17-Dimethylaminogeldanamycin (CHEBI:230965)

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CHEBI:230965 - 17-Dimethylaminogeldanamycin

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ChEBI ID	CHEBI:230965
ChEBI Name	17-Dimethylaminogeldanamycin
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C32H48N4O8
Net Charge	0
Average Mass	616.756
Monoisotopic Mass	616.34721
SMILES	COC1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(CC(C)CC(OC)C(O)C(C)/C=C(\C)C1OC(N)=O)C2=O
InChI	InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10+,21-16+
InChIKey	KUFRQPKVAWMTJO-ZOZIFLKYSA-N

Species of Metabolite	Component	Source	Comments
Mus musculus (ncbitaxon:10090)	feces (BTO:0000440)	MetaboLights (MTBLS9100)

Roles Classification

Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).

ChEBI Ontology

Outgoing Relation(s)
	17-Dimethylaminogeldanamycin (CHEBI:230965) is a enamine (CHEBI:47989)
	17-Dimethylaminogeldanamycin (CHEBI:230965) is a enone (CHEBI:51689)

IUPAC Name
[(4E,6Z,10E)-19-[2-(dimethylamino)ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate