CHEBI:204795 - Hypogeamicin A

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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 Hypogeamicin A
ChEBI ID CHEBI:204795
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C38H44N2O14S
Net Charge 0
Average Mass 784.830
Monoisotopic Mass 784.25133
InChI InChI=1S/C38H44N2O14S/c1-5-7-25-37(49)33(47)29-21(9-17(51-3)11-23(29)41)31(45)35(37,15-19(53-25)13-27(39)43)55-36-16-20(14-28(40)44)54-26(8-6-2)38(36,50)34(48)30-22(32(36)46)10-18(52-4)12-24(30)42/h9-12,19-20,25-26,41-42,49-50H,5-8,13-16H2,1-4H3,(H2,39,43)(H2,40,44)/t19-,20-,25-,26-,35+,36+,37+,38+/m1/s1
InChIKey BHFIVAGXJHEBFL-IKLOEFKXSA-N
SMILES S([C@@]12C(=O)C3=C(C(O)=CC(=C3)OC)C([C@@]1(O)[C@H](O[C@@H](C2)CC(=O)N)CCC)=O)[C@@]45C(=O)C6=C(C(O)=CC(=C6)OC)C([C@@]4(O)[C@H](O[C@@H](C5)CC(=O)N)CCC)=O
Metabolite of Species Details
Nonomuraea (NCBI:txid83681) See: PubMed
ChEBI Ontology
Outgoing Hypogeamicin A (CHEBI:204795) is a benzochromenone (CHEBI:64986)
Hypogeamicin A (CHEBI:204795) is a glycoside (CHEBI:24400)
IUPAC Name
2-[(1R,3R,4aR,10aS)-4a-[[(1R,3R,4aR,10aS)-3-(2-amino-2-oxoethyl)-9,10a-dihydroxy-7-methoxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-4a-yl]sulanyl]-9,10a-dihydroxy-7-methoxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetamide
Manual Xref Database
58113309 ChemSpider
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