Capsicoside B2
PubChem CID: 3437856
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| Compound Synonyms | Capsicoside B2, Tiqueside, CHEBI:192858, 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
|---|---|
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 52.0 |
| Description | Constituent of bell pepper (Capsicum annuum). Capsicoside B2 is found in many foods, some of which are fruits, herbs and spices, pepper (c. annuum), and yellow bell pepper. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | True |
| Class | Steroids and steroid derivatives |
| Xlogp | 2.8 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Steroidal glycosides |
| Molecular Formula | C39H64O13 |
| Inchi Key | GUSVHVVOABZHAH-UHFFFAOYSA-N |
| Rotatable Bond Count | 6.0 |
| Synonyms | Capsicoside B2 |
| Substituent Name | Steroidal saponin, Polycyclic triterpenoid, Triterpenoid, Spirostane skeleton, O-glycosyl compound, Glycosyl compound, Disaccharide, Oxane, Saccharide, Oxolane, Secondary alcohol, Polyol, 1,2-diol, Oxacycle, Organoheterocyclic compound, Ether, Acetal, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Alcohol, Aliphatic heteropolycyclic compound |
| Compound Name | Capsicoside B2 |
| Kingdom | Organic compounds |
| Exact Mass | 740.435 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 740.435 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 740.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-35-33(46)31(44)34(27(16-41)50-35)51-36-32(45)30(43)29(42)26(15-40)49-36/h18-36,40-46H,5-17H2,1-4H3 |
| Smiles | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)C)OC1 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Steroidal saponins |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:fooddb_chem_all