CHEBI:191761 - 22alpha-Hydroxyerythrodiol

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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 22alpha-Hydroxyerythrodiol
ChEBI ID CHEBI:191761
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H50O3
Net Charge 0
Average Mass 458.727
Monoisotopic Mass 458.37600
InChI InChI=1S/C30H50O3/c1-25(2)16-20-19-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-29(22,7)28(19,6)14-15-30(20,18-31)24(33)17-25/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21-,22+,23-,24-,27-,28+,29+,30-/m0/s1
InChIKey YXTURDGNXCWFHX-NEPODAOMSA-N
SMILES O[C@@H]1C([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@](CC4)([C@@H](O)CC(C5)(C)C)CO)[H])=CC3)C)(CC2)C)[H])(CC1)C)[H])(C)C
Metabolite of Species Details
Ulmus parvifolia (NCBI:txid63058) Found in bark (BTO:0001301). See: MetaboLights Study
Ulmus parvifolia (NCBI:txid63058) Found in seed (BTO:0001226). See: MetaboLights Study
ChEBI Ontology
Outgoing 22alpha-Hydroxyerythrodiol (CHEBI:191761) is a triterpenoid (CHEBI:36615)
IUPAC Name
(3S,4aR,6aR,6bS,8aR,9S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol
Manual Xref Database
10217356 ChemSpider
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