CHEBI:213123 - Myrothecine B

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 Myrothecine B
ChEBI ID CHEBI:213123
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C29H38O11
Net Charge 0
Average Mass 562.612
Monoisotopic Mass 562.24141
InChI InChI=1S/C29H38O11/c1-25(35)8-9-27-15-37-22(33)11-16-6-10-38-28(23(16)34,18(31)14-30)7-4-3-5-21(32)39-19-12-20-29(36,26(19,27)2)13-17(25)24(27)40-20/h3,5,11,17,19-20,23-24,30,34-36H,4,6-10,12-15H2,1-2H3/b5-3-,16-11-/t17-,19+,20+,23+,24?,25-,26?,27+,28+,29?/m0/s1
InChIKey AXFKYKUPJMVMJF-MBHHRFTBSA-N
SMILES O=C1OC[C@@]23C4(C5(O)[C@H](OC2[C@@H]([C@](O)(C)CC3)C5)C[C@H]4OC(=O)C=CCC[C@]6([C@@H](C(=C1)CCO6)O)C(=O)CO)C
Metabolite of Species Details
Myrothecium (NCBI:txid5531) See: PubMed
ChEBI Ontology
Outgoing Myrothecine B (CHEBI:213123) is a macrolide (CHEBI:25106)
IUPAC Name
(3R,6Z,10S,14Z,19R,22S,23S,26R,29R)-1,22,29-trihydroxy-10-(2-hydroxyacetyl)-2,22-dimethyl-4,11,17,25-tetraoxahexacyclo[21.3.1.13,26.110,14.02,19.019,24]nonacosa-6,14-diene-5,16-dione
Manual Xref Database
78445524 ChemSpider
View more database links