EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:17251 - pentalenene

ChEBI IDCHEBI:17251
ChEBI Namepentalenene
Stars
Secondary ChEBI IDsCHEBI:7975, CHEBI:14747, CHEBI:25885, CHEBI:58076
Last Modified3 August 2014
DownloadsMolfile
FormulaC15H24
Net Charge0
Average Mass204.357
Monoisotopic Mass204.18780
SMILES[H][C@@]12CC[C@@H](C)[C@@]13CC(C)(C)C[C@@]3([H])C=C2C
InChIInChI=1S/C15H24/c1-10-7-12-8-14(3,4)9-15(12)11(2)5-6-13(10)15/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12-,13+,15-/m1/s1
InChIKeyYGIVIHRLDOVJLL-GUIRCDHDSA-N
ChEBI Ontology
Outgoing Relation(s)
pentalenene (CHEBI:17251) is a ortho-fused tricyclic hydrocarbon (CHEBI:37089)
pentalenene (CHEBI:17251) is a sesquiterpene (CHEBI:35189)
Incoming Relation(s)
1-deoxy-11-oxopentalenic acid (CHEBI:70797) has functional parent pentalenene (CHEBI:17251)
1-deoxy-11β-hydroxypentalenic acid (CHEBI:70796) has functional parent pentalenene (CHEBI:17251)
1-deoxypentalenic acid (CHEBI:68832) has functional parent pentalenene (CHEBI:17251)
pentalen-13-al (CHEBI:63244) has functional parent pentalenene (CHEBI:17251)
pentalen-13-ol (CHEBI:63243) has functional parent pentalenene (CHEBI:17251)
pentalenic acid (CHEBI:68665) has functional parent pentalenene (CHEBI:17251)
IUPAC Name 
(1R,3aS,5aS,8aR)-1,4,7,7-tetramethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene
Synonyms  Source
PentaleneneKEGG COMPOUND
(1alpha,3a alpha,5a beta,8aR*)-1,2,3,3a,5a,6,7,8-octahydro-1,4,7,7-tetramethylcyclopenta(c)pentaleneChEBI
(1R,3aS,5aS,8aR)-1,2,3,3a,5a,6,7,8-octahydro-1,4,7,7-tetramethylcyclopenta[c]pentaleneIUBMB
(+)-pentaleneneChEBI
UniProt Name  Source
pentaleneneUniProt
Manual XrefsDatabases
C01841KEGG COMPOUND
C00021799KNApSAcK
Registry NumbersSources
Reaxys:3603613Reaxys
CAS:73306-73-7KEGG COMPOUND