CHEBI:226107 - Etnangien methyl ester

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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 Etnangien methyl ester
ChEBI ID CHEBI:226107
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C50H78O11
Net Charge 0
Average Mass 855.163
Monoisotopic Mass 854.55441
InChI InChI=1S/C50H78O11/c1-35(23-18-14-12-10-9-11-13-15-20-25-41(51)31-36(2)29-30-47(55)60-8)32-44(53)38(4)46-33-42(52)26-22-28-43(59-7)27-21-17-16-19-24-37(3)49(57)40(6)50(58)39(5)45(54)34-48(56)61-46/h9-21,23,31-32,37-46,49-54,57-58H,22,24-30,33-34H2,1-8H3/b10-9+,13-11+,14-12+,19-16+,20-15+,21-17-,23-18+,35-32+,36-31+/t37-,38+,39+,40-,41-,42+,43+,44+,45+,46-,49+,50-/m0/s1
InChIKey MAHWDQYQMAFDQA-OMDLFXFFSA-N
SMILES O=C1O[C@H]([C@@H]([C@H](O)/C=C(/C=C/C=C/C=C/C=C/C=C/C[C@H](O)/C=C(/CCC(=O)OC)\C)\C)C)C[C@H](O)CCC[C@H](OC)CC=CC=CC[C@@H]([C@H]([C@@H]([C@H]([C@@H]([C@@H](C1)O)C)O)C)O)C
Metabolite of Species Details
Sorangium cellulosum (NCBI:txid56) See: PubMed
ChEBI Ontology
Outgoing Etnangien methyl ester (CHEBI:226107) is a macrolide (CHEBI:25106)
IUPAC Name
methyl (4E,6S,8E,10E,12E,14E,16E,18E,20R,21R)-6,20-dihydroxy-4,18-dimethyl-21-[(2S,4R,8S,10Z,12E,15S,16R,17S,18S,19R,20R)-4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]docosa-4,8,10,12,14,16,18-heptaenoate
Manual Xref Database
78438334 ChemSpider
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