Apigeninidin 5-(5''-caffeylarabinoside)
PubChem CID: 157009769
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| Compound Synonyms | Apigeninidin 5-(5''-caffeylarabinoside) |
|---|---|
| Topological Polar Surface Area | 167.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Inchi Key | BBZCRSFPHPHYKT-ANHREMPLSA-O |
| Rotatable Bond Count | 8.0 |
| Heavy Atom Count | 40.0 |
| Compound Name | Apigeninidin 5-(5''-caffeylarabinoside) |
| Description | Apigeninidin 5-(5''-caffeylarabinoside) is a member of the class of compounds known as anthocyanidin-5-o-glycosides. Anthocyanidin-5-o-glycosides are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. Apigeninidin 5-(5''-caffeylarabinoside) is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Apigeninidin 5-(5''-caffeylarabinoside) can be found in sorghum, which makes apigeninidin 5-(5''-caffeylarabinoside) a potential biomarker for the consumption of this food product. |
| Exact Mass | 549.14 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 549.14 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 861.0 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 549.5 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2S,3R,4R,5S)-3,4-dihydroxy-5-[7-hydroxy-2-(4-hydroxyphenyl)chromenylium-5-yl]oxyoxolan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C29H24O11/c30-17-5-3-16(4-6-17)22-9-7-19-23(38-22)12-18(31)13-24(19)39-29-28(36)27(35)25(40-29)14-37-26(34)10-2-15-1-8-20(32)21(33)11-15/h1-13,25,27-29,35-36H,14H2,(H3-,30,31,32,33,34)/p+1/t25-,27-,28+,29+/m0/s1 |
| Smiles | C1=CC(=CC=C1C2=[O+]C3=C(C=C2)C(=CC(=C3)O)O[C@H]4[C@@H]([C@H]([C@@H](O4)COC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C29H25O11+ |
- 1. Outgoing r'ship
FOUND_INto/from Sorghum Bicolor (Plant) Rel Props:Source_db:fooddb_chem_all