Graveobioside B
PubChem CID: 74029660
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| Compound Synonyms | Graveobioside B, 33579-63-4, FM74352, 7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one, 3'-methoxy apiin, Chrysoeiol-7-(2-O-apiosylglucoside) |
|---|---|
| Topological Polar Surface Area | 234.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 42.0 |
| Description | Isolated from Apium graveolens (celery seeds) and Petroselinum hortense (parsley). Chrysoeriol 7-[apiofuranosyl-(1->2)-glucoside] is found in many foods, some of which are herbs and spices, green vegetables, celery leaves, and wild celery. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 979.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Xlogp | -0.4 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C27H30O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GYQQQCVFOLKXGH-UHFFFAOYSA-N |
| Fcsp3 | 0.4444444444444444 |
| Rotatable Bond Count | 8.0 |
| State | Solid |
| Synonyms | 4',5,7-Trihydroxy-3'-methoxyflavone 7-O-[b-D-apiofuranosyl-(1->2)-b-D-glucopyranoside], Chrysoeriol 7-[apiofuranosyl-(1->2)-glucoside], Chrysoeriol 7-O-[b-D-apiofuranosyl-(1->2)-b-D-glucopyranoside], Graveobioside B, Luteolin 3'-methyl ether 7-apiosyl-(1->2)-glucoside |
| Substituent Name | Flavonoid-7-o-glycoside, Methoxyflavonoid skeleton, 3p-methoxyflavonoid-skeleton, Hydroxyflavonoid, Flavone, 5-hydroxyflavonoid, 4'-hydroxyflavonoid, O-glycosyl compound, Glycosyl compound, Disaccharide, Chromone, 1-benzopyran, Methoxyphenol, Benzopyran, Methoxybenzene, Phenol ether, Anisole, Pyranone, Phenol, Alkyl aryl ether, Benzenoid, Pyran, Oxane, Saccharide, Monocyclic benzene moiety, Heteroaromatic compound, Vinylogous acid, Tertiary alcohol, Oxolane, Secondary alcohol, 1,2-diol, Oxacycle, Organoheterocyclic compound, Ether, Acetal, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Alcohol, Aromatic heteropolycyclic compound |
| Compound Name | Graveobioside B |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.158 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 594.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -2.536541161904764 |
| Inchi | InChI=1S/C27H30O15/c1-37-17-4-11(2-3-13(17)30)16-7-15(32)20-14(31)5-12(6-18(20)40-16)39-25-23(22(34)21(33)19(8-28)41-25)42-26-24(35)27(36,9-29)10-38-26/h2-7,19,21-26,28-31,33-36H,8-10H2,1H3 |
| Smiles | COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(CO)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Flavonoid-7-O-glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all