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CHEBI:211604 - Graphiumin B

ChEBI IDCHEBI:211604
ChEBI NameGraphiumin B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC34H44N2O10S4
Net Charge0
Average Mass768.998
Monoisotopic Mass768.18788
SMILESCCCCC[C@H](O)CC(=O)O[C@H]1C=COC=C2C[C@@]34SSSS[C@]5(CC6=COC=C[C@H](OC(=O)C[C@@H](O)CCCCC)[C@H]6N5C3=O)C(=O)N4[C@@H]21
InChIInChI=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
InChIKeyPKQAJSOEDAWFIE-SJQRTZAESA-N
Species of MetaboliteComponentSourceComments
Graphium (ncbitaxon:76204) - PubMed (25899125)
ChEBI Ontology
Outgoing Relation(s)
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
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