Patuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside])
PubChem CID: 101714006
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | DTXSID401098202, Patuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside]), Patuletin 3-O-(2''-feruloylglucosyl)(1->6)-[apiosyl(1->2)]-glucoside, 195206-61-2, 3-[[O-D-Apio-beta-D-furanosyl-(1->2)-O-[2-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl]-beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4H-1-benzopyran-4-one, 3-[[O-D-Apio-I(2)-D-furanosyl-(1a2)-O-[2-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]-I(2)-D-glucopyranosyl-(1a6)]-I(2)-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4H-1-benzopyran-4-one, Patuletin 3-O-beta-D-(2''-feruloylglucopyranosyl)(1->6)-[beta-D-apiofuranosyl(1->2)]-beta-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 389.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 68.0 |
| Description | Constituent of spinach (Spinacea oleracea) leaves. Patuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside]) is found in green vegetables and spinach. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1770.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-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 | Fatty Acyls |
| Xlogp | -0.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Molecular Formula | C43H48O25 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VSMDAOFJZBLZOB-JFGFUAGISA-N |
| Fcsp3 | 0.4418604651162791 |
| Rotatable Bond Count | 16.0 |
| Synonyms | 3-[[O-D-Apio-beta-D-furanosyl-(1->2)-O-[2-O-[(2e)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl]-beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4H-1-benzopyran-4-one, 3,3',4',5,7-Pentahydroxy-6-methoxyflavone 3-O-[b-D-apiofuranosyl-(1->2)-[4-hydroxy-3-methoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->6)]-b-D-glucopyranoside], Patuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside]), Patuletin 3-(2''-feruloylglucosyl)-(1->6)-[apiosyl-(1->2)-glucoside], Patuletin 3-[apiosyl-(1->2)-[feruloyl-(->2)-glucosyl-(1->6)]-glucoside], Patuletin 3-O-(2''-feruloylglucosyl)(1->6)-[apiosyl(1->2)]-glucoside, Patuletin 3-O-beta-D-(2''-feruloylglucopyranosyl)(1->6)-[beta-D-apiofuranosyl(1->2)]-beta-D-glucopyranoside, Quercetagetin 6-methyl ether 3-(2''-feruloylglucosyl)-(1->6)-[apiosyl-(1->2)-glucoside], 3-[[O-D-apio-beta-D-Furanosyl-(1->2)-O-[2-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl]-beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4H-1-benzopyran-4-one, (2R,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid |
| Compound Name | Patuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside]) |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 964.248 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 964.248 |
| Hydrogen Bond Acceptor Count | 25.0 |
| Molecular Weight | 964.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -4.1611701647058865 |
| Inchi | InChI=1S/C43H48O25/c1-59-22-9-16(3-6-19(22)47)4-8-26(50)66-37-32(55)28(51)24(12-44)64-40(37)61-13-25-29(52)33(56)38(68-42-39(57)43(58,14-45)15-62-42)41(65-25)67-36-31(54)27-23(11-21(49)35(60-2)30(27)53)63-34(36)17-5-7-18(46)20(48)10-17/h3-11,24-25,28-29,32-33,37-42,44-49,51-53,55-58H,12-15H2,1-2H3/b8-4+/t24-,25-,28-,29-,32+,33+,37-,38-,39+,40-,41+,42+,43-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC[C@@H]3[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)O)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 | Methyl-branched fatty acids |
- 1. Outgoing r'ship
FOUND_INto/from Spinacia Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all