Riboflavin(1-)
PubChem CID: 45480541
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| Compound Synonyms | riboflavin(1-), CHEBI:57986, Q27125100, 1-deoxy-1-(7,8-dimethyl-2,4-dioxo-2H-benzo[g]pteridin-3-id-10(4H)-yl)-D-ribitol, 7,8-dimethyl-2,4-dioxo-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2H,3H,4H,10H-benzo[g]pteridin-3-ide |
|---|---|
| Topological Polar Surface Area | 161.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 693.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 7,8-dimethyl-4-oxo-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-2-olate |
| Prediction Hob | 1.0 |
| Xlogp | -0.5 |
| Molecular Formula | C17H19N4O6- |
| Prediction Swissadme | 0.0 |
| Inchi Key | AUNGANRZJHBGPY-SCRDCRAPSA-M |
| Fcsp3 | 0.4117647058823529 |
| Logs | -3.627 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.032 |
| Compound Name | Riboflavin(1-) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 375.13 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 375.13 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 375.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.227241903703704 |
| Inchi | InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/p-1/t11-,12+,14-/m0/s1 |
| Smiles | CC1=CC2=C(C=C1C)N(C3=NC(=NC(=O)C3=N2)[O-])C[C@@H]([C@@H]([C@@H](CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients