R1-Barrigenol
PubChem CID: 619407
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| Compound Synonyms | R1-Barrigenol, Giganteumgenin N, Barringenol R1, Barrigenol R1, CHEBI:230314, DZVVEETZRZUXLI-UHFFFAOYSA-N, Olean-12-ene-3.beta.,15.alpha.,16.alpha.,21.beta.,22.alpha.,28-hexol, 4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,6,10-pentol, Olean-12-ene-3,15,16,21,22,28-hexol #, Olean-12-ene-3,15,16,21,22,28-hexol, (3.beta.,15.alpha.,16.alpha.,21.beta.,22.alpha.)- |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 36.0 |
| Description | R1-barrigenol is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. R1-barrigenol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). R1-barrigenol can be found in tea, which makes r1-barrigenol a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 944.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,6,10-pentol |
| Nih Violation | False |
| Class | Prenol lipids |
| Xlogp | 3.7 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Triterpenoids |
| Molecular Formula | C30H50O6 |
| Inchi Key | DZVVEETZRZUXLI-UHFFFAOYSA-N |
| Rotatable Bond Count | 1.0 |
| Compound Name | R1-Barrigenol |
| Kingdom | Organic compounds |
| Exact Mass | 506.361 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 506.361 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 506.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Inchi | InChI=1S/C30H50O6/c1-25(2)14-17-16-8-9-19-27(5)12-11-20(32)26(3,4)18(27)10-13-28(19,6)29(16,7)22(34)24(36)30(17,15-31)23(35)21(25)33/h8,17-24,31-36H,9-15H2,1-7H3 |
| Smiles | CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(C(C(C2(C(C1O)O)CO)O)O)C)C)(C)C)O)C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all