4,5-dihydro-19-S-methylgeldanamycin (CHEBI:216011)

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CHEBI:216011 - 4,5-dihydro-19-S-methylgeldanamycin

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ChEBI ID	CHEBI:216011
ChEBI Name	4,5-dihydro-19-S-methylgeldanamycin
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C30H44N2O9S
Net Charge	0
Average Mass	608.754
Monoisotopic Mass	608.27675
SMILES	COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)CC/C=C(\C)C(=O)NC(=C(SC)C1=O)C2=O
InChI	InChI=1S/C30H44N2O9S/c1-15-12-19-24(34)22(28(42-8)25(35)27(19)40-7)32-29(36)16(2)10-9-11-20(38-5)26(41-30(31)37)18(4)14-17(3)23(33)21(13-15)39-6/h10,14-15,17,20-21,23,26,33H,9,11-13H2,1-8H3,(H2,31,37)(H,32,36)/b16-10+,18-14+/t15-,17+,20+,21+,23-,26+/m1/s1
InChIKey	BDIJKIUDWJLNEF-JIUNPTPGSA-N

Species of Metabolite	Component	Source	Comments
Streptomyces (ncbitaxon:1883)	-	PubMed (21559026)

ChEBI Ontology

Outgoing Relation(s)
	4,5-dihydro-19-S-methylgeldanamycin (CHEBI:216011) is a azamacrocycle (CHEBI:52898)
	4,5-dihydro-19-S-methylgeldanamycin (CHEBI:216011) is a keratan 6'-sulfate (CHEBI:18331)

IUPAC Name
[(4E,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-21-methylsulanyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate

Manual Xrefs	Databases
78438106	ChemSpider