Umbilicaric acid
PubChem CID: 12444590
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| Compound Synonyms | Umbilicaric acid, N6HJ6CP5HM, 30666-92-3, UNII-N6HJ6CP5HM, Benzoic acid, 2-hydroxy-4-((4-hydroxy-2-methoxy-6-methylbenzoyl)oxy)-6-methyl-, 4-carboxy-3-hydroxy-5-methylphenyl ester, 4-Carboxy-3-hydroxy-5-methylphenyl 2-hydroxy-4-((4-hydroxy-2-methoxy-6-methylbenzoyl)oxy)-6-methylbenzoate, Umbilicarsaure, 4-Carboxy-3-hydroxy-5-methylphenyl 2-hydroxy-4-[(4-hydroxy-2-methoxy-6-methylbenzoyl)oxy]-6-methylbenzoate, CHEBI:144309, DTXSID901110297, Q64847368, 2-hydroxy-4-[2-hydroxy-4-(4-hydroxy-2-methoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoic acid |
|---|---|
| Topological Polar Surface Area | 160.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 771.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-4-[2-hydroxy-4-(4-hydroxy-2-methoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C25H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RLRCNRNYRSKNOO-UHFFFAOYSA-N |
| Fcsp3 | 0.16 |
| Logs | -3.243 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.446 |
| Compound Name | Umbilicaric acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 482.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.06680562857143 |
| Inchi | InChI=1S/C25H22O10/c1-11-5-14(26)8-19(33-4)22(11)25(32)35-16-7-13(3)21(18(28)10-16)24(31)34-15-6-12(2)20(23(29)30)17(27)9-15/h5-10,26-28H,1-4H3,(H,29,30) |
| Smiles | CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)OC3=CC(=C(C(=C3)C)C(=O)O)O)O)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients