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CHEBI:214891 - Arenicolide B

ChEBI IDCHEBI:214891
ChEBI NameArenicolide B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H70O12
Net Charge0
Average Mass791.032
Monoisotopic Mass790.48673
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](O)[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/C44H70O12/c1-10-15-35(48)41(53-8)43-44(6,56-43)38(49)20-14-19-37-42(54-9)40(51)31(5)27-30(4)23-25-34(47)36(52-7)18-13-16-28(2)26-29(3)22-24-33(46)32(45)17-11-12-21-39(50)55-37/h11-12,14,17,19,21-28,31-38,40-43,45-49,51H,10,13,15-16,18,20H2,1-9H3/b17-11+,19-14+,21-12+,24-22+,25-23+,29-26+,30-27+/t28?,31-,32-,33-,34-,35+,36-,37+,38+,40+,41-,42+,43?,44?/m1/s1
InChIKeyXRUWJLVJXCQEIB-CVDPDGJXSA-N
Species of MetaboliteComponentSourceComments
Salinispora arenicola (ncbitaxon:168697) - PubMed (17266372)
ChEBI Ontology
Outgoing Relation(s)
Arenicolide B (CHEBI:214891) is a macrolide (CHEBI:25106)
IUPAC Name 
(3E,5E,7R,8R,9E,11E,17R,18R,19E,21E,23R,24S,25R,26S)-7,8,18,24-tetrahydroxy-26-[(E,4S)-4-hydroxy-4-[3-[(1R,2S)-2-hydroxy-1-methoxypentyl]-2-methyloxiran-2-yl]but-1-enyl]-17,25-dimethoxy-11,13,21,23-tetramethyl-1-oxacyclohexacosa-3,5,9,11,19,21-hexaen-2-one