(R)-4-Hydroxy-5-(hydroxymethyl)-3-(1-oxohexadecyl)-2(5H)-furanone
PubChem CID: 54678922
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| Compound Synonyms | RK-682, 150627-37-5, CHEMBL426373, (R)-4-Hydroxy-5-(hydroxymethyl)-3-(1-oxohexadecyl)-2(5H)-furanone, (5R)-3-Hexadecanoyl-5-hydroxymethyltetronic acid, SCHEMBL4403663, DTXSID50715652, GLXC-20267, BDBM50093526, HY-135564A, RK-682, >=98% (HPLC), (2R)-4-hexadecanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one, (5R)-3-Hexadecanoyl-4-hydroxy-5-(hydroxymethyl)furan-2(5H)-one |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 455.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P51452, P30306, P18031, P17706, Q9Y251 |
| Iupac Name | (2R)-4-hexadecanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Target Id | NPT1211, NPT178, NPT1210, NPT3012 |
| Xlogp | 6.7 |
| Molecular Formula | C21H36O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KZTSLHQKWLYYAC-GOSISDBHSA-N |
| Fcsp3 | 0.8095238095238095 |
| Logs | -3.511 |
| Rotatable Bond Count | 16.0 |
| Logd | 4.438 |
| Compound Name | (R)-4-Hydroxy-5-(hydroxymethyl)-3-(1-oxohexadecyl)-2(5H)-furanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 368.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 368.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.2960868 |
| Inchi | InChI=1S/C21H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(23)19-20(24)18(16-22)26-21(19)25/h18,22,24H,2-16H2,1H3/t18-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)C1=C([C@H](OC1=O)CO)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
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FOUND_INto/from Arum Alpinum (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Asperula Oppositifolia (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Astilbe Chinensis (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Astilbe Koreana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Astilbe Macroflora (Plant) Rel Props:Reference: - 8. Outgoing r'ship
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FOUND_INto/from Astilbe Odontophylla (Plant) Rel Props:Reference: - 10. Outgoing r'ship
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FOUND_INto/from Commiphora Abyssinica (Plant) Rel Props:Reference: - 19. Outgoing r'ship
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FOUND_INto/from Erythrina Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 63. Outgoing r'ship
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FOUND_INto/from Erythrina Arborescens (Plant) Rel Props:Reference: - 65. Outgoing r'ship
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FOUND_INto/from Erythrina Chiriquensis (Plant) Rel Props:Reference: - 68. Outgoing r'ship
FOUND_INto/from Erythrina Folkersii (Plant) Rel Props:Reference: - 69. Outgoing r'ship
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FOUND_INto/from Excoecaria Oppositifolia (Plant) Rel Props:Reference: - 93. Outgoing r'ship
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FOUND_INto/from Guizotia Abyssinica (Plant) Rel Props:Reference: - 96. Outgoing r'ship
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FOUND_INto/from Morus Australis (Plant) Rel Props:Reference: - 102. Outgoing r'ship
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FOUND_INto/from Mussanda Spp (Plant) Rel Props:Reference: - 113. Outgoing r'ship
FOUND_INto/from Nuxia Oppositifolia (Plant) Rel Props:Reference: - 114. Outgoing r'ship
FOUND_INto/from Ochrosia Oppositifolia (Plant) Rel Props:Reference: - 115. Outgoing r'ship
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FOUND_INto/from Picradeniopsis Oppositifolia (Plant) Rel Props:Reference: - 117. Outgoing r'ship
FOUND_INto/from Piper Spp (Plant) Rel Props:Reference: - 118. Outgoing r'ship
FOUND_INto/from Polytrichastrum Alpinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 119. Outgoing r'ship
FOUND_INto/from Populus Koreana (Plant) Rel Props:Reference: - 120. Outgoing r'ship
FOUND_INto/from Rhododendron Anthopogon (Plant) Rel Props:Reference: - 121. Outgoing r'ship
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FOUND_INto/from Rhododendron Campanulatum (Plant) Rel Props:Reference: - 127. Outgoing r'ship
FOUND_INto/from Rhododendron Campylocarpum (Plant) Rel Props:Reference: - 128. Outgoing r'ship
FOUND_INto/from Rhododendron Capitatum (Plant) Rel Props:Reference: - 129. Outgoing r'ship
FOUND_INto/from Rhododendron Cinnabarinum (Plant) Rel Props:Reference: - 130. Outgoing r'ship
FOUND_INto/from Rhododendron Collettianum (Plant) Rel Props:Reference: - 131. Outgoing r'ship
FOUND_INto/from Rhododendron Dahuricum (Plant) Rel Props:Reference: - 132. Outgoing r'ship
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FOUND_INto/from Rhododendron Edgeworthii (Plant) Rel Props:Reference: - 134. Outgoing r'ship
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FOUND_INto/from Rhododendron Falconeri (Plant) Rel Props:Reference: - 136. Outgoing r'ship
FOUND_INto/from Rhododendron Farrerae (Plant) Rel Props:Reference: - 137. Outgoing r'ship
FOUND_INto/from Rhododendron Fauriei (Plant) Rel Props:Reference: - 138. Outgoing r'ship
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FOUND_INto/from Rhododendron Grande (Plant) Rel Props:Reference: - 142. Outgoing r'ship
FOUND_INto/from Rhododendron Hodgsonii (Plant) Rel Props:Reference: - 143. Outgoing r'ship
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FOUND_INto/from Rhododendron Latoucheae (Plant) Rel Props:Reference: - 146. Outgoing r'ship
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FOUND_INto/from Rhododendron Spiciforme (Plant) Rel Props:Reference: - 160. Outgoing r'ship
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FOUND_INto/from Rhododendron Webbianum (Plant) Rel Props:Reference: - 166. Outgoing r'ship
FOUND_INto/from Ribes Alpinum (Plant) Rel Props:Reference: - 167. Outgoing r'ship
FOUND_INto/from Salvia Spp (Plant) Rel Props:Reference: - 168. Outgoing r'ship
FOUND_INto/from Saxifraga Oppositifolia (Plant) Rel Props:Reference: - 169. Outgoing r'ship
FOUND_INto/from Thalictrum Alpinum (Plant) Rel Props:Reference: - 170. Outgoing r'ship
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