CHEBI:216106 - Doramectin congener 2

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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 Doramectin congener 2
ChEBI ID CHEBI:216106
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C36H48O6
Net Charge 0
Average Mass 576.774
Monoisotopic Mass 576.34509
InChI InChI=1S/C36H48O6/c1-22-10-9-11-23(2)33(38)24(3)14-15-28-19-29(40-35(39)31-18-26(5)32(37)20-30(22)31)21-36(41-28)17-16-25(4)34(42-36)27-12-7-6-8-13-27/h9-11,14,16-18,20,23,25,27-29,33-34,37-38H,6-8,12-13,15,19,21H2,1-5H3/b11-9-,22-10-,24-14-/t23-,25-,28+,29-,33-,34-,36+/m0/s1
InChIKey JGHHZFRACXEISZ-WMUIGDBJSA-N
SMILES O=C1O[C@@H]2C[C@@]3(O[C@H](C4CCCCC4)[C@@H](C)C=C3)O[C@@H](C2)CC=C([C@@H](O)[C@H](C=CC=C(C5=C1C=C(C)C(=C5)O)C)C)C
Metabolite of Species Details
Streptomyces (NCBI:txid1883) See: PubMed
ChEBI Ontology
Outgoing Doramectin congener 2 (CHEBI:216106) is a macrolide (CHEBI:25106)
IUPAC Name
(1S,2'R,3'S,10Z,12Z,14S,15S,16Z,19R,21S)-2'-cyclohexyl-7,15-dihydroxy-3',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,6'-2,3-dihydropyran]-3-one
Manual Xref Database
78441148 ChemSpider
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