2,3,5,14-Tetrahydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
PubChem CID: 271604
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| Compound Synonyms | NCIMech_000591 |
|---|---|
| Topological Polar Surface Area | 159.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 35.0 |
| Description | Polypodine b belongs to hydroxy bile acids, alcohols and derivatives class of compounds. Those are bile acids, alcohols or derivatives bearing at least hydroxyl group. Polypodine b is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Polypodine b can be found in lambsquarters and spinach, which makes polypodine b a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 917.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3,5,14-tetrahydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one |
| Nih Violation | True |
| Class | Steroids and steroid derivatives |
| Xlogp | -0.3 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Bile acids, alcohols and derivatives |
| Molecular Formula | C27H44O8 |
| Inchi Key | GMFLGNRCCFYOKL-UHFFFAOYSA-N |
| Rotatable Bond Count | 5.0 |
| Compound Name | 2,3,5,14-Tetrahydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one |
| Kingdom | Organic compounds |
| Exact Mass | 496.304 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 496.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 496.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Inchi | InChI=1S/C27H44O8/c1-22(2,32)9-8-20(30)25(5,33)19-7-11-26(34)16-12-21(31)27(35)14-18(29)17(28)13-24(27,4)15(16)6-10-23(19,26)3/h12,15,17-20,28-30,32-35H,6-11,13-14H2,1-5H3 |
| Smiles | CC12CCC3C(=CC(=O)C4(C3(CC(C(C4)O)O)C)O)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Hydroxy bile acids, alcohols and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Chenopodium Album (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Spinacia Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all