CHEBI:227734 - Graphiumin I

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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 I
ChEBI ID CHEBI:227734
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C26H28N2O6S2
Net Charge 0
Average Mass 528.640
Monoisotopic Mass 528.13888
InChI InChI=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
InChIKey UGWJLBJDVGMOCP-ANPOYOEPSA-N
SMILES S1S[C@]23N([C@@H]4[C@@H](OC(=O)C[C@@H](O)CCCCC)C=COC=C4C2)C([C@]15N(C=6C=CC=CC6C5)C3=O)=O
Metabolite of Species Details
Graphium (NCBI:txid76204) See: DOI
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Xref Database
44210901 ChemSpider
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