CHEBI:198452 - 7-o-malonyl macrolactin A

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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 7-o-malonyl macrolactin A
ChEBI ID CHEBI:198452
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H36O8
Net Charge 0
Average Mass 488.577
Monoisotopic Mass 488.24102
InChI InChI=1S/C27H36O8/c1-21-13-7-3-2-4-8-14-22(28)19-23(29)15-9-5-10-16-24(35-27(33)20-25(30)31)17-11-6-12-18-26(32)34-21/h2,4-6,8-12,14,16,18,21-24,28-29H,3,7,13,15,17,19-20H2,1H3,(H,30,31)/b4-2+,9-5-,11-6+,14-8+,16-10+,18-12-/t21-,22+,23+,24-/m1/s1
InChIKey ZJSLOGHFCRASLO-BFRQYJOGSA-N
SMILES O=C1O[C@@H](CCCC=CC=C[C@H](O)C[C@@H](O)CC=CC=C[C@H](CC=CC=C1)OC(=O)CC(=O)O)C
Metabolite of Species Details
Bacillus (NCBI:txid1386) See: PubMed
ChEBI Ontology
Outgoing 7-o-malonyl macrolactin A (CHEBI:198452) is a macrolide (CHEBI:25106)
IUPAC Name
3-[[(3Z,5E,8S,9E,11Z,14S,16R,17E,19E,24R)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl]oxy]-3-oxopropanoic acid
Manual Xref Database
31111754 ChemSpider
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