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1-O-trans-Cinnamoyl-beta-D-glucopyranose

PubChem CID: 5280653

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Compound Synonyms 40004-96-4, 1-O-trans-Cinnamoyl-beta-D-glucopyranose, 1-O-Cinnamoylglucose, trans-Cinnamoyl b-D-glucoside, trans-Cinnamoyl beta-D-glucoside, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate, CHEBI:16279, 1-O-trans-Cinnamoyl-, A-D-glucopyranose, 1-O-[(2E)-3-phenylprop-2-enoyl]-beta-D-glucopyranose, (2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl cinnamate, cinnamoyl-beta-D-glucoside, C04164, MEGxp0_001981, SCHEMBL2335653, CHEMBL1215106, trans-cinnamoyl-beta-D-glucoside, ACon1_001938, DTXSID301286331, 1-O-cinnamoyl-beta-D-glucopyranose, HY-N11631, AKOS040734954, 1-O-(trans-cinnamoyl)-beta-D-glucose, NCGC00179985-01, DA-49188, 1-O-trans-Cinnamoyl-I(2)-D-glucopyranose, CS-0674793, G88987, BRD-K79011636-001-01-8, Q27101829
Prediction Swissadme 1.0
Topological Polar Surface Area 116.0
Hydrogen Bond Donor Count 4.0
Inchi Key CJGRGYBLAHPYOM-HOLMNUNMSA-N
Fcsp3 0.4
Rotatable Bond Count 5.0
Heavy Atom Count 22.0
Compound Name 1-O-trans-Cinnamoyl-beta-D-glucopyranose
Description Trans-cinnamoyl-β-d-glucoside, also known as 1-O-trans-cinnamoyl-beta-D-glucopyranose, is a member of the class of compounds known as O-cinnamoyl glycosides. O-cinnamoyl glycosides are o-glycoside derivatives of cinnamic acid. Cinnamic acid is an aromatic compound containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid. Trans-cinnamoyl-β-d-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Trans-cinnamoyl-β-d-glucoside can be found in a number of food items such as angelica, cherry tomato, garden cress, and yam, which makes trans-cinnamoyl-β-d-glucoside a potential biomarker for the consumption of these food products.
Prediction Hob Swissadme 1.0
Exact Mass 310.105
Formal Charge 0.0
Monoisotopic Mass 310.105
Isotope Atom Count 0.0
Molecular Complexity 391.0
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 310.3
Database Name cmaup_ingredients;fooddb_chem_all;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 5.0
Iupac Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 1.0
Prediction Hob 1.0
Esol -1.679790581818182
Inchi InChI=1S/C15H18O7/c16-8-10-12(18)13(19)14(20)15(21-10)22-11(17)7-6-9-4-2-1-3-5-9/h1-7,10,12-16,18-20H,8H2/b7-6+/t10-,12-,13+,14-,15+/m1/s1
Smiles C1=CC=C(C=C1)/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Xlogp 0.1
Defined Bond Stereocenter Count 1.0
Molecular Formula C15H18O7

  • 1. Outgoing r'ship FOUND_IN to/from Alangium Premnifolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Angelica Tarokoensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Bombax Ceiba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Delphinium Andersoni (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Diphasia Angolensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Epimedium Davidii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Erysimum Odoratum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Frullania Tamarisci (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Galenia Africana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Globba Malaccensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Gnidia Lamprantha (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Heterotheca Inuloides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Ilex Amara (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Isodon Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Knightia Excelsa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Leonurus Glaucescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Lepidium Draba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Maba Buxifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Micromeria Pineolens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Quercus Sessiliflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Salacia Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Saussurea Carthamoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Solanum Acaule (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Spiraea Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Swertia Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Vismia Jefensis (Plant) Rel Props:Source_db:cmaup_ingredients
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