CHEBI:201344 - Graphiumin C

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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 C
ChEBI ID CHEBI:201344
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C36H50N2O10S2
Net Charge 0
Average Mass 734.920
Monoisotopic Mass 734.29069
InChI InChI=1S/C36H50N2O10S2/c1-5-7-9-11-25(39)17-29(41)47-27-13-15-45-21-23-19-35(49-3)34(44)38-32-24(20-36(38,50-4)33(43)37(35)31(23)27)22-46-16-14-28(32)48-30(42)18-26(40)12-10-8-6-2/h13-16,21-22,25-28,31-32,39-40H,5-12,17-20H2,1-4H3/t25-,26-,27-,28-,31-,32-,35+,36+/m0/s1
InChIKey ZTPYZCKBNVVRJH-UNGBEAOESA-N
SMILES S([C@@]12N(C(=O)[C@]3(SC)CC=4[C@H](N3C1=O)[C@@H](OC(=O)C[C@@H](O)CCCCC)C=COC4)[C@@H]5[C@@H](OC(=O)C[C@@H](O)CCCCC)C=COC=C5C2)C
Metabolite of Species Details
Graphium (NCBI:txid76204) See: PubMed
ChEBI Ontology
Outgoing Graphiumin C (CHEBI:201344) has functional parent α-amino acid (CHEBI:33704)
Graphiumin C (CHEBI:201344) is a organonitrogen compound (CHEBI:35352)
Graphiumin C (CHEBI:201344) is a organooxygen compound (CHEBI:36963)
IUPAC Name
[(1R,4S,5S,12R,15S,16S)-16-[(3S)-3-hydroxyoctanoyl]oxy-1,12-bis(methylsulanyl)-2,13-dioxo-8,19-dioxa-3,14-diazapentacyclo[12.8.0.03,12.04,10.015,21]docosa-6,9,17,20-tetraen-5-yl] (3S)-3-hydroxyoctanoate
Manual Xref Database
40256644 ChemSpider
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