3-O-[b-D-Apiofuranosyl-(1-2)-[b-D-glucopyranosyl-(
PubChem CID: 75411897
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| Compound Synonyms | 3-O-[b-D-Apiofuranosyl-(1-2)-[b-D-glucopyranosyl-(, AKOS040740151, NCGC00385314-01!3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one, Spinacetin 3-O-beta-D-glucopyranosyl(1->6)-[beta-D-apiofuranosyl(1->2)]-beta-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 343.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 56.0 |
| Description | Constituent of spinach leaves (Spinacia oleracea). Spinacetin 3-(2''-apiosylgentiobioside) is found in green vegetables and spinach. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | 3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Xlogp | -2.7 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C34H42O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NVYWCFHFPXGDKS-CWKIFMPXSA-N |
| Fcsp3 | 0.5588235294117647 |
| Rotatable Bond Count | 12.0 |
| Synonyms | 3-[(O-D-Apio-beta-D-furanosyl-(1->2)-O-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-1-benzopyran-4-one, 3,4',5,7-Tetrahydroxy-3',6-dimethoxyflavone 3-O-[b-D-apiofuranosyl-(1->2)[b-D-glucopyranosyl-(1->6)]-b-D-glucopyranoside], Quercetagetin 6,3'-dimethyl ether 3-(2''-apiosylgentiobioside), Spinacetin 3-(2''-apiosylgentiobioside), Spinacetin 3-[apiosyl-(1->2)[glucosyl-(1->6)]-glucoside], Spinacetin 3-glucosyl-(1->6)-[apiosyl(1->2)]-glucoside, Spinacetin 3-O-[b-D-apiofuranosyl-(1->2)[b-D-glucopyranosyl-(1->6)]-b-D-glucopyranoside], Spinacetin 3-O-[b-D-apiosyl-(1->2)[b-D-glucosyl-(1->6)]-b-D-glucoside], Spinacetin 3-O-beta-D-glucopyranosyl(1->6)-[beta-D-apiofuranosyl(1->2)]-beta-D-glucopyranoside, Spinacetin 3-O-glucosyl-(1->6)-[apiosyl(1->2)]-glucoside |
| Substituent Name | Flavonoid-3-o-glycoside, Methoxyflavonoid skeleton, 6-methoxyflavonoid-skeleton, 3p-methoxyflavonoid-skeleton, Hydroxyflavonoid, Flavone, 7-hydroxyflavonoid, 5-hydroxyflavonoid, 4'-hydroxyflavonoid, O-glycosyl compound, Glycosyl compound, Disaccharide, Chromone, 1-benzopyran, Methoxyphenol, Benzopyran, Methoxybenzene, Resorcinol, Phenol ether, Anisole, Pyranone, Phenol, Alkyl aryl ether, Benzenoid, Pyran, Oxane, Saccharide, Monocyclic benzene moiety, Heteroaromatic compound, Vinylogous acid, Tertiary alcohol, Oxolane, Secondary alcohol, Polyol, 1,2-diol, Oxacycle, Organoheterocyclic compound, Ether, Acetal, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Alcohol, Aromatic heteropolycyclic compound |
| Compound Name | 3-O-[b-D-Apiofuranosyl-(1-2)-[b-D-glucopyranosyl-( |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 802.217 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 802.217 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 802.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -2.1633941714285716 |
| Inchi | InChI=1S/C34H42O22/c1-48-14-5-11(3-4-12(14)37)26-28(22(42)18-15(52-26)6-13(38)27(49-2)21(18)41)55-32-29(56-33-30(46)34(47,9-36)10-51-33)24(44)20(40)17(54-32)8-50-31-25(45)23(43)19(39)16(7-35)53-31/h3-6,16-17,19-20,23-25,29-33,35-41,43-47H,7-10H2,1-2H3/t16-,17-,19-,20-,23+,24+,25-,29-,30+,31-,32+,33+,34-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@H]6[C@@H]([C@](CO6)(CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Flavonoid-3-O-glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Spinacia Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all