CHEBI:223878 - Isarubrolone E

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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 Isarubrolone E
ChEBI ID CHEBI:223878
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information eMolecules:534594
Download Molfile XML SDF
Formula C26H26NO10
Net Charge +1
Average Mass 512.490
Monoisotopic Mass 512.15512
InChI InChI=1S/C26H25NO10/c1-5-14-19-17-11(6-9(2)27(19)8-15(29)36-14)16-12(20(17)30)7-13(28)18-23(21(16)31)37-25-26(18,33)24(32)22(34-4)10(3)35-25/h6-7,10,14,22,24-25,32-33H,5,8H2,1-4H3/p+1/t10-,14-,22-,24-,25+,26-/m1/s1
InChIKey DKFVPRCUDYCOTC-OMESWHERSA-O
SMILES O=C1C2=C(O[C@H]3[C@]2(O)[C@H](O)[C@H](OC)[C@@H](C)O3)C(O)=C4C(=C1)C(=O)C=5C6=[N+](CC(=O)O[C@@H]6CC)C(=CC45)C
Metabolite of Species Details
Streptomyces (NCBI:txid1883) See: PubMed
ChEBI Ontology
Outgoing Isarubrolone E (CHEBI:223878) is a α-amino acid ester (CHEBI:46874)
IUPAC Name
(5S,7R,8S,9R,10R,18R)-18-ethyl-2,9,10-trihydroxy-8-methoxy-7,23-dimethyl-4,6,19-trioxa-22-azoniahexacyclo[12.11.0.03,11.05,10.016,25.017,22]pentacosa-1,3(11),13,16(25),17(22),23-hexaene-12,15,20-trione