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CHEBI:200489 - Calcaride D

ChEBI IDCHEBI:200489
ChEBI NameCalcaride D
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SubmitterMetaboLights
DownloadsMolfile
FormulaC33H42O16
Net Charge0
Average Mass694.683
Monoisotopic Mass694.24729
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](O)CO)c1
InChIInChI=1S/C33H42O16/c1-16(47-29(42)13-23(36)15-34)6-20-10-22(35)12-25(37)30(20)32(43)49-19(4)9-28(41)46-17(2)7-21-11-24(45-5)14-26(38)31(21)33(44)48-18(3)8-27(39)40/h10-12,14,16-19,23,34-38H,6-9,13,15H2,1-5H3,(H,39,40)/t16-,17-,18-,19-,23+/m1/s1
InChIKeyUIVWEKMYYMKGGR-HEKOCPBTSA-N
Species of MetaboliteComponentSourceComments
Calcarisporiumspecies KF525 (ncbitaxon:1365951) - PubMed (23994907)
ChEBI Ontology
Outgoing Relation(s)
Calcaride D (CHEBI:200489) has functional parent hexacarboxylic acid (CHEBI:59359)
Calcaride D (CHEBI:200489) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(3R)-3-[2-[(2R)-2-[(3R)-3-[2-[(2R)-2-[(3S)-3,4-dihydroxybutanoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxybutanoyl]oxypropyl]-6-hydroxy-4-methoxybenzoyl]oxybutanoic acid
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