1-o-Caffeoylglucose
PubChem CID: 6124135
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| Compound Synonyms | 1-o-caffeoylglucose, Caffeic acid hexoside, Caffeic-beta-D-gluside, SCHEMBL15711523, CHEBI:167992, [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 24.0 |
| Description | Present in many plants, e.g. Solanum, Raphanus etc. subspecies 1-O-Caffeoylglucose is found in many foods, some of which are jostaberry, redcurrant, brassicas, and strawberry. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 454.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Class | Cinnamic acids and derivatives |
| Xlogp | -0.6 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydroxycinnamic acids and derivatives |
| Molecular Formula | C15H18O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WQSDYZZEIBAPIN-DUXPYHPUSA-N |
| Fcsp3 | 0.4 |
| Logs | -1.155 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Logd | 0.165 |
| Synonyms | 1-Caffeoyl-beta-D-glucose, 1-O-Caffeoylglucose, Caffeic-beta-d-gluside, Caffeic-beta-D-gluside, 3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid |
| Compound Name | 1-o-Caffeoylglucose |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 342.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.095 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 342.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Esol | -1.4140599999999997 |
| Inchi | InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+ |
| Smiles | C1=CC(=C(C=C1/C=C/C(=O)OC2C(C(C(C(O2)CO)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Hydroxycinnamic acid glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Cuscuta Australis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Fragaria Ananassa (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Raphanus Sativus (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ribes Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ribes Rubrum (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Sambucus Nigra (Plant) Rel Props:Source_db:fooddb_chem_all