CHEBI:191971 - Coriandrinonediol

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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 Coriandrinonediol
ChEBI ID CHEBI:191971
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)13-11-23(33)30(8)19(25)9-16-29(7)24(30)18(31)17-21-27(5)14-12-22(32)26(3,4)20(27)10-15-28(21,29)6/h18-22,24,31-32H,9-17H2,1-8H3/t18?,19?,20-,21+,22?,24?,27-,28+,29+,30+/m0/s1
InChIKey GGVUQGXIFKUXHY-REFDUXKVSA-N
SMILES OC1C2[C@]([C@]3([C@@]([C@@]4([C@@](CC3)(C(C(O)CC4)(C)C)[H])C)(C1)[H])C)(CCC5[C@@]2(C(=O)CCC5(C)C)C)C
Metabolite of Species Details
Populus trichocarpa (NCBI:txid3694) Found in root (BTO:0001188). See: MetaboLights Study
ChEBI Ontology
Outgoing Coriandrinonediol (CHEBI:191971) is a triterpenoid (CHEBI:36615)
IUPAC Name
(6aR,6aR,6bR,8aR,12aR,14S,14bS)-10,14-dihydroxy-4,4,6a,6b,9,9,12a,14b-octamethyl-3,4a,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydro-2H-picen-1-one
Manual Xrefs Databases
35014669 ChemSpider
HMDB0038799 HMDB
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