CHEBI:220075 - 7-O-2′E-butenoyl macrolactin A

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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-2′E-butenoyl macrolactin A
ChEBI ID CHEBI:220075
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H38O6
Net Charge 0
Average Mass 470.606
Monoisotopic Mass 470.26684
InChI InChI=1S/C28H38O6/c1-3-15-27(31)34-26-19-12-7-11-18-25(30)22-24(29)17-10-6-4-5-9-16-23(2)33-28(32)21-14-8-13-20-26/h3-4,6-8,10-15,17,19,21,23-26,29-30H,5,9,16,18,20,22H2,1-2H3/b6-4+,11-7-,13-8+,15-3+,17-10+,19-12+,21-14-/t23-,24-,25-,26+/m0/s1
InChIKey GPAVSOORVSIRRW-DEHRZPGBSA-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)/C=C/C)C
Metabolite of Species Details
Bacillus (NCBI:txid1386) See: PubMed
ChEBI Ontology
Outgoing 7-O-2′E-butenoyl macrolactin A (CHEBI:220075) is a macrolide (CHEBI:25106)
IUPAC Name
[(3Z,5E,8S,9E,11Z,14S,16R,17E,19E,24S)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl] (E)-but-2-enoate
Manual Xref Database
58197347 ChemSpider
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