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CHEBI:227734 - Graphiumin I

ChEBI IDCHEBI:227734
ChEBI NameGraphiumin I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H28N2O6S2
Net Charge0
Average Mass528.652
Monoisotopic Mass528.13888
SMILESCCCCC[C@H](O)CC(=O)O[C@H]1C=COC=C2C[C@@]34SS[C@]5(Cc6ccccc6N5C3=O)C(=O)N4[C@@H]21
InChIInChI=1S/C26H28N2O6S2/c1-2-3-4-8-18(29)12-21(30)34-20-10-11-33-15-17-14-26-23(31)27-19-9-6-5-7-16(19)13-25(27,35-36-26)24(32)28(26)22(17)20/h5-7,9-11,15,18,20,22,29H,2-4,8,12-14H2,1H3/t18-,20-,22-,25+,26+/m0/s1
InChIKeyUGWJLBJDVGMOCP-ANPOYOEPSA-N
Species of MetaboliteComponentSourceComments
Graphium (ncbitaxon:76204) - DOI (10.20307/nps.2015.21.4.255)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Graphiumin I (CHEBI:227734) is a indolyl carboxylic acid (CHEBI:46867)
IUPAC Name 
[(1R,4S,5S,12R)-2,13-dioxo-8-oxa-22,23-dithia-3,14-diazahexacyclo[10.9.2.01,14.03,12.04,10.015,20]tricosa-6,9,15,17,19-pentaen-5-yl] (3S)-3-hydroxyoctanoate
Manual XrefsDatabases
44210901ChemSpider