Monomelittoside
PubChem CID: 11968396
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| Compound Synonyms | Monomelittoside, Danmelittoside, 20633-72-1, (2S,3R,4S,5S,6R)-2-[[(1S,4aS,5R,7aR)-4a,5-dihydroxy-7-(hydroxymethyl)-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol, beta-D-Glucopyranoside, (1S,4aS,5R,7aR)-1,4a,5,7a-tetrahydro-4a,5-dihydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-1-yl, SCHEMBL9058085, (2S,3R,4S,5S,6R)-2-(((1S,4aS,5R,7aR)-4a,5-dihydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol, (2S,3R,4S,5S,6R)-2-{[(1S,4aS,5R,7aR)-4a,5-dihydroxy-7-(hydroxymethyl)-1H,4aH,5H,7aH-cyclopenta[c]pyran-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol, HY-N0916, AKOS030526711, FS-8078, DA-62654, NS00093966, (2S,3R,4S,5S,6R)-2-{[(1S,4AS,5R,7AR)-4A,5-DIHYDROXY-7-(HYDROXYMETHYL)-1H,5H,7AH-CYCLOPENTA[C]PYRAN-1-YL]OXY}-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL |
|---|---|
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 550.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[[(1S,4aS,5R,7aR)-4a,5-dihydroxy-7-(hydroxymethyl)-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -4.1 |
| Molecular Formula | C15H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WVHRUHMGDQLMBZ-KRWIWSHESA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -1.432 |
| Rotatable Bond Count | 4.0 |
| Logd | -1.471 |
| Compound Name | Monomelittoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 362.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 362.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.7605477999999997 |
| Inchi | InChI=1S/C15H22O10/c16-4-6-3-8(18)15(22)1-2-23-13(9(6)15)25-14-12(21)11(20)10(19)7(5-17)24-14/h1-3,7-14,16-22H,4-5H2/t7-,8-,9+,10-,11+,12-,13+,14+,15-/m1/s1 |
| Smiles | C1=CO[C@H]([C@H]2[C@@]1([C@@H](C=C2CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ambrosia Artemisiifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all