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CHEBI:200972 - Cryptoporic acid E

ChEBI IDCHEBI:200972
ChEBI NameCryptoporic acid E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H68O15
Net Charge0
Average Mass849.024
Monoisotopic Mass848.45582
SMILESC=C1CC[C@H]2[C@](C)(COC(=O)C(CC(=O)O)C(OC[C@H]3C(=C)CC[C@H]4[C@](C)(CO)CCC[C@]34C)C(=O)OC)CCC[C@]2(C)[C@H]1COC(C(=O)OC)[C@H](CC(=O)O)C(=O)OC
InChIInChI=1S/C45H68O15/c1-26-12-14-32-42(3,24-46)16-10-18-44(32,5)30(26)22-59-37(41(54)57-9)29(21-35(49)50)39(52)60-25-43(4)17-11-19-45(6)31(27(2)13-15-33(43)45)23-58-36(40(53)56-8)28(20-34(47)48)38(51)55-7/h28-33,36-37,46H,1-2,10-25H2,3-9H3,(H,47,48)(H,49,50)/t28-,29?,30-,31-,32-,33-,36?,37?,42-,43-,44+,45+/m0/s1
InChIKeyPCFMECNNYYMDRS-CDRSNJODSA-N
Species of MetaboliteComponentSourceComments
Cryptoporus volvatus (ncbitaxon:40431) - DOI (10.1039/c39890000258)
ChEBI Ontology
Outgoing Relation(s)
Cryptoporic acid E (CHEBI:200972) has functional parent pentacarboxylic acid (CHEBI:35743)
Cryptoporic acid E (CHEBI:200972) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(3S)-4-[[(1S,4aR,5R,8aS)-5-[[3-[[(1S,4aR,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-(carboxymethyl)-4-methoxy-4-oxobutanoyl]oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid
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78445752ChemSpider