CHEBI:230965 - 17-Dimethylaminogeldanamycin

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 17-Dimethylaminogeldanamycin
ChEBI ID CHEBI:230965
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C32H48N4O8
Net Charge 0
Average Mass 616.756
Monoisotopic Mass 616.34721
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
SMILES O(C1CC(CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)C(=CC=CC(OC)C(OC(=O)N)C(=CC(C1O)C)C)C)C2=O)C)C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). See: MetaboLights Study
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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