Spinacetin 3-[feruloyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside]
PubChem CID: 131751172
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| Compound Synonyms | DTXSID901341541, Spinacetin 3-[feruloyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] |
|---|---|
| Topological Polar Surface Area | 378.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 69.0 |
| Description | Constituent of spinach (Spinacia oleracea). Spinacetin 3-[feruloyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] is found in green vegetables and spinach. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1790.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(2R,3R,4S,5S,6S)-2-[[(3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Xlogp | -0.4 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C44H50O25 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OWEXXLIDPNHERV-CYPTYPKOSA-N |
| Fcsp3 | 0.4545454545454545 |
| Rotatable Bond Count | 17.0 |
| Synonyms | 3,4',5,7-Tetrahydroxy-3',6-dimethoxyflavone 3-O-[4-hydroxy-3-methoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->6)-[b-D-apiofuranosyl-(1->2)]-b-D-glucopyranoside], Spinacetin 3-[feruloyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside], Spinacetin 3-O-(2"-feruloylglucosyl)(1->6)-[apiosyl(1->2)]-glucoside, Spinacetin 3-O-[4-hydroxy-3-methoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->6)-[b-D-apiofuranosyl-(1->2)]-b-D-glucopyranoside], Spinacetin 3-O-[feruloyl-(->2)-b-D-glucosyl-(1->6)-[b-D-apiosyl-(1->2)]-b-D-glucoside], Spinacetin 3-O-beta-D-(2''-feruloylglucopyranosyl)(1->6)-[beta-D-apiofuranosyl(1->2)]-beta-D-glucopyranoside, (2R,3R,4S,5S,6S)-2-{[(3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid |
| Substituent Name | Flavonoid-3-o-glycoside, Methoxyflavonoid skeleton, 6-methoxyflavonoid-skeleton, 3p-methoxyflavonoid-skeleton, Hydroxyflavonoid, Flavone, 7-hydroxyflavonoid, 5-hydroxyflavonoid, 4'-hydroxyflavonoid, Cinnamic acid ester, Hydroxycinnamic acid or derivatives, Coumaric acid or derivatives, Cinnamic acid or derivatives, O-glycosyl compound, Glycosyl compound, Disaccharide, Chromone, 1-benzopyran, Methoxyphenol, Benzopyran, Phenylpropene, Methoxybenzene, Styrene, Resorcinol, Phenol ether, Anisole, Pyranone, Phenol, Fatty acid ester, Alkyl aryl ether, Fatty acyl, Benzenoid, Pyran, Oxane, Saccharide, Monocyclic benzene moiety, Heteroaromatic compound, Vinylogous acid, Alpha,beta-unsaturated carboxylic ester, Enoate ester, Tertiary alcohol, Oxolane, Secondary alcohol, Carboxylic acid ester, 1,2-diol, Oxacycle, Organoheterocyclic compound, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Acetal, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Carbonyl group, Alcohol, Aromatic heteropolycyclic compound |
| Compound Name | Spinacetin 3-[feruloyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 978.264 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 978.264 |
| Hydrogen Bond Acceptor Count | 25.0 |
| Molecular Weight | 978.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -4.3802678289855095 |
| Inchi | InChI=1S/C44H50O25/c1-59-22-10-17(4-7-19(22)47)5-9-27(50)67-38-33(55)29(51)25(13-45)65-41(38)62-14-26-30(52)34(56)39(69-43-40(57)44(58,15-46)16-63-43)42(66-26)68-37-32(54)28-24(12-21(49)36(61-3)31(28)53)64-35(37)18-6-8-20(48)23(11-18)60-2/h4-12,25-26,29-30,33-34,38-43,45-49,51-53,55-58H,13-16H2,1-3H3/b9-5+/t25-,26?,29+,30+,33-,34-,38+,39+,40-,41+,42-,43-,44+/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@@H](O[C@H]2OCC3[C@H]([C@@H]([C@H]([C@@H](O3)OC4=C(OC5=C(C4=O)C(=C(C(=C5)O)OC)O)C6=CC(=C(C=C6)O)OC)O[C@H]7[C@@H]([C@](CO7)(CO)O)O)O)O)CO)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Flavonoid-3-O-glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Spinacia Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients