CHEBI:207504 - Botcinic acid

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ChEBI Name Botcinic acid
ChEBI ID CHEBI:207504
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C20H34O8
Net Charge 0
Average Mass 402.484
Monoisotopic Mass 402.22537
InChI InChI=1S/C20H34O8/c1-6-7-8-14(21)9-10-15(22)27-16-11(2)17(23)20(5,28-13(16)4)18(24)12(3)19(25)26/h9-14,16-18,21,23-24H,6-8H2,1-5H3,(H,25,26)/b10-9+/t11-,12-,13+,14+,16-,17+,18+,20+/m1/s1
InChIKey XGNHXARWXKZZNY-HZVPPPABSA-N
SMILES O=C(O[C@H]1[C@@H](O[C@@]([C@@H](O)[C@H](C(=O)O)C)(C)[C@H]([C@@H]1C)O)C)/C=C/[C@@H](O)CCCC
Metabolite of Species Details
Botrytis cinerea (NCBI:txid40559) See: PubMed
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
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ChEBI Ontology
Outgoing Botcinic acid (CHEBI:207504) is a 3-hydroxy carboxylic acid (CHEBI:61355)
IUPAC Name
(2R,3S)-3-hydroxy-3-[(2S,3S,4S,5R,6S)-3-hydroxy-5-[(E,4S)-4-hydroxyoct-2-enoyl]oxy-2,4,6-trimethyloxan-2-yl]-2-methylpropanoic acid
Manual Xref Database
9684402 ChemSpider
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