Monomethyl lithospermate B
PubChem CID: 6438135
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| Compound Synonyms | 122021-74-3, Magnesium lithospermate B, Lithospermate B, Monomethyl lithospermate B, Magnesium, 2-[(E)-3-[3-[1-carboxylato-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoate, AKOS040744701, FS-7006, DA-55175, NS00125364 |
|---|---|
| Topological Polar Surface Area | 284.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | magnesium, 2-[(E)-3-[3-[1-carboxylato-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoate |
| Prediction Hob | 0.0 |
| Molecular Formula | C36H28MgO16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ANUBYMNVOPVATP-OAZHBLANSA-L |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.428 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.354 |
| Compound Name | Monomethyl lithospermate B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 740.123 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 740.123 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 740.9 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C36H30O16.Mg/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17, /h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48), /q, +2/p-2/b10-5+, |
| Smiles | C1=CC(=C(C=C1CC(C(=O)[O-])OC(=O)/C=C/C2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)[O-])O)O.[Mg+2] |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients