Thiocarboxylic B (CHEBI:225458)

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CHEBI:225458 - Thiocarboxylic B

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ChEBI ID	CHEBI:225458
ChEBI Name	Thiocarboxylic B
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C19H20O6S
Net Charge	0
Average Mass	376.430
Monoisotopic Mass	376.09806
SMILES	CC/C=C/C=C/[C@@]1(C)OC(c2cc(C(=O)O)sc2C)=C(C(=O)OC)C1=O
InChI	InChI=1S/C19H20O6S/c1-5-6-7-8-9-19(3)16(20)14(18(23)24-4)15(25-19)12-10-13(17(21)22)26-11(12)2/h6-10H,5H2,1-4H3,(H,21,22)/b7-6+,9-8+/t19-/m1/s1
InChIKey	LLUVJCXYOGCDRG-KIKMEVCESA-N

Species of Metabolite	Component	Source	Comments
Penicillium (ncbitaxon:5073)	-	PubMed (33314934)

Roles Classification

Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base).

ChEBI Ontology

Outgoing Relation(s)
	Thiocarboxylic B (CHEBI:225458) is a thiophenecarboxylic acid (CHEBI:48436)

IUPAC Name
4-[(5R)-5-[(1E,3E)-hexa-1,3-dienyl]-3-methoxycarbonyl-5-methyl-4-oxouran-2-yl]-5-methylthiophene-2-carboxylic acid