CHEBI:203476 - Graphiumin H

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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 Graphiumin H
ChEBI ID CHEBI:203476
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C31H38N2O8S2
Net Charge 0
Average Mass 630.770
Monoisotopic Mass 630.20696
InChI InChI=1S/C31H38N2O8S2/c1-7-16(2)25(35)17(3)26(36)18(4)27(37)41-22-10-8-9-19-13-30(42-5)28(38)32-23-20(15-40-12-11-21(23)34)14-31(32,43-6)29(39)33(30)24(19)22/h7-12,15,17-18,21-24,26,34,36H,13-14H2,1-6H3/b16-7+/t17?,18?,21-,22-,23-,24-,26?,30+,31+/m0/s1
InChIKey DBVGKRIYSSJHML-UBWFRMKNSA-N
SMILES S([C@@]12N(C(=O)[C@]3(SC)CC=4[C@H](N3C1=O)[C@@H](OC(=O)C(C(O)C(C(=O)/C(=C/C)/C)C)C)C=CC4)[C@@H]5[C@@H](O)C=COC=C5C2)C
Metabolite of Species Details
Graphium (NCBI:txid76204) See: PubMed
ChEBI Ontology
Outgoing Graphiumin H (CHEBI:203476) has functional parent α-amino acid (CHEBI:33704)
Graphiumin H (CHEBI:203476) is a organonitrogen compound (CHEBI:35352)
Graphiumin H (CHEBI:203476) is a organooxygen compound (CHEBI:36963)
IUPAC Name
[(1R,4S,5S,11R,14S,15S)-15-hydroxy-1,11-bis(methylsulanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-6,8,16,19-tetraen-5-yl] (E)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate
Manual Xref Database
78445114 ChemSpider
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