3(C)C(CCC4(C)C(c5ccoc5)OC(=O)C5OC543)C12C
InChIInChI=1S/C27H34O9/c1-23(2)18-17(29)19(30)26(5)14(25(18,4)15(35-23)11-16(28)32-6)7-9-24(3)20(13-8-10-33-12-13)34-22(31)21-27(24,26)36-21/h8,10,12,14-15,17-18,20-21,29H,7,9,11H2,1-6H3
InChIKeyBPAWUWIFAKISJD-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood plasma (BTO:0000131) MetaboLights (MTBLS2633)
ChEBI Ontology
Outgoing Relation(s)
Isocyclocalamin (CHEBI:172718) is a steroid lactone (CHEBI:26766)
IUPAC Name 
methyl 2-[7-(uran-3-yl)-17-hydroxy-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-13-yl]acetate
Manual XrefsDatabases
35013878ChemSpider
HMDB0035222HMDB