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CHEBI:206778 - 6′,6′′′-cryptoporic acid G dimethyl ester

ChEBI IDCHEBI:206778
ChEBI Name6′,6′′′-cryptoporic acid G dimethyl ester
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC46H70O15
Net Charge0
Average Mass863.051
Monoisotopic Mass862.47147
SMILESC=C1CC[C@H]2[C@](C)(COC(=O)[C@@H](CC(=O)OC)[C@@H](OC[C@H]3C(=C)CC[C@H]4[C@](C)(CO)CCC[C@]34C)C(=O)OC)CCC[C@]2(C)[C@H]1CO[C@@H](C(=O)OC)[C@H](CC(=O)OC)C(=O)O
InChIInChI=1S/C46H70O15/c1-27-13-15-33-43(3,25-47)17-11-19-45(33,5)31(27)24-60-38(42(54)58-10)30(22-36(49)56-8)40(52)61-26-44(4)18-12-20-46(6)32(28(2)14-16-34(44)46)23-59-37(41(53)57-9)29(39(50)51)21-35(48)55-7/h29-34,37-38,47H,1-2,11-26H2,3-10H3,(H,50,51)/t29-,30-,31-,32-,33-,34-,37+,38+,43-,44-,45+,46+/m0/s1
InChIKeyKMFJVVCNHDWTQD-GPRNLTOWSA-N
Species of MetaboliteComponentSourceComments
Cryptoporus volvatus (ncbitaxon:40431) - DOI (10.1016/j.phytol.2015.09.005)
ChEBI Ontology
Outgoing Relation(s)
6′,6′′′-cryptoporic acid G dimethyl ester (CHEBI:206778) has functional parent pentacarboxylic acid (CHEBI:35743)
6′,6′′′-cryptoporic acid G dimethyl ester (CHEBI:206778) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(2S,3R)-3-[[(1S,4aR,5R,8aS)-5-[[(2S,3R)-3-[[(1S,4aR,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-4-methoxy-2-(2-methoxy-2-oxoethyl)-4-oxobutanoyl]oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-4-methoxy-2-(2-methoxy-2-oxoethyl)-4-oxobutanoic acid
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