Spinacetin 3-O-glucosyl-(1->6)-[apiosyl(1->2)]-glucoside
precursor
Showing entry for Spinacetin 3-O-glucosyl-(1->6)-[apiosyl(1->2)]-glucoside
Identification
- PhytoHub ID
- PHUB000725
- Name
- Spinacetin 3-O-glucosyl-(1->6)-[apiosyl(1->2)]-glucoside
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 802.688
- Monoisotopic Mass
- 802.216772992
- Chemical Formula
- C34H42O22
- IUPAC Name
- 3-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one
- InChI Key
- NVYWCFHFPXGDKS-UHFFFAOYSA-N
- InChI Identifier
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
- SMILES
COC1=CC(=CC=C1O)C1=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC2OCC(O)(CO)C2O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O
- Structure
Structure for Spinacetin 3-O-glucosyl-(1->6)-[apiosyl(1->2)]-glucoside
Calculated Properties
- Solubility (ALOGPS)
- 7.33e+00 g/l
- LogS (ALOGPS)
- -2.04
- LogP (ALOGPS)
- -0.67
- Hydrogen Acceptors
- 22
- Hydrogen Donors
- 12
- Rotatable Bond Count
- 12
- Polar Surface Area
- 342.90000000000003
- Refractivity
- 179.30450000000005
- Polarizability
- 76.72516091835345
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.6786130721304944
- pKa (strongest acidic)
- 6.902747375608618
- Number of Rings
- 6
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavonols
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| LC-MS/MS | LC-ESI-QTOF | Negative | medium | View Spectrum | (329.03,0.047);(330.035,0.015);(344.053,0.11);(345.06,0.054);(801.207,1.0) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (115.039,0.04);(133.05,0.039);(259.081,0.013);(295.104,0.019);(347.076,1.0);(347.236,0.016);(347.296,0.013);(348.081,0.038);(509.128,0.089);(641.168,0.017);(671.18,0.133);(803.221,0.149) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | medium | View Spectrum | (85.029,0.021);(87.044,0.012);(97.029,0.023);(115.039,0.062);(127.039,0.013);(133.05,0.074);(145.05,0.025);(347.076,1.0);(347.234,0.026);(347.294,0.011);(348.079,0.031);(389.084,0.011);(509.128,0.036);(671.179,0.012) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | high | View Spectrum | (57.034,0.012);(69.035,0.041);(85.029,0.079);(87.045,0.047);(97.029,0.067);(115.039,0.075);(127.039,0.019);(133.05,0.045);(145.05,0.027);(332.051,0.046);(347.076,1.0);(347.236,0.028);(347.293,0.014);(348.08,0.035);(389.086,0.019) | |
| LC-MS/MS | LC-ESI-QTOF | Negative | high | View Spectrum | (165.989,0.018);(181.016,0.011);(209.01,0.027);(258.017,0.023);(286.011,0.04);(287.017,0.03);(301.035,0.083);(302.043,0.031);(314.007,0.028);(329.03,0.546);(329.19,0.017);(330.037,0.171);(331.04,0.01);(343.043,0.025);(344.053,1.0);(344.158,0.013);(344.216,0.023);(344.324,0.014);(345.06,0.34);(345.145,0.011);(345.218,0.015);(346.065,0.013);(369.056,0.011);(387.07,0.028);(651.151,0.03);(669.161,0.014);(801.207,0.387) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Spinach | Vegetables, Leaf vegetables | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available