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CHEBI:204522 - Calcaride E

ChEBI IDCHEBI:204522
ChEBI NameCalcaride E
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SubmitterMetaboLights
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FormulaC33H42O15
Net Charge0
Average Mass678.684
Monoisotopic Mass678.25237
SMILESCOc1cc(O)c(C(=O)O[C@H](C)CC(=O)O)c(C[C@@H](C)OC(=O)C[C@@H](C)OC(=O)c2c(O)cc(O)cc2C[C@@H](C)OC(=O)C[C@@H](C)O)c1
InChIInChI=1S/C33H42O15/c1-16(34)7-28(40)45-17(2)8-21-12-23(35)14-25(36)30(21)32(42)48-20(5)11-29(41)46-18(3)9-22-13-24(44-6)15-26(37)31(22)33(43)47-19(4)10-27(38)39/h12-20,34-37H,7-11H2,1-6H3,(H,38,39)/t16-,17-,18-,19-,20-/m1/s1
InChIKeyCMDJCHRKKBHENM-LASHMREHSA-N
Species of MetaboliteComponentSourceComments
Calcarisporiumspecies KF525 (ncbitaxon:1365951) - PubMed (23994907)
ChEBI Ontology
Outgoing Relation(s)
Calcaride E (CHEBI:204522) has functional parent hexacarboxylic acid (CHEBI:59359)
Calcaride E (CHEBI:204522) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(3R)-3-[2-[(2R)-2-[(3R)-3-[2,4-dihydroxy-6-[(2R)-2-[(3R)-3-hydroxybutanoyl]oxypropyl]benzoyl]oxybutanoyl]oxypropyl]-6-hydroxy-4-methoxybenzoyl]oxybutanoic acid
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