CHEBI:191989 - Faradiol

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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 Faradiol
ChEBI ID CHEBI:191989
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H50O2
Net Charge 0
Average Mass 442.728
Monoisotopic Mass 442.38108
InChI InChI=1S/C30H50O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h11,19-25,31-32H,9-10,12-17H2,1-8H3/t19-,20-,21+,22-,23+,24+,25-,27+,28-,29-,30-/m1/s1
InChIKey BNHIQKVOPNHQKO-IMLFCHQCSA-N
SMILES O[C@H]1C[C@]2([C@]3([C@@]([C@@]4([C@@](CC3)(C([C@@H](O)CC4)(C)C)[H])C)(CC[C@@]2([C@@]5([C@@]1(CC=C([C@H]5C)C)C)[H])[H])[H])C)C
Metabolite of Species Details
Populus trichocarpa (NCBI:txid3694) Found in root (BTO:0001188). See: MetaboLights Study
ChEBI Ontology
Outgoing Faradiol (CHEBI:191989) is a triterpenoid (CHEBI:36615)
IUPAC Name
(3S,4aR,6aR,6aR,6bR,8S,8aS,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,8-diol
Manual Xref Database
8021936 ChemSpider
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Registry Number Type Source
20554-95-4 CAS Registry Number ChemIDplus