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CHEBI:212490 - Graphiumin A

ChEBI IDCHEBI:212490
ChEBI NameGraphiumin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC34H44N2O10S2
Net Charge0
Average Mass704.864
Monoisotopic Mass704.24374
SMILESCCCCC[C@H](O)CC(=O)O[C@H]1C=COC=C2C[C@@]34SS[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/C34H44N2O10S2/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(36,48-47-33)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
InChIKeyKSMQCJNGMSYVJZ-SJQRTZAESA-N
Species of MetaboliteComponentSourceComments
Graphium (ncbitaxon:76204) - PubMed (25899125)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Graphiumin A (CHEBI:212490) is a 2,5-diketopiperazines (CHEBI:65061)
Graphiumin A (CHEBI:212490) is a indoles (CHEBI:24828)
Graphiumin A (CHEBI:212490) is a organic disulfide (CHEBI:35489)
Graphiumin A (CHEBI:212490) is a organic heteropentacyclic compound (CHEBI:38164)
IUPAC Name 
[(1R,4S,5S,12R,15S,16S)-16-[(3S)-3-hydroxyoctanoyl]oxy-2,13-dioxo-8,19-dioxa-23,24-dithia-3,14-diazahexacyclo[10.10.2.01,14.03,12.04,10.015,21]tetracosa-6,9,17,20-tetraen-5-yl] (3S)-3-hydroxyoctanoate
Manual XrefsDatabases
40256642ChemSpider