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Record Information |
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| Version |
1.0 |
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| Update Date |
1/22/2018 11:54:54 AM |
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Metabolite ID | PAMDB120329 |
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Identification |
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| Name: |
cis-coumarinic acid-β-D-glucoside |
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| Description: | A hydroxy monocarboxylic acid anion that is the conjugate base of 2-(β-D-glucosyl)oxy-cis-cinnamic acid; major species ar pH 7.3. |
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Structure |
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| Synonyms: | - (2Z)-3-[2-(β-D-glucopyranosyloxy)phenyl]acrylate
- beta-D-Glucosyl-2-coumarinate
- cis-β-D-glucosyl-2-hydroxycinnamate
- cis-β-D-glucosyl-2-hydroxycinnamate
- cis-coumarinate-β-D-glucosyl
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Chemical Formula: |
C15H17O8 |
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| Average Molecular Weight: |
325.294 |
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| Monoisotopic Molecular
Weight: |
326.10016 |
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| InChI Key: |
GVRIYIMNJGULCZ-QLFWQTQQSA-M |
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| InChI: | InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/p-1/b6-5-/t10-,12-,13+,14-,15-/m1/s1 |
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| CAS
number: |
Not Available |
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| IUPAC Name: | (2Z)-3-[2-(β-D-glucopyranosyloxy)phenyl]prop-2-enoate |
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Traditional IUPAC Name: |
cis-melilotoside |
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| SMILES: | C(C2(OC(OC1(C=CC=CC=1C=CC(=O)[O-]))C(C(C2O)O)O))O |
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Chemical Taxonomy |
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Taxonomy Description | This compound belongs to the class of chemical entities known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. |
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Kingdom |
Chemical entities |
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| Super Class | Organic compounds |
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Class |
Organic oxygen compounds |
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| Sub Class | Organooxygen compounds |
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Direct Parent |
Phenolic glycosides |
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| Alternative Parents |
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| Substituents |
- Phenolic glycoside
- Cinnamic acid
- Cinnamic acid or derivatives
- Coumaric acid
- Coumaric acid or derivatives
- Hexose monosaccharide
- O-glycosyl compound
- Styrene
- Phenol ether
- Phenoxy compound
- Benzenoid
- Monocyclic benzene moiety
- Oxane
- Monosaccharide
- Secondary alcohol
- Polyol
- Carboxylic acid derivative
- Carboxylic acid
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Primary alcohol
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Alcohol
- Aromatic heteromonocyclic compound
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| Molecular Framework |
Aromatic heteromonocyclic compounds |
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| External Descriptors |
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Physical Properties |
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| State: |
Not Available |
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| Charge: | -1 |
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Melting point: |
Not Available |
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| Experimental Properties: |
| Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties |
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Biological Properties |
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| Cellular Locations: |
Not Available |
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| Reactions: | |
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Pathways: |
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Spectra |
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| Spectra: |
Not Available |
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References |
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| References: |
- Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 Mar 3. doi: 10.1038/nbt.2488. [23455439 ]
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| Synthesis Reference: |
Not Available |
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| Material Safety Data Sheet (MSDS) |
Not Available |
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Links |
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| External Links: |
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