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COCONUT Compound

l-ascorbic acid

CNP0367758.1 · C6H8O6 · View on COCONUT ↗

2D Structure

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Identifiers

Namel-ascorbic acid
IUPAC Name(2~{R})-2-[(1~{S})-1,2-dihydroxyethyl]-3,4-dihydroxy-2~{H}-furan-5-one
COCONUT IDCNP0367758.1
CAS50-81-7, 6730-29-6, 53262-66-1
InChIKeyCIWBSHSKHKDKBQ-JLAZNSOCSA-N
InChIInChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1
SMILESO=C1O[C@H]([C@@H](O)CO)C(O)=C1O

Properties

Molecular FormulaC6H8O6
Molecular Weight176.12
Exact Mass176.03209
Log P (ALogP)-1.41
TPSA107.22
H-Bond Donors / Acceptors4 / 6
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.39
NP-likeness2.26

Classification

NP PathwayPolyketides
NP Superclass
NP Class
Chemical SuperclassOrganoheterocyclic compounds
Chemical ClassDihydrofurans
Chemical SubclassFuranones

Reported in GR-MAPs Plants

Papaver somniferum as “Papaver somniferum” in COCONUT
Ocimum basilicum as “Ocimum basilicum” in COCONUT
Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Foeniculum vulgare as “Foeniculum vulgare” in COCONUT
Mentha piperita as “Mentha X piperita” in COCONUT
Daucus carota as “Daucus carota” in COCONUT
Rosmarinus officinalis as “Rosmarinus officinalis” in COCONUT
Salvia officinalis as “Salvia officinalis” in COCONUT
Origanum vulgare as “Origanum vulgare” in COCONUT
Azadirachta indica as “Azadirachta indica” in COCONUT
Terminalia chebula as “Terminalia chebula” in COCONUT
Terminalia bellirica as “Terminalia bellirica” in COCONUT
Cinnamomum verum as “Cinnamomum verum” in COCONUT
Crocus sativus as “Crocus sativus” in COCONUT
Emblica officinalis as “Phyllanthus emblica” in COCONUT
Solanum lycopersicum as “Solanum lycopersicum” in COCONUT

References (146)

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  3. 10.1002/FOOD.19900340716
  4. 10.1002/PCA.2778
  5. 10.1002/PLD3.202
  6. 10.1002/PTR.843
  7. 10.1006/FSTL.1996.0201
  8. 10.1006/JFCA.2000.0962
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  23. 10.1007/S00299-017-2236-7
  24. 10.1007/S10600-016-1871-5
  25. 10.1007/S11130-020-00822-2
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  28. 10.1007/SPRINGERREFERENCE_37610
  29. 10.1007/s11130-010-0180-6
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  31. 10.1016/0021-9673(93)80301-N
  32. 10.1016/0165-7992(83)90156-2
  33. 10.1016/0168-9452(85)90049-4
  34. 10.1016/0308-8146(95)90791-5
  35. 10.1016/0378-8741(82)90024-1
  36. 10.1016/0378-8741(86)90105-4
  37. 10.1016/B978-0-12-394294-4.00006-7
  38. 10.1016/J.BIOPHA.2018.10.171
  39. 10.1016/J.ENVINT.2009.12.006
  40. 10.1016/J.FOODCHEM.2010.12.081

Showing 40 of 146. See all references on COCONUT.

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.