Nortrachelogenin
precursor
Showing entry for Nortrachelogenin
Identification
- PhytoHub ID
- PHUB001730
- Name
- Nortrachelogenin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 374.389
- Monoisotopic Mass
- 374.136553048
- Chemical Formula
- C20H22O7
- IUPAC Name
- (3S,4S)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
- InChI Key
- ZITBJWXLODLDRH-XOBRGWDASA-N
- InChI Identifier
InChI=1S/C20H22O7/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14,24)10-13-4-6-16(22)18(9-13)26-2/h3-6,8-9,14,21-22,24H,7,10-11H2,1-2H3/t14-,20-/m0/s1
- SMILES
COC1=C(O)C=CC(C[C@H]2COC(=O)[C@]2(O)CC2=CC(OC)=C(O)C=C2)=C1
- Structure
Structure for Nortrachelogenin
Calculated Properties
- Solubility (ALOGPS)
- 2.75e-02 g/l
- LogS (ALOGPS)
- -4.13
- LogP (ALOGPS)
- 1.88
- Hydrogen Acceptors
- 6
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 6
- Polar Surface Area
- 105.45
- Refractivity
- 97.08960000000002
- Polarizability
- 38.15005933716819
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.1112111780119625
- pKa (strongest acidic)
- 9.641583479050139
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- Yes
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Lignans
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Furanoid lignans
- Super-class
- Lignans, neolignans and related compounds
- Sub-class
- Tetrahydrofuran lignans
- Direct Parent Name
- Dibenzylbutyrolactone lignans
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Carbonyl compounds", "Carboxylic acid esters", "Gamma butyrolactones", "Hydrocarbon derivatives", "Lignan lactones", "Methoxybenzenes", "Methoxyphenols", "Monocarboxylic acids and derivatives", "Organic oxides", "Oxacyclic compounds", "Phenoxy compounds", "Tertiary alcohols", "Tetrahydrofurans"]
- External Descriptor Annotations
- ["Lignans", "lignan"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Alcohol", "Alkyl aryl ether", "Anisole", "Aromatic heteromonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Dibenzylbutyrolactone", "Ether", "Gamma butyrolactone", "Hydrocarbon derivative", "Lactone", "Lignan lactone", "Methoxybenzene", "Methoxyphenol", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Phenol ether", "Phenoxy compound", "Tertiary alcohol", "Tetrahydrofuran"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (123.0440559,1.984128736);(137.0597059,3.766385772);(159.0440559,2.126797688);(161.0597059,2.468593426);(163.075356,6.873116575);(169.1223062,2.090932582);(237.0757499,3.60989414);(251.0914,3.27269179);(253.1070501,1.859913088);(327.1227001,1.810400432);(329.1383502,5.862736607);(331.1540003,2.856768298);(343.1176147,2.455336264);(345.1332648,1.704996741);(347.1489149,2.892982794);(357.1332648,3.826648663);(375.1438295,31.35090439) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (107.0491413,1.172403349);(109.0647913,1.101932527);(123.0440559,3.027172268);(137.0597059,10.41833147);(147.0440559,1.283439479);(149.0597059,1.522632801);(151.075356,0.9448614992);(159.0440559,1.272419258);(161.0597059,2.875878351);(163.075356,2.97856034);(165.0910061,0.9041526454);(169.1223062,1.032170111);(193.0859207,2.442649917);(209.0808353,1.873912738);(233.0444498,1.506128112);(235.0600999,0.8577264308);(237.0757499,2.506221047);(247.0600999,1.703836437);(249.0757499,1.544175259);(251.0914,4.657029384);(253.1070501,1.883049299);(317.1383502,1.038369506);(327.1227001,1.124263125);(329.1383502,2.641301986);(331.1176147,1.243111848);(331.1540003,1.53038419);(343.1176147,3.372140001);(345.1332648,3.788558714);(347.1489149,5.227065283);(357.1332648,3.345850344);(375.1438295,6.043023967) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02292652,1.690222731);(41.03857658,1.267609854);(49.00727645,2.612025319);(51.02292652,1.493769187);(63.02292652,1.817981463);(65.03857658,2.018957711);(75.02292652,1.349934672);(77.03857658,1.571203428);(89.03857658,1.218444286);(107.0491413,1.145378571);(119.0491413,1.268998885);(123.0440559,4.078202822);(135.0440559,1.841121776);(137.0597059,10.59790987);(139.075356,1.469795872);(147.0440559,1.179256509);(149.0597059,3.481746011);(151.075356,1.821321926);(153.0910061,1.033038872);(159.0440559,1.110740456);(161.0597059,1.823376139);(163.075356,2.530222797);(165.0910061,1.894957383);(193.0859207,2.555463431);(303.1227001,1.11534164);(315.1227001,1.067926301);(317.1383502,1.142215322);(343.1176147,1.832966322);(345.1332648,1.154824452);(357.1332648,1.859359215);(359.1125294,1.542216121) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (221.045547,2.340852045);(235.061197,8.361955815);(237.0768471,23.43233061);(315.1237973,2.877153919);(329.1394474,4.255717685);(373.1292766,40.19418269) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (99.00876754,1.693177756);(101.0244176,1.469786241);(121.029503,2.043667722);(137.0608031,3.404002167);(163.0764532,2.06681709);(179.0713678,3.240600072);(193.0870179,1.460592844);(205.0506323,1.506433469);(207.0662824,2.553925293);(219.0662824,1.269630421);(221.045547,3.245522944);(235.061197,4.551280942);(237.0768471,7.13911812);(251.0924972,2.780836852);(299.0924972,1.537367168);(313.1081472,3.578533072);(315.1237973,6.797645639);(327.0874118,1.468109721);(329.1030618,2.763543708);(329.1394474,1.166192724);(341.1030618,1.649974839);(343.1187119,2.996852361);(345.134362,2.021555243);(355.1187119,3.354146005);(357.0979765,4.197426218);(373.1292766,10.40785038) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00328823,1.252053982);(93.03458836,1.571222722);(121.029503,1.544203705);(137.0608031,4.345112385);(147.045153,1.372869497);(149.0608031,1.160228835);(161.0608031,1.191372638);(163.0764532,1.165200563);(165.0557177,2.346161584);(177.0557177,2.614190504);(179.0713678,2.873872325);(193.0506323,1.661037971);(193.0870179,1.796016262);(205.0506323,1.778194083);(207.0662824,5.146804441);(219.0662824,2.532187193);(221.045547,2.06496561);(221.0819325,1.612749097);(235.061197,2.211380205);(247.061197,1.569903782);(285.1132326,1.29030082);(299.0924972,3.124582894);(301.1081472,3.640944157);(313.1081472,1.471522815);(317.1030618,1.27761335);(327.0874118,4.673851171);(329.1030618,6.674705459);(331.1187119,1.290722145);(341.1030618,1.248338348);(343.1187119,1.557631827);(355.1187119,1.186314481) |
Food Sources
No food source information available
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