(-)-16alpha,17-Dihydroxy-atisan-3-one (CHEBI:186802)

Main

ChEBI Ontology

Automatic Xrefs

Reactions

Pathways

Models

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	(-)-16alpha,17-Dihydroxy-atisan-3-one

ChEBI ID	CHEBI:186802

Stars	This entity has been manually annotated by a third party.

Submitter	MetaboLights

Supplier Information

Download	Molfile XML SDF

Formula

C20H32O3

Net Charge

Average Mass

320.473

Monoisotopic Mass

320.23514

InChI

InChI=1S/C20H32O3/c1-17(2)14-5-9-19-8-4-13(20(23,11-19)12-21)10-15(19)18(14,3)7-6-16(17)22/h13-15,21,23H,4-12H2,1-3H3/t13?,14-,15+,18-,19-,20+/m1/s1

InChIKey

GFMRAAZMCOCUCY-NMVHXVBCSA-N

SMILES

O[C@]1(C2C[C@@]3([C@@](C1)(CC[C@]4([C@]3(CCC(=O)C4(C)C)C)[H])CC2)[H])CO

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	(-)-16alpha,17-Dihydroxy-atisan-3-one (CHEBI:186802) has parent hydride atisane (CHEBI:36471) (-)-16alpha,17-Dihydroxy-atisan-3-one (CHEBI:186802) is a diterpenoid (CHEBI:23849)

IUPAC Name

(1S,4S,9S,10R,13R)-13-hydroxy-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-6-one