4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl]oxy-3-(3-formyl-5,6,7-trihydroxy-1-oxoisochromen-4-yl)-4-oxobutanoic acid
PubChem CID: 102509861
Connections displayed (default: 10).
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| Topological Polar Surface Area | 325.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl]oxy-3-(3-formyl-5,6,7-trihydroxy-1-oxoisochromen-4-yl)-4-oxobutanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.6 |
| Molecular Formula | C27H24O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YLWUMIWVHGNITI-OEOSBFPNSA-N |
| Fcsp3 | 0.2962962962962963 |
| Logs | -1.848 |
| Rotatable Bond Count | 11.0 |
| Logd | -0.293 |
| Compound Name | 4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl]oxy-3-(3-formyl-5,6,7-trihydroxy-1-oxoisochromen-4-yl)-4-oxobutanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 652.091 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 652.091 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 652.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1189053043478285 |
| Inchi | InChI=1S/C27H24O19/c28-5-13-16(17-8(25(41)43-13)3-12(32)19(36)21(17)38)9(4-15(33)34)26(42)45-23-22(39)20(37)14(6-29)44-27(23)46-24(40)7-1-10(30)18(35)11(31)2-7/h1-3,5,9,14,20,22-23,27,29-32,35-39H,4,6H2,(H,33,34)/t9?,14-,20-,22+,23-,27+/m1/s1 |
| Smiles | C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(=O)C(CC(=O)O)C3=C(OC(=O)C4=CC(=C(C(=C43)O)O)O)C=O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pelargonium Reniforme (Plant) Rel Props:Source_db:cmaup_ingredients