Avenacin B2
PubChem CID: 157010066
Connections displayed (default: 10).
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| Compound Synonyms | Avenacin B2 |
|---|---|
| Topological Polar Surface Area | 314.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Inchi Key | QITTXHVWIJZEEV-UHFFFAOYSA-N |
| Rotatable Bond Count | 12.0 |
| Synonyms | 12,13-Epoxy-3,18,21-trihydroxy-30-oleananal, 21-Benzoyl, 3-O-[beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranoside], Avenacin B2 |
| Heavy Atom Count | 74.0 |
| Compound Name | Avenacin B2 |
| Description | Avenacin b2 is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. Avenacin b2 is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Avenacin b2 can be found in cereals and cereal products and oat, which makes avenacin b2 a potential biomarker for the consumption of these food products. |
| Exact Mass | 1048.52 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1048.52 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2080.0 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 1049.2 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [21-formyl-23-hydroxy-9-[4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6,10,10,14,15,18,21-heptamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosan-20-yl] benzoate |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C54H80O20/c1-47(2)30-13-16-51(6)31(19-33-54(74-33)52(51,7)18-17-49(4)20-34(48(3,25-57)24-53(49,54)66)71-43(65)26-11-9-8-10-12-26)50(30,5)15-14-32(47)72-46-42(73-45-41(64)39(62)36(59)28(22-56)69-45)37(60)29(23-67-46)70-44-40(63)38(61)35(58)27(21-55)68-44/h8-12,25,27-42,44-46,55-56,58-64,66H,13-24H2,1-7H3 |
| Smiles | CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)CC7C8(C3(CCC9(C8(CC(C(C9)OC(=O)C1=CC=CC=C1)(C)C=O)O)C)C)O7)C)C |
| Xlogp | 1.9 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C54H80O20 |
- 1. Outgoing r'ship
FOUND_INto/from Avena Sativa (Plant) Rel Props:Source_db:fooddb_chem_all