Phenylpropanoids
3-Caffeoylshikimic acid
3-O-咖啡酰莽草酸
PHY-NP-14440 · Natural product research catalog
| Catalog number | PHY-NP-14440 |
|---|---|
| CAS number | 180981-12-8 |
| Molecular formula | C16H16O8 |
| Molecular weight | 336.296 g/mol |
| Chemical class | Phenylpropanoids |
| Main reported source | Sarcandra glabra |
| Purity / assay | Min. 98% Other purity specifications available on inquiry. |
Chemical structure
Select a pack size
| Pack | Price (USD) | Availability | Lead time |
|---|---|---|---|
| 5 mg | Request quote | To be confirmed | Confirm in quotation |
| 10 mg | Request quote | To be confirmed | Confirm in quotation |
| 20 mg | Request quote | To be confirmed | Confirm in quotation |
| 50 mg | Request quote | To be confirmed | Confirm in quotation |
| 100 mg | Request quote | To be confirmed | Confirm in quotation |
Final specifications and availability are confirmed in your quotation. No purchase or reservation is made here.
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Product information
3-Caffeoylshikimic acid is listed in the Phenylpropanoids section of the Phytide Bio research catalog. Standard pack sizes are 5, 10, 20, 50 and 100 mg.
For research use only. Not for human or veterinary use, diagnosis or treatment.
Names & identifiers
| IUPAC name | (3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxycyclohexene-1-carboxylic acid |
|---|---|
| SMILES | C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O |
| InChIKey | MRDAXWGGWWDUKL-VKJPNVGWSA-N |
| Subclass / scaffold | Cinnamic acids and derivatives |
| PubChem CID | 10131826 |
Computed properties
| Exact mass (Da) | 336.0845 | Predicted LogP | 0.1593 |
|---|---|---|---|
| Predicted TPSA (Ų) | 144.52 | H-bond donors | 5 |
| H-bond acceptors | 7 | Rotatable bonds | 4 |
Calculated values from the supplied dataset; not measured batch specifications.
View additional properties & classification
| Ring count | 2 |
|---|---|
| Aromatic rings | 1 |
| Fraction Csp³ | 0.25 |
| Synthetic accessibility score | 3.72 |
| QED score | 0.297 |
| Lipinski rule violations | 0 |
| NPClassifier pathway | Shikimates and Phenylpropanoids |
| NPClassifier superclass | Phenylpropanoids (C6-C3) |
| NPClassifier class | Cinnamic acids and derivatives |
| Parent SMILES | O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C=C(C(=O)O)C[C@@H](O)[C@@H]1O |
| Parent formula | C16H16O8 |
| Parent molecular weight | 336.296 |
| Specified stereocenters | 3 |
| Unspecified stereocenters | 0 |
Reported natural occurrence
| Main reported source | Sarcandra glabra |
|---|---|
| Reported source families | Arecaceae; Chloranthaceae |
Reported natural occurrence does not establish the manufacturing origin of the supplied material.
View occurrence records & references
| LOTUS / Wikidata species | Sarcandra glabra[2]; Livistona chinensis[1]; date palm[1] |
|---|---|
| All reported source families | Arecaceae[2]; Chloranthaceae[1] |
| LOTUS species records | 3 |
| LOTUS reference records | 4 |
| COCONUT occurrence records | Cichorium glandulosum; Cichorium intybus; Livistona chinensis; Phoenix dactylifera; Sarcandra glabra |
| COCONUT organism records | 5 |
| COCONUT identifier | CNP0204140.1 |
Records are inherited from the supplied dataset and are not independently verified. Taxonomic names may include synonyms.
Documents & specifications
| Certificate of analysis (COA) | Batch-specific COA available on request; no PDF published yet |
|---|---|
| Safety data sheet (SDS) | Not yet published |
| Storage / solubility | Product-specific conditions to be confirmed |
| Shipping | Confirmed with the quotation |
Request applicable documentation and handling information before ordering or use.
