CHEBI:198494 - Macrolactin R

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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 Macrolactin R
ChEBI ID CHEBI:198494
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C30H44O10
Net Charge 0
Average Mass 564.672
Monoisotopic Mass 564.29345
InChI InChI=1S/C30H44O10/c1-21-13-7-3-2-4-8-14-22(32)19-23(33)15-9-5-10-16-24(17-11-6-12-18-26(34)38-21)39-30-29(37)28(36)27(35)25(20-31)40-30/h2,4-6,8-12,14,16,18,21-25,27-33,35-37H,3,7,13,15,17,19-20H2,1H3/b4-2+,9-5+,11-6+,14-8+,16-10+,18-12-/t21-,22+,23+,24-,25-,27-,28+,29-,30-/m1/s1
InChIKey NDMBRILKNZCXKI-NGDJXNTDSA-N
SMILES O=C1O[C@@H](CCCC=CC=C[C@H](O)C[C@@H](O)CC=CC=C[C@H](CC=CC=C1)O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)C
Metabolite of Species Details
Bacillus (NCBI:txid1386) See: PubMed
ChEBI Ontology
Outgoing Macrolactin R (CHEBI:198494) is a macrolide (CHEBI:25106)
IUPAC Name
(3Z,5E,8S,9E,11E,14S,16R,17E,19E,24R)-14,16-dihydroxy-24-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
Manual Xref Database
78440734 ChemSpider
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