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CHEBI:201344 - Graphiumin C

ChEBI IDCHEBI:201344
ChEBI NameGraphiumin C
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SubmitterMetaboLights
DownloadsMolfile
FormulaC36H50N2O10S2
Net Charge0
Average Mass734.934
Monoisotopic Mass734.29069
SMILESCCCCC[C@H](O)CC(=O)O[C@H]1C=COC=C2C[C@@]3(SC)C(=O)N4[C@H]5C(=COC=C[C@@H]5OC(=O)C[C@@H](O)CCCCC)C[C@@]4(SC)C(=O)N3[C@@H]21
InChIInChI=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
InChIKeyZTPYZCKBNVVRJH-UNGBEAOESA-N
Species of MetaboliteComponentSourceComments
Graphium (ncbitaxon:76204) - PubMed (25899125)
ChEBI Ontology
Outgoing Relation(s)
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
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