(2R,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylic acid
PubChem CID: 6850749
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| Compound Synonyms | (2R,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylic acid, 9,10,15-trihydroxypentadecanoic acid, ZLGIYFNHBLSMPS-ATJNOEHPSA-N, Q429659 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 213.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Inchi Key | ZLGIYFNHBLSMPS-ATJNOEHPSA-N |
| Fcsp3 | 0.8333333333333334 |
| Rotatable Bond Count | 17.0 |
| Synonyms | Shellac, purified |
| Heavy Atom Count | 41.0 |
| Compound Name | (2R,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylic acid, 9,10,15-trihydroxypentadecanoic acid |
| Description | Resins can be found in pomegranate, which makes resins a potential biomarker for the consumption of this food product. In polymer chemistry and materials science, resin is a "solid or highly viscous substance" of plant or synthetic origin that is typically convertible into polymers. They are often mixtures of organic compounds, principally terpenes. Many plants, particularly woody plants, produce resin in response to injury. The resin acts as a bandage protecting the plant from invading insects and pathogens . |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 586.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 586.335 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 773.0 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 586.7 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Covalent Unit Count | 2.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylic acid, 9,10,15-trihydroxypentadecanoic acid |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -3.5589578000000026 |
| Inchi | InChI=1S/C15H20O6.C15H30O5/c1-14(6-16)9-5-15(11(17)4-7(9)12(18)19)8(13(20)21)2-3-10(14)15, 16-12-8-4-6-10-14(18)13(17)9-5-2-1-3-7-11-15(19)20/h4,8-11,16-17H,2-3,5-6H2,1H3,(H,18,19)(H,20,21), 13-14,16-18H,1-12H2,(H,19,20)/t8-,9-,10?,11-,14+,15?, /m0./s1 |
| Smiles | C[C@]1([C@H]2CC3(C1CC[C@H]3C(=O)O)[C@H](C=C2C(=O)O)O)CO.C(CCCC(C(CCCCCO)O)O)CCCC(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H50O11 |
- 1. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all