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CHEBI:199377 - Arenaric acid

ChEBI IDCHEBI:199377
ChEBI NameArenaric acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC41H68O15
Net Charge0
Average Mass800.980
Monoisotopic Mass800.45582
SMILESCO[C@@H]1[C@@H](C)[C@@]2(O[C@H](C[C@@H]3O[C@](O)([C@@H](O)C(=O)O)[C@@H](C)[C@H](OC)[C@@]3(C)OC)C[C@@H](OC)[C@H]2C)O[C@]1(C)[C@H]1CC[C@@H]([C@H]2CC[C@H]([C@@H](O)[C@@H](C)/C=C(\C)C(C)=O)O2)O1
InChIInChI=1S/C41H68O15/c1-20(25(6)42)17-21(2)33(43)29-14-13-27(52-29)28-15-16-31(53-28)39(8)36(50-11)24(5)41(56-39)22(3)30(48-9)18-26(54-41)19-32-38(7,51-12)35(49-10)23(4)40(47,55-32)34(44)37(45)46/h17,21-24,26-36,43-44,47H,13-16,18-19H2,1-12H3,(H,45,46)/b20-17+/t21-,22+,23-,24+,26-,27+,28-,29+,30+,31+,32-,33-,34-,35-,36+,38-,39+,40-,41-/m0/s1
InChIKeyQONCEXQYFKDJCY-HTJGIZBOSA-N
Species of MetaboliteComponentSourceComments
Streptomycesspecies (ncbitaxon:1931) - PubMed (10217719)
ChEBI Ontology
Outgoing Relation(s)
Arenaric acid (CHEBI:199377) is a C-glycosyl compound (CHEBI:20857)
IUPAC Name 
(2R)-2-hydroxy-2-[(2S,3S,4S,5S,6S)-2-hydroxy-6-[[(2R,3R,4R,5S,6R,7R,9S)-2-[(2R,5S)-5-[(2R,5R)-5-[(E,1S,2S)-1-hydroxy-2,4-dimethyl-5-oxohex-3-enyl]oxolan-2-yl]oxolan-2-yl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-4,5-dimethoxy-3,5-dimethyloxan-2-yl]acetic acid
Manual XrefsDatabases
8994439ChemSpider