CHEBI:185261 - 4-[(3-Carboxypropanoyl)oxy]-3,5-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1-hydroxycyclohexane-1-carboxylic acid

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ChEBI Name 4-[(3-Carboxypropanoyl)oxy]-3,5-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1-hydroxycyclohexane-1-carboxylic acid
ChEBI ID CHEBI:185261
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information ZINC000004097885
Download Molfile XML SDF
Formula C29H28O15
Net Charge 0
Average Mass 616.528
Monoisotopic Mass 616.14282
InChI InChI=1S/C29H28O15/c30-17-5-1-15(11-19(17)32)3-8-24(36)42-21-13-29(41,28(39)40)14-22(27(21)44-26(38)10-7-23(34)35)43-25(37)9-4-16-2-6-18(31)20(33)12-16/h1-6,8-9,11-12,21-22,27,30-33,41H,7,10,13-14H2,(H,34,35)(H,39,40)/b8-3+,9-4+
InChIKey DNZQDZDGNZZGCU-BQYBEJQRSA-N
SMILES O(C1C(OC(=O)/C=C/C2=CC(O)=C(O)C=C2)CC(O)(CC1OC(=O)/C=C/C3=CC(O)=C(O)C=C3)C(O)=O)C(=O)CCC(O)=O
Metabolite of Species Details
Bos taurus (NCBI:txid9913) Found in spermatozoon (BTO:0001277). of strain Holstein [LBO:0000132] See: MetaboLights Study
ChEBI Ontology
Outgoing 4-[(3-Carboxypropanoyl)oxy]-3,5-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1-hydroxycyclohexane-1-carboxylic acid (CHEBI:185261) has functional parent hexacarboxylic acid (CHEBI:59359)
4-[(3-Carboxypropanoyl)oxy]-3,5-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1-hydroxycyclohexane-1-carboxylic acid (CHEBI:185261) is a organooxygen compound (CHEBI:36963)
IUPAC Name
4-(3-carboxypropanoyloxy)-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid
Manual Xrefs Databases
8779222 ChemSpider
HMDB0029903 HMDB
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