CHEBI:205854 - Emestrin 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 Emestrin I
ChEBI ID CHEBI:205854
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C29H30N2O7S2
Net Charge 0
Average Mass 582.690
Monoisotopic Mass 582.14944
InChI InChI=1S/C29H30N2O7S2/c1-30-26(34)29(40-4)16-20-17-37-13-12-23(38-25(33)19-10-11-22(36-2)21(32)14-19)24(20)31(29)27(35)28(30,39-3)15-18-8-6-5-7-9-18/h5-14,17,23-24,32H,15-16H2,1-4H3/t23-,24-,28+,29+/m0/s1
InChIKey DCDQBIQRLOCMAZ-OMICENBGSA-N
SMILES S([C@]1(N(C(=O)[C@]2(SC)CC=3[C@H](N2C1=O)[C@@H](OC(=O)C4=CC(O)=C(OC)C=C4)C=COC3)C)CC5=CC=CC=C5)C
Metabolite of Species Details
Podospora australis (NCBI:txid1536484) See: PubMed
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 Emestrin I (CHEBI:205854) is a methoxybenzoic acid (CHEBI:25238)
IUPAC Name
[(1S,4R,7R,14S)-4-benzyl-5-methyl-4,7-bis(methylsulanyl)-3,6-dioxo-11-oxa-2,5-diazatricyclo[7.5.0.02,7]tetradeca-9,12-dien-14-yl] 3-hydroxy-4-methoxybenzoate
Manual Xref Database
76777811 ChemSpider
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