CHEBI:203415 - Secoemestrin D

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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 Secoemestrin D
ChEBI ID CHEBI:203415
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H24N2O8S4
Net Charge 0
Average Mass 632.740
Monoisotopic Mass 632.04155
InChI InChI=1S/C27H24N2O8S4/c1-28-24(33)27-13-17-14-36-10-9-21(37-23(32)16-5-8-20(35-2)19(31)11-16)22(17)29(27)25(34)26(28,38-40-41-39-27)12-15-3-6-18(30)7-4-15/h3-11,14,21-22,30-31H,12-13H2,1-2H3/t21-,22-,26+,27+/m0/s1
InChIKey ONXASDRNDFVLMR-DOQQYFFYSA-N
SMILES S1SS[C@]23N([C@@H]4[C@@H](OC(=O)C5=CC(O)=C(OC)C=C5)C=COC=C4C2)C([C@@](S1)(N(C)C3=O)CC6=CC=C(O)C=C6)=O
Metabolite of Species Details
Aspergillus (NCBI:txid5052) 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 Secoemestrin D (CHEBI:203415) is a methoxybenzoic acid (CHEBI:25238)
IUPAC Name
[(1R,8S,9S,12R)-12-[(4-hydroxyphenyl)methyl]-18-methyl-11,17-dioxo-5-oxa-13,14,15,16-tetrathia-10,18-diazatetracyclo[10.4.2.01,10.03,9]octadeca-3,6-dien-8-yl] 3-hydroxy-4-methoxybenzoate
Manual Xref Database
31130300 ChemSpider
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