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CHEBI:145552 - labd-13Z-ene-9,15,16-triol

ChEBI IDCHEBI:145552
ChEBI Namelabd-13Z-ene-9,15,16-triol
Stars
ASCII Namelabd-13Z-ene-9,15,16-triol
DefinitionA labdane diterpenoid that is peregrinol in which one of the hydrogens of the methyl group attached to the double bond has been replaced by a hydroxy group.
Last Modified4 December 2019
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC20H36O3
Net Charge0
Average Mass324.505
Monoisotopic Mass324.26645
SMILES[H][C@@]12CC[C@@H](C)[C@](O)(CC/C(=C/CO)CO)[C@@]1(C)CCCC2(C)C
InChIInChI=1S/C20H36O3/c1-15-6-7-17-18(2,3)10-5-11-19(17,4)20(15,23)12-8-16(14-22)9-13-21/h9,15,17,21-23H,5-8,10-14H2,1-4H3/b16-9-/t15-,17+,19+,20-/m1/s1
InChIKeyNNDLUXBYTPAACV-VFRSJJQYSA-N
ChEBI Ontology
Outgoing Relation(s)
labd-13Z-ene-9,15,16-triol (CHEBI:145552) has functional parent peregrinol (CHEBI:145550)
labd-13Z-ene-9,15,16-triol (CHEBI:145552) is a carbobicyclic compound (CHEBI:36785)
labd-13Z-ene-9,15,16-triol (CHEBI:145552) is a labdane diterpenoid (CHEBI:36770)
labd-13Z-ene-9,15,16-triol (CHEBI:145552) is a primary allylic alcohol (CHEBI:134394)
labd-13Z-ene-9,15,16-triol (CHEBI:145552) is a tertiary alcohol (CHEBI:26878)
labd-13Z-ene-9,15,16-triol (CHEBI:145552) is a triol (CHEBI:27136)
IUPAC Name 
(2Z)-2-{2-[(1R,2R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyldecahydronaphthalen-1-yl]ethyl}but-2-ene-1,4-diol
UniProt Name  Source
labd-13Z-ene-9,15,16-triolUniProt
Citations