(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 |
|---|---|
| Topological Polar Surface Area | 213.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 41.0 |
| 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 . |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 773.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| 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 |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Is Pains | False |
| Molecular Formula | C30H50O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZLGIYFNHBLSMPS-ATJNOEHPSA-N |
| Fcsp3 | 0.8333333333333334 |
| Rotatable Bond Count | 17.0 |
| Synonyms | Shellac, purified |
| 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 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 586.335 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 586.335 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 586.7 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 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 |
- 1. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all