EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:206642 - 8-[(5-carboxy-2,9-epoxy)benzyl]-2,5-dihydroxy-1,1,4a,7,8-pentamethyl-1,2,3,4,4a,6,7,8,9,10,10a-dodecahydrophenanthrene

ChEBI IDCHEBI:206642
ChEBI Name8-[(5-carboxy-2,9-epoxy)benzyl]-2,5-dihydroxy-1,1,4a,7,8-pentamethyl-1,2,3,4,4a,6,7,8,9,10,10a-dodecahydrophenanthrene
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H36O5
Net Charge0
Average Mass440.580
Monoisotopic Mass440.25627
SMILESC[C@@H]1C[C@H](O)C2=C3[C@@H](C[C@@H]4C(C)(C)[C@H](O)CC[C@@]24C)Oc2ccc(C(=O)O)cc2C[C@@]31C
InChIInChI=1S/C27H36O5/c1-14-10-17(28)22-23-19(12-20-25(2,3)21(29)8-9-26(20,22)4)32-18-7-6-15(24(30)31)11-16(18)13-27(14,23)5/h6-7,11,14,17,19-21,28-29H,8-10,12-13H2,1-5H3,(H,30,31)/t14-,17+,19-,20-,21-,26-,27-/m1/s1
InChIKeyMJJYRBWVKARFOM-FORJUWHVSA-N
Species of MetaboliteComponentSourceComments
Nostoc (ncbitaxon:1177) - PubMed (11000038)
ChEBI Ontology
Outgoing Relation(s)
8-[(5-carboxy-2,9-epoxy)benzyl]-2,5-dihydroxy-1,1,4a,7,8-pentamethyl-1,2,3,4,4a,6,7,8,9,10,10a-dodecahydrophenanthrene (CHEBI:206642) is a aromatic ether (CHEBI:35618)
IUPAC Name 
(1R,3S,5R,8R,10S,12R,13R)-5,10-dihydroxy-4,4,8,12,13-pentamethyl-21-oxapentacyclo[11.8.1.03,8.09,22.015,20]docosa-9(22),15(20),16,18-tetraene-17-carboxylic acid
Manual XrefsDatabases
8678664ChemSpider