CHEBI:211604 - Graphiumin B

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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 B
ChEBI ID CHEBI:211604
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information ZINC000004097885
Download Molfile XML SDF
Formula C34H44N2O10S4
Net Charge 0
Average Mass 768.970
Monoisotopic Mass 768.18788
InChI InChI=1S/C34H44N2O10S4/c1-3-5-7-9-23(37)15-27(39)45-25-11-13-43-19-21-17-33-32(42)36-30-22(18-34(36,48-50-49-47-33)31(41)35(33)29(21)25)20-44-14-12-26(30)46-28(40)16-24(38)10-8-6-4-2/h11-14,19-20,23-26,29-30,37-38H,3-10,15-18H2,1-2H3/t23-,24-,25-,26-,29-,30-,33+,34+/m0/s1
InChIKey PKQAJSOEDAWFIE-SJQRTZAESA-N
SMILES S1SS[C@]23N([C@@H]4[C@@H](OC(=O)C[C@@H](O)CCCCC)C=COC=C4C2)C([C@@]5(S1)N([C@@H]6[C@@H](OC(=O)C[C@@H](O)CCCCC)C=COC=C6C5)C3=O)=O
Metabolite of Species Details
Graphium (NCBI:txid76204) See: PubMed
ChEBI Ontology
Outgoing Graphiumin B (CHEBI:211604) has functional parent α-amino acid (CHEBI:33704)
Graphiumin B (CHEBI:211604) is a organonitrogen compound (CHEBI:35352)
Graphiumin B (CHEBI:211604) is a organooxygen compound (CHEBI:36963)
IUPAC Name
[(1R,4S,5S,12R,15S,16S)-16-[(3S)-3-hydroxyoctanoyl]oxy-2,13-dioxo-8,19-dioxa-23,24,25,26-tetrathia-3,14-diazahexacyclo[10.10.4.01,14.03,12.04,10.015,21]hexacosa-6,9,17,20-tetraen-5-yl] (3S)-3-hydroxyoctanoate
Manual Xref Database
40256643 ChemSpider
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