CHEBI:168151 - Liquoric acid

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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 Liquoric acid
ChEBI ID CHEBI:168151
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C30H44O5
Net Charge 0
Average Mass 484.677
Monoisotopic Mass 484.31887
InChI InChI=1S/C30H44O5/c1-25(2)19-8-11-29(6)23(26(19,3)10-9-20(25)32)18(31)12-16-17-13-28(5,24(33)34)21-14-27(17,4)22(35-21)15-30(16,29)7/h12,17,19-23,32H,8-11,13-15H2,1-7H3,(H,33,34)/t17-,19?,20-,21+,22+,23?,26-,27-,28+,29+,30+/m0/s1
InChIKey NGWKGSCSHDHHAJ-YPFQVHCOSA-N
SMILES O1[C@]2([C@@]3([C@](C=4[C@]([C@]5(C([C@@]6(C(CC5)C([C@@H](O)CC6)(C)C)C)C(=O)C4)C)(C2)C)(C[C@@]([C@]1(C3)[H])(C)C(O)=O)[H])C)[H]
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing Liquoric acid (CHEBI:168151) is a triterpenoid (CHEBI:36615)
IUPAC Name
(1R,3S,4R,9S,12S,17S,19R,20R,22S)-9-hydroxy-3,4,8,8,12,19,22-heptamethyl-14-oxo-23-oxahexacyclo[18.2.1.03,16.04,13.07,12.017,22]tricos-15-ene-19-carboxylic acid
Manual Xrefs Databases
35013730 ChemSpider
HMDB0034512 HMDB
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