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Vitas-M small molecule compound

3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexanecarboxylic acid

Catalog ID
STL377917
SMILES O=C(OC1CC(O)(CC(C1O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O

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We supply compounds in quantities from 1 mg up to 5 g for research and development purposes only.

We do not supply quantities above 5 g.

Structure and other identifiers

2D representation rendered from the SMILES, with core physicochemical data.
Formula C16H18O9 MW 354.31 g/mol Purity >90% as per NMR
InChI
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+
InChIKey
CWVRJTMFETXNAD-DUXPYHPUSA-N
Synonyms
534-61-2
(1S3R4R5R)3(((E)3(34dihydroxyphenyl)acryloyl)oxy)145trihydroxycyclohexanecarboxylicacid
3(((2E)3(34DIHYDROXYPHENYL)PROP2ENOYL)OXY)145TRIHYDROXYCYCLOHEXANE1CARBOXYLICACID
3(((2E)3(34dihydroxyphenyl)prop2enoyl)oxy)145trihydroxycyclohexanecarboxylicacid
3((3(34DIHYDROXYPHENYL)PROP2ENOYL)OXY)145TRIHYDROXYCYCLOHEXANE1CARBOXYLICACID
3((E)3(34DIHYDROXYPHENYL)PROP2ENOYL)OXY145TRIHYDROXYCYCLOHEXANE1CARBOXYLICACID
3((E)3(34DIHYDROXYPHENYL)PROP2ENOYL)OXY145TRIHYDROXYCYCLOHEXANECARBOXYLICACID
5((3(34DIHYDROXYPHENYL)1OXO2PROPENYL)OXY)134TRIHYDROXYCYCLOHEXANECARBOXYLICACID
534612
5OCAFFEOYLQUINICACID
5ZCAFFEOYLQUINICACID
C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
InChI=1SC16H18O9c179318(510(9)18)2413(20)2512716(2415(22)23)611(19)14(12)21h1511121417192124H67H2(H2223)b42+
ISOCHLOROGENICACID
MFCD00066679
O=C(O(C@@H)1C(C@@)(O)(C(C@H)((C@H)1O)O)C(=O)O)C=Cc1ccc(c(c1)O)O
O=C(OC1CC(O)(CC(C1O)O)C(=O)O)C=Cc1ccc(c(c1)O)O
ZINC000001599733
ZINC000409421828

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Available files

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