Avenacin A1
PubChem CID: 131751579
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| Compound Synonyms | Avenacin A1, 12,13-Epoxy-3,18,21,23-tetrahydroxyoleanan-30-al, 21-O-(4-Methylaminobenzoyl), 3-O-[beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranoside] |
|---|---|
| Topological Polar Surface Area | 346.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 77.0 |
| Description | Isolated from oat (Avena sativa) root [DFC]. Avenacin A1 is found in oat and cereals and cereal products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2160.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| 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-10-(hydroxymethyl)-6,10,14,15,18,21-hexamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosan-20-yl] 4-(methylamino)benzoate |
| Nih Violation | True |
| Class | Alkali metal oxoanionic compounds |
| Xlogp | 0.6 |
| Superclass | Mixed metal/non-metal compounds |
| Is Pains | False |
| Subclass | Alkali metal sulfites |
| Molecular Formula | C55H83NO21 |
| Inchi Key | CEZSTVGNCDXFGA-UHFFFAOYSA-N |
| Rotatable Bond Count | 14.0 |
| State | Solid |
| Synonyms | 12,13-Epoxy-3,18,21,23-tetrahydroxyoleanan-30-al, 12,13-Epoxy-3,18,21,23-tetrahydroxyoleanan-30-al, 21-O-(4-Methylaminobenzoyl), 3-O-[beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranoside], 21-O-(4-Methylaminobenzoyl), 3-O-[beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranoside], Avenacin A1, 21-Formyl-23-hydroxy-9-{[4-hydroxy-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-10-(hydroxymethyl)-6,10,14,15,18,21-hexamethyl-2-oxahexacyclo[13.8.0.0¹,³.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]tricosan-20-yl 4-(methylamino)benzoic acid |
| Compound Name | Avenacin A1 |
| Kingdom | Inorganic compounds |
| Exact Mass | 1093.55 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1093.55 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1094.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C55H83NO21/c1-48(24-59)23-54(69)49(2,19-35(48)74-44(68)26-8-10-27(56-7)11-9-26)16-17-53(6)52(5)15-12-31-50(3,32(52)18-34-55(53,54)77-34)14-13-33(51(31,4)25-60)75-47-43(76-46-42(67)40(65)37(62)29(21-58)72-46)38(63)30(22-70-47)73-45-41(66)39(64)36(61)28(20-57)71-45/h8-11,24,28-43,45-47,56-58,60-67,69H,12-23,25H2,1-7H3 |
| Smiles | CC12CCC3(C4(CCC5C(C4CC6C3(C1(CC(C(C2)OC(=O)C7=CC=C(C=C7)NC)(C)C=O)O)O6)(CCC(C5(C)CO)OC8C(C(C(CO8)OC9C(C(C(C(O9)CO)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Alkali metal sulfites |
- 1. Outgoing r'ship
FOUND_INto/from Avena Sativa (Plant) Rel Props:Source_db:fooddb_chem_all