Sinapic acid-O-sulfate
Showing entry for Sinapic acid-O-sulfate
Identification
- PhytoHub ID
- PHUB001431
- Name
- Sinapic acid-O-sulfate
- Systematic Name
- 3',5'-Dimethoxy-cinnamic acid-4'-sulfate
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 304.27
- Monoisotopic Mass
- 304.02528852
- Chemical Formula
- C11H12O8S
- IUPAC Name
- sulfo (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
- InChI Key
- LAHUBJBDDCZJTK-ONEGZZNKSA-N
- InChI Identifier
InChI=1S/C11H12O8S/c1-17-8-5-7(6-9(18-2)11(8)13)3-4-10(12)19-20(14,15)16/h3-6,13H,1-2H3,(H,14,15,16)/b4-3+
- SMILES
COC1=CC(\C=C\C(=O)OS(O)(=O)=O)=CC(OC)=C1O
- Structure
Structure for Sinapic acid-O-sulfate
Calculated Properties
- Solubility (ALOGPS)
- 2.93e-01 g/l
- LogS (ALOGPS)
- -3.02
- LogP (ALOGPS)
- 0.18
- Hydrogen Acceptors
- 7
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 6
- Polar Surface Area
- 119.36
- Refractivity
- 68.2458
- Polarizability
- 28.01876447406375
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.607270779053683
- pKa (strongest acidic)
- -2.4900309265113285
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Phenolic acid metabolites
- Sub-class
- Cinnamic acids
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Sinapic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
| Ferulic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
| Oat (Poly)phenols | Polyphenols | Not specified | Not specified | Show Food Phytochemical |
| Red grape pomace (Poly)phenols | Polyphenols | Not specified | Not specified | Show Food Phytochemical |
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
- Coumaric acids and derivatives
- Alternative Parent Names
- ["Alkyl aryl ethers", "Anisoles", "Carbonyl compounds", "Carboxylic acid salts", "Dimethoxybenzenes", "Hydrocarbon derivatives", "Methoxyphenols", "Monocarboxylic acids and derivatives", "Organic oxides", "Organic salts", "Phenoxy compounds", "Styrenes", "Sulfuric acid monoesters"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid salt", "Coumaric acid or derivatives", "Dimethoxybenzene", "Ether", "Hydrocarbon derivative", "M-dimethoxybenzene", "Methoxybenzene", "Methoxyphenol", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organic salt", "Organic sulfuric acid or derivatives", "Organooxygen compound", "Phenol", "Phenol ether", "Phenoxy compound", "Styrene", "Sulfuric acid ester", "Sulfuric acid monoester"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (77.00219012,1.299423784);(79.95626372,1.803263327);(80.96408832,4.304989477);(81.97191292,2.52186702);(82.97973752,1.298206943);(96.95900242,1.476361586);(124.9539165,1.541920097);(163.0389659,2.052103566);(164.0467905,1.761234886);(165.0546151,4.08716044);(166.0624397,2.955401653);(167.0702643,1.927424412);(177.0546151,4.05279708);(178.0624397,4.094194673);(179.0702643,6.995698418);(180.0780889,3.836414141);(205.0495292,1.599661411);(206.0573538,2.444286726);(207.0651784,9.389744668);(208.073003,2.175152859);(220.0366187,1.307950973);(221.0444433,4.710447104);(222.0522679,2.485221762);(223.0600925,6.105509874);(224.0679171,5.007551295);(274.0141661,1.761295217);(286.0141661,2.207472577);(287.0219907,4.106126926);(289.0012556,2.901072133);(303.0169048,1.672109107);(304.0247294,6.117935865) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (73.04679982,7.436717967);(80.96408832,1.187338864);(91.05736312,0.8076546618);(96.95900242,0.7903782052);(176.9852149,1.009273196);(188.9852149,1.081749047);(207.0651784,1.555406757);(223.0784897,1.066778331);(233.0114274,0.8317382229);(235.0784897,1.473116248);(237.0941389,1.464093498);(249.0941389,1.696798697);(250.1019635,0.8289744009);(251.1097881,2.952513574);(263.0734038,0.9199364247);(275.0219907,0.8498684347);(279.1047022,3.225109324);(280.1125268,0.8102022134);(281.0839671,1.429322735);(293.0839671,1.486217578);(294.0917917,0.7913225128);(295.0996163,1.54820708);(296.1074409,0.892297746);(303.0169048,2.064041216);(304.0247294,1.383204092);(305.032554,0.9945457609);(359.0615145,1.181717144);(360.0329548,1.175792532);(361.0407794,5.84826992);(362.0431183,1.225785013);(376.0642532,1.381990101) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (57.03403978,0.0390919634);(71.01330434,0.0149283943);(73.0289544,0.0243130603);(80.96463989,3.077977803);(82.98028996,0.3831005617);(98.97520458,2.271661718);(100.9908546,0.0992856142);(126.9701192,0.0467893656);(139.0395191,0.0157950144);(149.0602545,0.0923211889);(150.9701192,0.6525290215);(155.0708192,0.2570325568);(163.0395191,0.0920734688);(175.0395191,0.1541984858);(177.0551691,0.1380976205);(179.0708192,10.43713113);(191.0344337,0.1144029394);(193.0500838,0.0100317121);(205.0500838,7.54505391);(207.0657338,17.40181046);(209.0449984,0.037918572);(223.0606485,0.0892554504);(225.0762985,0.7856853154);(230.9963339,0.0284443336);(257.011984,0.4028356603);(270.9912486,0.0189752741);(273.0068986,0.4636564728);(275.0225487,0.1255762634);(287.0225487,40.78142338);(289.0018132,0.111727612);(305.0331134,14.28687567) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (57.03403978,0.2423380789);(71.01330434,0.2503957605);(75.04460446,0.4354794579);(80.96463989,6.824757581);(82.98028996,1.219236916);(98.97520458,7.620384574);(100.9908546,0.3408992131);(121.0289544,0.1674228042);(126.9701192,0.2115560304);(135.0446045,0.2406573024);(149.0602545,1.748225884);(150.9701192,1.712112309);(155.0708192,0.379551871);(163.0395191,0.1783942826);(174.9701192,0.2910651989);(175.0395191,2.87617489);(177.0551691,4.92630201);(179.0708192,9.269790398);(191.0344337,0.504798019);(205.0500838,1.519504913);(207.0657338,34.33937526);(209.0449984,0.1587754446);(223.0606485,0.2105917646);(225.0762985,1.30437394);(230.9963339,0.3132023872);(245.011984,0.2540054234);(257.011984,2.139217793);(273.0068986,1.742889135);(275.0225487,1.521973821);(287.0225487,12.41343991);(305.0331134,4.643107629) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (57.03403978,1.040887828);(59.04968984,0.189932307);(71.01330434,0.8157294158);(73.0289544,1.373378438);(80.96463989,2.67479152);(81.03403978,0.2356822319);(82.98028996,0.2908011654);(98.97520458,1.608481091);(100.9908546,0.2986981139);(107.0496898,13.72280484);(121.0289544,1.522353309);(123.0446045,0.912058625);(135.0446045,1.514536317);(139.0395191,0.4254440482);(149.023869,0.2679570232);(149.0602545,14.2471619);(150.9701192,0.7530302899);(163.0395191,15.34134725);(174.9701192,1.013783254);(175.0395191,2.406829477);(177.0551691,1.499657481);(179.0708192,25.70816284);(191.0344337,1.542456727);(193.0500838,0.3038884343);(200.9857693,0.5224505779);(205.0500838,3.20723907);(207.0657338,3.338439978);(209.0449984,0.2531706817);(257.011984,0.9899924136);(273.0068986,0.2986267788);(287.0225487,1.680226578) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.0594005295);(31.01838972,0.2214409319);(55.01838972,0.2145750885);(80.96463989,1.153988089);(96.95955451,8.096554894);(124.9544691,0.3308874287);(133.0289544,0.0205809067);(149.023869,0.0208594021);(153.0551691,0.1152143033);(175.0395191,0.1053407421);(177.0551691,0.7226590764);(179.0708192,0.0888378404);(189.0187836,0.1115421444);(191.0344337,0.0213860398);(203.0344337,0.6893996117);(205.0500838,12.57934968);(207.0293483,0.2254652419);(216.9806839,0.231285171);(221.0449984,0.2471106831);(223.0606485,2.386957352);(228.9806839,0.0226760193);(230.9963339,0.1119149267);(246.9912486,0.0954328599);(254.9963339,0.0428519503);(256.9755985,0.0217616806);(268.9755985,0.0237224779);(270.9912486,0.3446344407);(273.0068986,0.3490469752);(285.0068986,6.059266023);(286.9861632,0.693171137);(303.0174633,64.59268635) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00273965,0.4329775298);(55.01838972,0.4896648423);(80.96463989,5.651020435);(96.95955451,7.765172888);(124.9544691,1.178969358);(133.0289544,0.412768734);(149.023869,0.6480174364);(151.0395191,0.6316081055);(167.0344337,0.9687765601);(175.0395191,1.658214519);(177.0551691,1.201813108);(179.0708192,1.229495612);(189.0187836,0.8746119021);(191.0344337,1.191086803);(193.0500838,1.073544722);(198.9701192,0.2940570968);(203.0344337,1.555481623);(205.0500838,18.80082751);(207.0293483,6.547124108);(221.0449984,2.402079567);(223.0606485,12.79893666);(228.9806839,3.033451969);(230.9963339,1.050515911);(244.9755985,0.9120055049);(246.9912486,0.527757163);(256.9755985,0.4444466808);(270.9912486,1.224574319);(273.0068986,1.149158282);(285.0068986,4.678108236);(286.9861632,3.092561377);(303.0174633,16.08117144) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (44.99765427,0.8538169026);(55.01838972,0.9979943577);(80.96463989,38.06535361);(96.95955451,5.051314143);(105.0340398,1.17223052);(124.9544691,1.50352218);(133.0289544,2.853691938);(137.023869,1.049256615);(149.023869,5.831501667);(151.0395191,2.719712198);(167.0344337,0.9186839621);(175.0395191,1.28125069);(177.0551691,1.037582899);(179.0708192,1.3626533);(189.0187836,1.036568377);(191.0344337,2.327075193);(193.0500838,1.522043319);(198.9701192,0.6764846431);(203.0344337,1.331625291);(205.0500838,4.339024104);(207.0293483,11.34786827);(212.9857693,1.57384783);(223.0606485,2.642020024);(228.9806839,0.8982798622);(230.9963339,0.605564813);(254.9963339,1.288733598);(256.9755985,1.252247019);(268.9755985,0.651160064);(270.9912486,0.8401266106);(285.0068986,2.160031283);(286.9861632,0.8087347149) |
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Ferulic acid | Sinapic acid-O-sulfate | human | urine | host metabolism | Not Available | Not Available | <1% | C11H12O8S | 304.02528852 | Detailed Intervention Studies | Publications | ||
| Oat (Poly)phenols | Sinapic acid-O-sulfate | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | <1% | C11H12O8S | 304.02528852 | Detailed Intervention Studies | Publications | ||
| Red grape pomace (Poly)phenols | Sinapic acid-O-sulfate | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | <1% | C11H12O8S | 304.02528852 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|