[(2R,3S,4S,5R,6S)-6-[[(2S)-2-carboxy-1-[2-[(2R)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-2,3-dihydroindol-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate
PubChem CID: 441640
Connections displayed (default: 10).
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| Topological Polar Surface Area | 301.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[[(2S)-2-carboxy-1-[2-[(2R)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-2,3-dihydroindol-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate |
| Prediction Hob | 0.0 |
| Xlogp | -2.5 |
| Molecular Formula | C24H26N2O16S |
| Prediction Swissadme | 0.0 |
| Inchi Key | OZXPZOHWSFDUDY-RYGANQNKSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -2.032 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.137 |
| Compound Name | [(2R,3S,4S,5R,6S)-6-[[(2S)-2-carboxy-1-[2-[(2R)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-2,3-dihydroindol-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 630.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 630.1 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 630.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.7150852139534916 |
| Inchi | InChI=1S/C24H26N2O16S/c27-15-7-13-10(6-16(15)41-24-20(30)19(29)18(28)17(42-24)8-40-43(37,38)39)5-14(23(35)36)26(13)2-1-9-3-11(21(31)32)25-12(4-9)22(33)34/h1-3,6-7,12,14,17-20,24,28-30H,4-5,8H2,(H5,27,31,32,33,34,35,36,37,38,39)/t12-,14+,17-,18-,19+,20-,24-/m1/s1 |
| Smiles | C1[C@@H](NC(=CC1=CC=[N+]2[C@@H](CC3=CC(=C(C=C32)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COS(=O)(=O)[O-])O)O)O)C(=O)O)C(=O)O)C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Beta Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Phytolacca Americana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Trifolium Pratense (Plant) Rel Props:Source_db:cmaup_ingredients