Secoisolariciresinol di-O-glucoside
precursor
Showing entry for Secoisolariciresinol di-O-glucoside
Identification
- PhytoHub ID
- PHUB001695
- Name
- Secoisolariciresinol di-O-glucoside
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 686.704
- Monoisotopic Mass
- 686.278585401
- Chemical Formula
- C32H46O16
- IUPAC Name
- (2R,3R,4S,5S,6R)-2-[(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
- InChI Key
- SBVBJPHMDABKJV-PGCJWIIOSA-N
- InChI Identifier
InChI=1S/C32H46O16/c1-43-21-9-15(3-5-19(21)35)7-17(13-45-31-29(41)27(39)25(37)23(11-33)47-31)18(8-16-4-6-20(36)22(10-16)44-2)14-46-32-30(42)28(40)26(38)24(12-34)48-32/h3-6,9-10,17-18,23-42H,7-8,11-14H2,1-2H3/t17-,18-,23+,24+,25+,26+,27-,28-,29+,30+,31+,32+/m0/s1
- SMILES
COC1=C(O)C=CC(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC2=CC(OC)=C(O)C=C2)=C1
- Structure
Structure for Secoisolariciresinol di-O-glucoside
Calculated Properties
- Solubility (ALOGPS)
- 8.45e-01 g/l
- LogS (ALOGPS)
- -2.91
- LogP (ALOGPS)
- -0.28
- Hydrogen Acceptors
- 16
- Hydrogen Donors
- 10
- Rotatable Bond Count
- 15
- Polar Surface Area
- 257.67999999999995
- Refractivity
- 164.1136
- Polarizability
- 69.17370903812959
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.648377298779328
- pKa (strongest acidic)
- 9.958288819175213
- Number of Rings
- 4
- 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
- Lignans
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Lignan glycosides
- Super-class
- Lignans, neolignans and related compounds
- Sub-class
- Not Available
- Direct Parent Name
- Lignan glycosides
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Acetals", "Alkyl aryl ethers", "Alkyl glycosides", "Anisoles", "Dibenzylbutane lignans", "Fatty acyl glycosides of mono- and disaccharides", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "Monosaccharides", "O-glycosyl compounds", "Oxacyclic compounds", "Oxanes", "Phenoxy compounds", "Polyols", "Primary alcohols", "Secondary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Acetal", "Alcohol", "Alkyl aryl ether", "Alkyl glycoside", "Anisole", "Aromatic heteromonocyclic compound", "Benzenoid", "Dibenzylbutane lignan skeleton", "Ether", "Fatty acyl", "Fatty acyl glycoside", "Fatty acyl glycoside of mono- or disaccharide", "Glycosyl compound", "Hydrocarbon derivative", "Lignan glycoside", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenol ether", "Phenoxy compound", "Polyol", "Primary alcohol", "Secondary alcohol"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (59.01275342,0.7919993607);(73.02840262,1.09434994);(73.04679982,1.173607206);(74.03622722,1.183950476);(89.02331672,1.041534064);(103.0389659,1.119502879);(104.0467905,0.8503910369);(131.0522772,0.85165392);(133.0495292,1.274511993);(134.0573538,0.921413827);(135.0440518,0.9020322437);(137.059701,2.201501519);(146.075751,0.9856398226);(161.0628405,1.058665693);(163.0600925,1.52648711);(175.0784897,0.7955413164);(205.089053,0.7928545844);(209.0992248,2.250880416);(235.0996163,1.365995825);(415.1782538,0.9847387009);(565.246328,1.084166746);(637.2858518,0.9639821133);(667.2780179,0.8037365964);(769.328105,1.011500931);(799.3386683,1.826775362);(800.3413579,0.968041812);(812.3464929,1.702445544);(813.3491973,0.9214695969);(813.3543175,1.443673425);(815.3335824,2.548128372);(816.3362731,1.351255322) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.01784114,0.6865975211);(73.02840582,0.724662452);(103.0389705,0.9932292739);(123.0440559,1.515343038);(137.0597059,3.451641892);(139.075356,0.9227407734);(163.0600999,3.534665575);(327.1590856,2.576004344);(331.1903858,1.017374709);(343.1387441,0.8017039125);(345.1696503,1.230790313);(383.1700442,1.162937123);(489.2119091,3.38217087);(507.2224737,15.49088295);(509.2381238,1.519430065);(513.2694239,0.7731206739);(515.285074,0.7731206739);(525.2330384,2.87604652);(549.2177823,0.946070743);(563.2334323,1.221639549);(655.2596471,0.8797670448);(657.2752972,0.6820367872);(659.2909472,0.849150023);(669.2752972,11.82699196);(687.2858618,20.28551151) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01784114,1.262109723);(123.0440559,1.705339845);(135.0440559,0.9273374746);(137.0597059,3.304503158);(145.0495352,2.887844559);(163.0600999,5.587578771);(181.0859207,3.125918059);(327.1590856,1.256142182);(329.1747357,2.446899405);(339.107444,1.001484646);(341.1230941,1.22865075);(345.1696503,4.836002063);(347.1853004,1.905439606);(361.1645649,2.255601693);(363.180215,1.341580456);(383.1700442,2.11163583);(479.2275591,1.143691861);(489.2119091,2.629788729);(491.2275591,1.046866574);(495.2224737,0.9706046347);(497.2381238,1.298538127);(507.2224737,12.81764348);(509.2381238,0.973420385);(523.2173884,1.061723823);(525.2330384,5.01803798);(549.2177823,0.9509863742);(563.2334323,1.400242565);(657.2752972,1.427675281);(659.2909472,0.9111287777);(669.2752972,3.48071445);(687.2858618,1.740873673) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01784114,3.25505736);(45.0334912,1.031496449);(87.00767038,1.342217236);(89.02332044,1.206333473);(103.0389705,1.062404093);(107.0491413,1.148269609);(123.0440559,2.553416946);(135.0440559,1.450434102);(137.0597059,1.389299314);(145.0495352,1.566780256);(147.0651853,2.043987676);(163.0600999,2.187022301);(181.0859207,1.832367154);(327.1590856,1.39496037);(329.1747357,1.034264149);(345.1696503,2.916472913);(383.1700442,2.005634904);(489.2119091,1.5981258);(507.2224737,4.731722231);(509.2381238,1.431075885);(513.2694239,1.19777013);(515.285074,1.19777013);(553.227953,1.061399125);(595.2385177,1.264723273);(597.2541678,1.200132291);(611.2334323,2.121506445);(613.2490824,1.237487482);(615.2647325,1.168760752);(625.2490824,1.466410921);(627.2647325,1.027822665);(669.2752972,3.54809943) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (56.99820285,0.8773506868);(73.02950298,1.174095857);(87.00876754,0.9721627863);(89.0244176,0.889481807);(103.0400677,2.813856685);(133.0506323,2.233178209);(149.045547,1.379341944);(161.045547,5.033503732);(179.0561117,3.122395286);(401.1605767,1.470877182);(431.1711414,1.115871377);(493.2079208,0.9672219858);(505.2079208,4.018801924);(523.2184855,6.000671796);(547.2184855,1.580928131);(565.2290502,1.506626526);(577.2290502,1.114372152);(581.2239648,1.176234291);(655.2607443,1.779578082);(667.2607443,5.82787149);(685.2713089,35.16550323) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (43.0189383,3.097849348);(45.03458836,1.041142649);(59.01385292,2.158323562);(71.01385292,0.9571910779);(73.02950298,4.833300404);(89.0244176,2.234403821);(103.0400677,1.646045062);(105.0557177,1.52457405);(131.0349823,1.2691488);(133.0506323,2.240045895);(161.045547,10.79873991);(177.0404616,1.016148189);(179.0561117,6.330739223);(489.2130062,1.31953902);(493.2079208,0.8475216891);(505.2079208,2.720100525);(507.1871854,1.961351997);(507.2235709,0.9754306405);(523.2184855,2.553432196);(535.2184855,1.374281154);(549.2341356,0.7973947785);(565.2290502,2.100763105);(581.2239648,1.982519969);(595.2396149,1.65462236);(611.2345295,1.125547488);(653.2450942,1.685721595);(655.2607443,3.597063836);(657.2763943,0.8775857184);(667.2607443,7.196760653);(669.2400088,2.094979215);(685.2713089,5.128312035) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00328823,3.352831417);(43.0189383,9.460765733);(45.03458836,3.571147642);(59.01385292,4.234071706);(71.01385292,0.8732352919);(73.02950298,2.804236641);(103.0400677,1.511930361);(105.0557177,1.432408196);(119.0349823,1.140764452);(131.0349823,1.289012102);(133.0506323,0.9396331816);(161.045547,5.447026116);(179.0561117,4.624088737);(403.1762268,2.357829614);(445.1867915,2.504698033);(449.2180916,2.203537166);(477.1766207,1.918069715);(491.1922708,0.9911233359);(507.1871854,1.30008543);(521.2028355,2.284510805);(523.2184855,2.600752765);(533.2028355,2.688169312);(547.2184855,0.8242906803);(549.1977501,1.687340122);(567.2447003,1.577282436);(593.2239648,1.718685567);(595.2396149,2.611591061);(597.255265,0.9875137475);(599.270915,1.669190268);(611.2345295,0.8882536907);(655.2607443,0.8599235886) |
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