(2E,6E,10Z,14S)-4-hydroxy-10-(hydroxymethyl)-2,6,14-trimethyl-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoic acid
PubChem CID: 14610544
Connections displayed (default: 10).
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| Topological Polar Surface Area | 177.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 805.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2E,6E,10Z,14S)-4-hydroxy-10-(hydroxymethyl)-2,6,14-trimethyl-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C26H42O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XQQKZIVFXGPJHN-QOAXCOJHSA-N |
| Fcsp3 | 0.6538461538461539 |
| Logs | -4.236 |
| Rotatable Bond Count | 15.0 |
| Logd | 4.544 |
| Compound Name | (2E,6E,10Z,14S)-4-hydroxy-10-(hydroxymethyl)-2,6,14-trimethyl-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 514.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -2.783994400000001 |
| Inchi | InChI=1S/C26H42O10/c1-5-26(4,36-25-23(32)22(31)21(30)20(15-28)35-25)11-7-10-18(14-27)9-6-8-16(2)12-19(29)13-17(3)24(33)34/h5,8,10,13,19-23,25,27-32H,1,6-7,9,11-12,14-15H2,2-4H3,(H,33,34)/b16-8+,17-13+,18-10-/t19?,20-,21-,22+,23-,25+,26-/m1/s1 |
| Smiles | C/C(=C\CC/C(=C/CC[C@@](C)(C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/CO)/CC(/C=C(\C)/C(=O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients