Crocin 5
PubChem CID: 100956919
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| Compound Synonyms | Crocin 5, 174916-30-4, (2E,4E,6E,8E,10E,12E,14E)-16-oxo-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid |
|---|---|
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 774.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2E,4E,6E,8E,10E,12E,14E)-16-oxo-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C22H26O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CAQFFFVKIWJMFU-VLKFUWSTSA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -3.245 |
| Rotatable Bond Count | 11.0 |
| Logd | -1.079 |
| Compound Name | Crocin 5 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.158 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 434.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 7.0 |
| Esol | -2.8218342000000005 |
| Inchi | InChI=1S/C22H26O9/c23-15-16-19(27)20(28)21(29)22(30-16)31-18(26)14-12-10-8-6-4-2-1-3-5-7-9-11-13-17(24)25/h1-14,16,19-23,27-29H,15H2,(H,24,25)/b2-1+,5-3+,6-4+,9-7+,10-8+,13-11+,14-12+/t16-,19-,20+,21-,22+/m1/s1 |
| Smiles | C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)O)O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 7.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients