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CHEBI:209091 - Arenicolide C

ChEBI IDCHEBI:209091
ChEBI NameArenicolide C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H72O12
Net Charge0
Average Mass805.059
Monoisotopic Mass804.50238
SMILESCCC[C@@H]1O[C@@](C)([C@@H](O)C/C=C/[C@@H]2OC(=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]2OC)[C@H](O)[C@@H]1OC
InChIInChI=1S/C45H72O12/c1-11-16-38-43(55-10)44(51)45(6,57-38)39(48)21-15-20-37-42(54-9)41(50)32(5)28-31(4)24-26-34(47)36(53-8)19-14-17-29(2)27-30(3)23-25-33(46)35(52-7)18-12-13-22-40(49)56-37/h12-13,15,18,20,22-29,32-39,41-44,46-48,50-51H,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
InChIKeyIMNITMSWOBUMEO-XVMZYAJFSA-N
Species of MetaboliteComponentSourceComments
Salinispora arenicola (ncbitaxon:168697) - PubMed (17266372)
ChEBI Ontology
Outgoing Relation(s)
Arenicolide C (CHEBI:209091) 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-[(2S,3R,4S,5S)-3-hydroxy-4-methoxy-2-methyl-5-propyloxolan-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
20573683ChemSpider