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

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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 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 ID CHEBI:206642
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H36O5
Net Charge 0
Average Mass 440.580
Monoisotopic Mass 440.25627
InChI InChI=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
InChIKey MJJYRBWVKARFOM-FORJUWHVSA-N
SMILES O=C(O)C1=CC2=C(O[C@@H]3C[C@@H]4C([C@H](O)CC[C@]4(C5=C3[C@](C2)([C@@H](C[C@@H]5O)C)C)C)(C)C)C=C1
Metabolite of Species Details
Nostoc (NCBI:txid1177) See: PubMed
ChEBI Ontology
Outgoing 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 Xref Database
8678664 ChemSpider
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