CHEBI:204648 - GTRI-BB

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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 GTRI-BB
ChEBI ID CHEBI:204648
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C33H26O13
Net Charge 0
Average Mass 630.558
Monoisotopic Mass 630.13734
InChI InChI=1S/C33H26O13/c1-10-22-26(30(40)18(44-10)8-20(36)43-3)31(41)24-14(28(22)38)4-12(6-16(24)34)13-5-15-25(17(35)7-13)32(42)27-23(29(15)39)11(2)45-19-9-21(37)46-33(19)27/h4-7,10-11,18-19,30,33-35,40H,8-9H2,1-3H3/t10-,11-,18-,19-,30+,33?/m0/s1
InChIKey HODQAOCEAGGJKA-VCIWARJVSA-N
SMILES O=C1C2=C(O)C=C(C3=CC(O)=C4C(=O)C=5C6OC(=O)C[C@@H]6O[C@H](C5C(C4=C3)=O)C)C=C2C(=O)C7=C1[C@H](O)[C@H](CC(=O)OC)O[C@H]7C
Metabolite of Species Details
Micromonospora (NCBI:txid1873) See: PubMed
ChEBI Ontology
Outgoing GTRI-BB (CHEBI:204648) is a lactone (CHEBI:25000)
GTRI-BB (CHEBI:204648) is a lignan (CHEBI:25036)
IUPAC Name
methyl 2-[(1S,3S,4S)-4,6-dihydroxy-8-[(15S,17S)-7-hydroxy-17-methyl-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraen-5-yl]-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
Manual Xref Database
78439689 ChemSpider
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