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CHEBI:205237 - Cryptoporic acid J

ChEBI IDCHEBI:205237
ChEBI NameCryptoporic acid J
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H66O14
Net Charge0
Average Mass831.009
Monoisotopic Mass830.44526
SMILESC=C1CC[C@H]2[C@@]3(C)CCC[C@]2(C)[C@H]1CO[C@@H](C(=O)OC)[C@H](CC(=O)O)C(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H](CO[C@@H](C(=O)OC)[C@H](CC(=O)OC)C(=O)OC3)C(=C)CC[C@@H]12
InChIInChI=1S/C45H66O14/c1-26-12-15-33-43(4)17-11-18-44(33,5)30(26)22-56-36(40(51)54-8)28(20-34(46)47)38(49)58-24-42(3)16-10-19-45(6)31(27(2)13-14-32(42)45)23-57-37(41(52)55-9)29(21-35(48)53-7)39(50)59-25-43/h28-33,36-37H,1-2,10-25H2,3-9H3,(H,46,47)/t28-,29-,30-,31-,32-,33-,36+,37+,42-,43-,44+,45+/m0/s1
InChIKeyIKZJSLQXHCPYJG-VTRNTCPLSA-N
Species of MetaboliteComponentSourceComments
Marasmius cladophyllus (ncbitaxon:224028) - PubMed (26281194)
ChEBI Ontology
Outgoing Relation(s)
Cryptoporic acid J (CHEBI:205237) has functional parent pentacarboxylic acid (CHEBI:35743)
Cryptoporic acid J (CHEBI:205237) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
2-[(1S,5R,9S,10R,13S,17R,18S,22R,26S,27R,30S,34R)-10,27-bis(methoxycarbonyl)-26-(2-methoxy-2-oxoethyl)-1,5,18,22-tetramethyl-14,31-dimethylidene-8,25-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.05,34.013,18.017,22]tetratriacontan-9-yl]acetic acid
Manual XrefsDatabases
78441045ChemSpider