1-Sinapoyl-2,2'-diferuloylgentiobiose
precursor
Showing entry for 1-Sinapoyl-2,2'-diferuloylgentiobiose
Identification
- PhytoHub ID
- PHUB000515
- Name
- 1-Sinapoyl-2,2'-diferuloylgentiobiose
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 900.836
- Monoisotopic Mass
- 900.268808566
- Chemical Formula
- C43H48O21
- IUPAC Name
- 6-{[(4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]methyl}-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
- InChI Key
- JULNRMTUIWVSQY-BHTVJVQFSA-N
- InChI Identifier
InChI=1S/C43H48O21/c1-55-26-15-21(5-10-24(26)45)7-12-32(47)62-40-38(53)36(51)30(19-44)60-42(40)59-20-31-37(52)39(54)41(63-33(48)13-8-22-6-11-25(46)27(16-22)56-2)43(61-31)64-34(49)14-9-23-17-28(57-3)35(50)29(18-23)58-4/h5-18,30-31,36-46,50-54H,19-20H2,1-4H3/b12-7+,13-8+,14-9+
- SMILES
COC1=CC(\C=C\C(=O)OC2C(OC(=O)\C=C\C3=CC(OC)=C(O)C(OC)=C3)OC(COC3OC(CO)C(O)C(O)C3OC(=O)\C=C\C3=CC(OC)=C(O)C=C3)C(O)C2O)=CC=C1O
- Structure
Structure for 1-Sinapoyl-2,2'-diferuloylgentiobiose
Calculated Properties
- Solubility (ALOGPS)
- 4.88e-02 g/l
- LogS (ALOGPS)
- -4.27
- LogP (ALOGPS)
- 2.81
- Hydrogen Acceptors
- 18
- Hydrogen Donors
- 8
- Rotatable Bond Count
- 20
- Polar Surface Area
- 305.34999999999997
- Refractivity
- 218.83530000000002
- Polarizability
- 88.1354034747874
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.981084069384999
- pKa (strongest acidic)
- 9.104369865528588
- Number of Rings
- 5
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Hydroxycinnamic acids
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Cinnamic acids and derivatives
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Hydroxycinnamic acids and derivatives
- Direct Parent Name
- Hydroxycinnamic acid glycosides
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Acetals", "Alkyl aryl ethers", "Anisoles", "Carbonyl compounds", "Coumaric acids and derivatives", "Dimethoxybenzenes", "Disaccharides", "Enoate esters", "Fatty acid esters", "Hydrocarbon derivatives", "Methoxyphenols", "O-cinnamoyl glycosides", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenoxy compounds", "Primary alcohols", "Secondary alcohols", "Styrenes", "Tricarboxylic acids and derivatives"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Acetal", "Alcohol", "Alkyl aryl ether", "Alpha,beta-unsaturated carboxylic ester", "Anisole", "Aromatic heteromonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Cinnamic acid ester", "Coumaric acid or derivatives", "Dimethoxybenzene", "Disaccharide", "Enoate ester", "Ether", "Fatty acid ester", "Fatty acyl", "Glycosyl compound", "Hydrocarbon derivative", "Hydroxycinnamic acid glycoside", "M-dimethoxybenzene", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "O-cinnamoyl glycoside", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenol ether", "Phenoxy compound", "Primary alcohol", "Secondary alcohol", "Styrene", "Tricarboxylic acid or derivatives"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (137.0602545,0.807840043);(167.0708192,0.8051595303);(175.0395191,0.8371377318);(177.0551691,8.233869533);(179.0708192,1.199002164);(195.0657338,1.568314163);(205.0500838,1.515773914);(207.0657338,18.47442815);(225.0762985,16.9064852);(339.1079926,1.758265673);(369.1185573,1.164129377);(483.1502513,1.006254753);(485.1659014,1.92326564);(501.160816,2.792446717);(515.1764661,1.27585212);(531.1713807,1.173073527);(545.1659014,1.101497347);(563.1764661,1.105847147);(675.19251,0.9787889502);(677.2081601,3.715280994);(695.2187248,1.84627789);(705.2030747,1.801839421);(707.2187248,6.654115054);(709.2343749,1.127147792);(725.2292895,2.981157252);(765.2242041,1.080395679);(777.2242041,0.8435126703);(869.2504188,0.880414187);(883.2660689,4.731698097);(883.2660689,4.264170081);(901.2766336,5.446559205) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (137.0602545,1.520181043);(149.0602545,1.927874242);(167.0708192,1.506934519);(175.0395191,1.453177152);(177.0551691,11.68959715);(179.0708192,4.609670674);(193.0500838,1.208367168);(195.0657338,1.56362184);(207.0657338,20.08292533);(225.0762985,15.98025875);(339.1079926,2.368072293);(355.1029072,1.096396748);(357.1185573,1.03900205);(369.1185573,1.989324626);(385.1134719,1.781786277);(387.1291219,1.139406706);(485.1659014,0.9940169389);(501.160816,2.266945058);(517.1557306,1.037924922);(531.1713807,1.637586104);(545.1659014,1.715077332);(563.1764661,3.131335502);(677.2081601,1.594554887);(705.2030747,1.852355505);(707.2187248,3.405904895);(725.2292895,2.03357153);(777.2242041,1.329774708);(869.2504188,1.414392967);(871.2660689,2.237001284);(883.2660689,2.807176231);(883.2660689,1.585785565) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,1.901469402);(71.01330434,1.478112502);(137.0602545,2.405790854);(149.0602545,1.973554676);(163.0606485,3.355637667);(167.0708192,1.699772391);(175.0395191,1.421907275);(177.0551691,6.362679696);(179.0708192,6.958865578);(181.0864693,1.617127465);(207.0657338,6.127505728);(209.0449984,3.704815232);(225.0762985,11.37894392);(339.1079926,2.477173628);(341.1236426,1.815978663);(357.1185573,1.644959785);(369.1185573,4.156692293);(381.1185573,1.454752913);(485.1659014,2.145191495);(501.160816,7.08170942);(517.1557306,2.660136105);(531.1713807,3.206099213);(547.1662953,2.511481964);(675.19251,1.84253982);(679.2238102,3.22049752);(705.2030747,2.229927999);(709.2343749,2.820813497);(719.1823393,2.425870133);(723.2136394,2.612495141);(883.2660689,2.896791662);(883.2660689,2.410706361) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (149.0602545,0.7166691172);(175.0395191,2.728494257);(177.0187836,0.8558121895);(179.0708192,1.123939119);(193.0500838,9.195267384);(205.0500838,29.68313703);(207.0293483,1.618681903);(223.0606485,12.74188757);(233.0449984,1.238755486);(247.0606485,0.9008982851);(263.0555631,2.110609038);(309.0974279,1.110020432);(337.0923425,1.30746935);(355.1029072,2.860311932);(457.1134719,0.9065724082);(513.160816,0.7951153127);(561.160816,1.787197142);(585.160816,1.009999165);(601.1557306,0.9901159944);(615.1713807,1.286761974);(631.1662953,1.232841458);(647.1975954,1.103847999);(675.19251,1.20464802);(693.2030747,1.1967895);(703.1874247,0.7847033123);(705.2030747,5.733594636);(707.1823393,0.785170619);(723.2136394,4.17409284);(795.2136394,0.7711889341);(881.2504188,1.989333802);(899.2609835,6.056073786) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (135.0446045,1.63928066);(145.0500838,1.43991243);(149.0602545,1.201430949);(161.0449984,2.037118757);(165.0551691,1.610944506);(175.0395191,3.392816779);(177.0187836,4.353637649);(179.0708192,1.772976373);(193.0500838,19.81678409);(205.0500838,7.278465792);(207.0293483,5.138759446);(223.0606485,9.724927062);(249.0762985,2.13658278);(265.0712131,1.626189594);(337.0923425,1.913127331);(355.1029072,3.784034396);(483.1502513,3.600171441);(499.1451659,4.278915512);(501.160816,1.417544522);(513.160816,1.647371954);(529.1557306,2.067008481);(675.19251,1.203680873);(677.1717746,1.902412482);(693.2030747,1.574571087);(705.2030747,1.564721818);(707.1823393,2.596481365);(723.2136394,1.99840986);(763.208554,1.899716386);(881.2504188,1.572264519);(881.2504188,2.173185168);(883.2296834,1.636555935) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (43.01838972,3.146964305);(59.01330434,0.7916285319);(105.0551691,0.7529893487);(119.0133043,0.7394848035);(119.0344337,0.7276803978);(133.0289544,2.033225159);(147.008219,0.7474500162);(147.0446045,0.6968023413);(149.023869,2.052226946);(149.0602545,1.722290378);(151.0395191,0.6970703824);(161.023869,1.855478568);(163.0395191,1.465824504);(175.0395191,5.331028538);(177.0187836,13.63085933);(179.0708192,0.8269136006);(191.0344337,1.102741584);(193.0500838,41.84866639);(205.0500838,3.599045868);(207.0293483,2.419058969);(223.0606485,3.325110875);(355.1029072,1.065384048);(439.1029072,1.207800256);(445.1498574,1.134810112);(499.1451659,0.7039528559);(693.2030747,0.8421611188);(707.1823393,1.422064345);(721.1979893,1.150491568);(763.208554,0.914495364);(881.2504188,0.8552354433);(883.2296834,1.191064053) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Broccoli | Vegetables, Cabbages | 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