Laricitrin 3-rutinoside
PubChem CID: 44259476
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| Compound Synonyms | Laricitrin 3-rutinoside, 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one, 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-((2S,5S)-3,4,5-trihydroxy-6-(((2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl)oxan-2-yl)oxychromen-4-one, CHEBI:197043, LMPK12112472, 55481-90-8 |
|---|---|
| Topological Polar Surface Area | 275.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.3 |
| Molecular Formula | C28H32O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IEPKWJCBNGNVDF-VZIOTDLESA-N |
| Fcsp3 | 0.4642857142857143 |
| Logs | -3.545 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.09 |
| Compound Name | Laricitrin 3-rutinoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 640.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 640.164 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 640.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4218025111111157 |
| Inchi | InChI=1S/C28H32O17/c1-8-17(32)21(36)23(38)27(42-8)41-7-15-19(34)22(37)24(39)28(44-15)45-26-20(35)16-11(30)5-10(29)6-13(16)43-25(26)9-3-12(31)18(33)14(4-9)40-2/h3-6,8,15,17,19,21-24,27-34,36-39H,7H2,1-2H3/t8?,15?,17-,19+,21-,22?,23?,24?,27+,28-/m0/s1 |
| Smiles | CC1[C@@H]([C@@H](C([C@@H](O1)OCC2[C@H](C(C([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C(=C5)OC)O)O)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ginkgo Biloba (Plant) Rel Props:Source_db:cmaup_ingredients