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CHEBI:217527 - Arenicolide A

ChEBI IDCHEBI:217527
ChEBI NameArenicolide A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H72O12
Net Charge0
Average Mass805.059
Monoisotopic Mass804.50238
SMILESCCC[C@H](O)[C@@H](OC)C1OC1(C)[C@@H](O)C/C=C/[C@@H]1OC(=O)/C=C/C=C/[C@@H](OC)[C@H](O)/C=C/C(C)=C/C(C)CCC[C@@H](OC)[C@H](O)/C=C/C(C)=C/[C@@H](C)[C@H](O)[C@H]1OC
InChIInChI=1S/C45H72O12/c1-11-16-35(48)42(54-9)44-45(6,57-44)39(49)21-15-20-38-43(55-10)41(51)32(5)28-31(4)24-26-34(47)37(53-8)19-14-17-29(2)27-30(3)23-25-33(46)36(52-7)18-12-13-22-40(50)56-38/h12-13,15,18,20,22-29,32-39,41-44,46-49,51H,11,14,16-17,19,21H2,1-10H3/b18-12+,20-15+,22-13+,25-23+,26-24+,30-27+,31-28+/t29?,32-,33-,34-,35+,36-,37-,38+,39+,41+,42-,43+,44?,45?/m1/s1
InChIKeyBKUKTJSDOUXYFL-METIAKLXSA-N
Species of MetaboliteComponentSourceComments
Salinispora arenicola (ncbitaxon:168697) - PubMed (17266372)
ChEBI Ontology
Outgoing Relation(s)
Arenicolide A (CHEBI:217527) is a macrolide (CHEBI:25106)
IUPAC Name 
(3E,5E,7R,8R,9E,11E,17R,18R,19E,21E,23R,24S,25R,26S)-8,18,24-trihydroxy-26-[(E,4S)-4-hydroxy-4-[3-[(1R,2S)-2-hydroxy-1-methoxypentyl]-2-methyloxiran-2-yl]but-1-enyl]-7,17,25-trimethoxy-11,13,21,23-tetramethyl-1-oxacyclohexacosa-3,5,9,11,19,21-hexaen-2-one
Manual XrefsDatabases
28284280ChemSpider