CHEBI:205230 - (4S)-4,5-dihydro-4-hydroxygeldanamycin

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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 (4S)-4,5-dihydro-4-hydroxygeldanamycin
ChEBI ID CHEBI:205230
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C29H42N2O10
Net Charge 0
Average Mass 578.659
Monoisotopic Mass 578.28395
InChI InChI=1S/C29H42N2O10/c1-14-8-19-25(35)20(13-21(33)27(19)40-7)31-28(36)17(4)11-18(32)12-23(39-6)26(41-29(30)37)16(3)10-15(2)24(34)22(9-14)38-5/h10-11,13-15,18,22-24,26,32,34H,8-9,12H2,1-7H3,(H2,30,37)(H,31,36)/b16-10+,17-11+/t14-,15+,18-,22+,23+,24-,26+/m1/s1
InChIKey HNYXYDNFRIJYMY-HBDFPOJRSA-N
SMILES O=C1NC=2C(=O)C(=C(OC)C(C2)=O)C[C@H](C[C@H](OC)[C@H](O)[C@H](C=C([C@@H]([C@H](C[C@@H](C=C1C)O)OC)OC(=O)N)C)C)C
Metabolite of Species Details
Streptomyces (NCBI:txid1883) See: PubMed
ChEBI Ontology
Outgoing (4S)-4,5-dihydro-4-hydroxygeldanamycin (CHEBI:205230) is a azamacrocycle (CHEBI:52898)
(4S)-4,5-dihydro-4-hydroxygeldanamycin (CHEBI:205230) is a keratan 6'-sulfate (CHEBI:18331)
IUPAC Name
[(4E,6S,8S,9S,10E,12S,13R,14S,16R)-6,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate
Manual Xref Database
28524552 ChemSpider
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