CHEBI:224140 - Myrothecine 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 Myrothecine D
ChEBI ID CHEBI:224140
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C29H38O11
Net Charge 0
Average Mass 562.612
Monoisotopic Mass 562.24141
InChI InChI=1S/C29H38O11/c1-25(34)8-9-27-14-36-20(31)11-15-6-10-37-28(21(32)24(33)40-22(15)28)7-4-3-5-19(30)38-17-12-18-29(35,26(17,27)2)13-16(25)23(27)39-18/h3,5,11,16-18,21-24,32-35H,4,6-10,12-14H2,1-2H3/t16-,17+,18+,21+,22+,23+,24-,25-,26+,27+,28?,29-/m0/s1
InChIKey ADRJPBVYZIYWCD-YUZGNFHCSA-N
SMILES O=C1OC[C@@]23[C@@]4([C@@]5(O)[C@H](O[C@@H]2[C@@H]([C@](O)(C)CC3)C5)C[C@H]4OC(=O)C=CCCC67[C@@H](C(=C1)CCO6)O[C@H](O)[C@H]7O)C
Metabolite of Species Details
Paramyrothecium roridum (NCBI:txid1859971) See: PubMed
ChEBI Ontology
Outgoing Myrothecine D (CHEBI:224140) is a macrolide (CHEBI:25106)
IUPAC Name
(8R,9S,10R,11R,13R,14S,15S,18R,24R,26S,27S)-10,15,26,27-tetrahydroxy-9,15-dimethyl-7,12,20,25,28-pentaoxaheptacyclo[21.4.3.18,11.110,14.01,24.09,18.013,18]dotriaconta-4,22-diene-6,21-dione