Salfredin C3 (CHEBI:225807)

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CHEBI:225807 - Salfredin C3

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ChEBI ID	CHEBI:225807
ChEBI Name	Salfredin C3
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C16H15NO8
Net Charge	0
Average Mass	349.295
Monoisotopic Mass	349.07977
SMILES	CC(C(=O)O)N1C(=O)c2cc3c(c(O)c2C1=O)C[C@@H]([C@@H](C)C(=O)O)O3
InChI	InChI=1S/C16H15NO8/c1-5(15(21)22)9-3-7-10(25-9)4-8-11(12(7)18)14(20)17(13(8)19)6(2)16(23)24/h4-6,9,18H,3H2,1-2H3,(H,21,22)(H,23,24)/t5-,6?,9+/m1/s1
InChIKey	VQOAQUIDELNUAB-NCUFMZKJSA-N

Species of Metabolite	Component	Source	Comments
Crucibulum (ncbitaxon:68774)	-	PubMed (7622427)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Salfredin C3 (CHEBI:225807) is a indolyl carboxylic acid (CHEBI:46867)

IUPAC Name
(2R)-2-[(2S)-6-(1-carboxyethyl)-4-hydroxy-5,7-dioxo-2,3-dihydrouro[3,2-]isoindol-2-yl]propanoic acid

Manual Xrefs	Databases
8648399	ChemSpider