Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-12 02:53:54 UTC |
---|
Update Date | 2022-03-07 02:56:56 UTC |
---|
HMDB ID | HMDB0041232 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] |
---|
Description | 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review very few articles have been published on 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside]. |
---|
Structure | COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C(O)=C(OC1OC(CO)C(O)C(O)C1OC1OC(COC(C)=O)C(O)C(O)C1O)C=C2O InChI=1S/C30H34O18/c1-10(32)43-9-19-22(37)24(39)26(41)29(47-19)48-28-25(40)21(36)18(8-31)46-30(28)45-17-7-14(35)20-13(34)6-16(44-27(20)23(17)38)11-3-4-15(42-2)12(33)5-11/h3-7,18-19,21-22,24-26,28-31,33,35-41H,8-9H2,1-2H3 |
---|
Synonyms | Value | Source |
---|
{6-[(2-{[5,8-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetic acid | Generator |
|
---|
Chemical Formula | C30H34O18 |
---|
Average Molecular Weight | 682.5802 |
---|
Monoisotopic Molecular Weight | 682.174514284 |
---|
IUPAC Name | {6-[(2-{[5,8-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate |
---|
Traditional Name | {6-[(2-{[5,8-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate |
---|
CAS Registry Number | 162110-44-3 |
---|
SMILES | COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C(O)=C(OC1OC(CO)C(O)C(O)C1OC1OC(COC(C)=O)C(O)C(O)C1O)C=C2O |
---|
InChI Identifier | InChI=1S/C30H34O18/c1-10(32)43-9-19-22(37)24(39)26(41)29(47-19)48-28-25(40)21(36)18(8-31)46-30(28)45-17-7-14(35)20-13(34)6-16(44-27(20)23(17)38)11-3-4-15(42-2)12(33)5-11/h3-7,18-19,21-22,24-26,28-31,33,35-41H,8-9H2,1-2H3 |
---|
InChI Key | LORXOTCKKVEWGS-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Terpene lactones |
---|
Direct Parent | Terpene lactones |
---|
Alternative Parents | |
---|
Substituents | - Terpene lactone
- Eremophilanolide or secoeremophilanolide
- Sesquiterpenoid
- Naphthofuran
- 2-furanone
- Cyclic alcohol
- Dihydrofuran
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Lactone
- Ketone
- Hemiacetal
- Carboxylic acid ester
- Cyclic ketone
- Oxacycle
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Carboxylic acid derivative
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Aliphatic heteropolycyclic compound
|
---|
Molecular Framework | Aliphatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | |
---|
Physical Properties |
---|
State | Solid |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | 270 - 272 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] GC-MS (Non-derivatized) - 70eV, Positive | splash10-0c03-6312119000-0a1fd6b6274801def686 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] GC-MS (TMS_1_5) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] GC-MS (TMS_1_6) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] GC-MS (TMS_1_7) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] GC-MS (TMS_1_8) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] GC-MS (TMS_1_9) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] GC-MS (TMS_2_5) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] GC-MS (TMS_2_6) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] GC-MS (TMS_2_7) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] GC-MS (TMS_2_8) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] GC-MS (TMS_2_9) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] GC-MS (TMS_2_10) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] GC-MS (TMS_2_11) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] GC-MS (TMS_2_12) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] GC-MS (TMS_2_13) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] GC-MS (TMS_2_14) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] GC-MS (TMS_2_15) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] 10V, Positive-QTOF | splash10-014i-1048907000-748be9ff641554c7e332 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] 20V, Positive-QTOF | splash10-014i-0159601000-1b429b94150d59498d4e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] 40V, Positive-QTOF | splash10-02t9-2849200000-58c4fb6886f137b3b68f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] 10V, Negative-QTOF | splash10-0a4i-9125305000-f0d27d2fc21828029eda | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] 20V, Negative-QTOF | splash10-0a4i-9244301000-8a4cc2f935c009b54aae | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] 40V, Negative-QTOF | splash10-0aor-9344000000-354b5f3d0df06a216b87 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] 10V, Negative-QTOF | splash10-001i-0000009000-0aa2f5bc252689ecec7f | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] 20V, Negative-QTOF | splash10-014i-0000009000-98772f97dad9017b273b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] 40V, Negative-QTOF | splash10-001i-0000119000-6582b9b08dfc009cab81 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] 10V, Positive-QTOF | splash10-001i-0000009000-58ca96a74257125356d6 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] 20V, Positive-QTOF | splash10-001i-0000009000-4dcb62f328fd8d220ecf | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] 40V, Positive-QTOF | splash10-0006-0000019000-415eda166d479496db7f | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
|
---|