Cinnamoyl glucose
precursor
Showing entry for Cinnamoyl glucose
Identification
- PhytoHub ID
- PHUB000587
- Name
- Cinnamoyl glucose
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 310.302
- Monoisotopic Mass
- 310.10525292
- Chemical Formula
- C15H18O7
- IUPAC Name
- (2S,3S,4R,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-phenylprop-2-enoate
- InChI Key
- POOVYWIYTSHEES-XMEJZXEJSA-N
- InChI Identifier
InChI=1S/C15H18O7/c16-8-10-12(18)13(19)14(15(20)21-10)22-11(17)7-6-9-4-2-1-3-5-9/h1-7,10,12-16,18-20H,8H2/b7-6+/t10-,12-,13+,14-,15-/m0/s1
- SMILES
OC[C@@H]1O[C@H](O)[C@@H](OC(=O)\C=C\C2=CC=CC=C2)[C@H](O)[C@H]1O
- Structure
Structure for Cinnamoyl glucose
Calculated Properties
- Solubility (ALOGPS)
- 9.42e+00 g/l
- LogS (ALOGPS)
- -1.52
- LogP (ALOGPS)
- -0.40
- Hydrogen Acceptors
- 6
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 5
- Polar Surface Area
- 116.45000000000002
- Refractivity
- 75.49110000000003
- Polarizability
- 30.19958871967373
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.981079852824804
- pKa (strongest acidic)
- 11.30168425282899
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
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
- Organooxygen compounds
- Super-class
- Organic oxygen compounds
- Sub-class
- Carbohydrates and carbohydrate conjugates
- Direct Parent Name
- Hexoses
- Alternative Parent Names
- ["Carbonyl compounds", "Cinnamic acid esters", "Enoate esters", "Fatty acid esters", "Hemiacetals", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Secondary alcohols", "Styrenes"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Alcohol", "Alpha,beta-unsaturated carboxylic ester", "Aromatic heteromonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Cinnamic acid ester", "Cinnamic acid or derivatives", "Enoate ester", "Fatty acid ester", "Fatty acyl", "Hemiacetal", "Hexose monosaccharide", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organoheterocyclic compound", "Oxacycle", "Oxane", "Polyol", "Primary alcohol", "Secondary alcohol", "Styrene"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (31.01783932,4.502724852);(41.00219012,2.25813746);(43.01783932,2.888822657);(44.02566392,2.622106409);(56.99710422,1.949325454);(59.01275342,7.001538945);(60.02057802,2.44456345);(72.02057802,2.037539304);(73.02840262,7.01817807);(74.03622722,2.832632178);(88.01549212,2.549024103);(89.02331672,8.870320607);(90.03114132,3.324328155);(91.03896592,2.409372923);(102.0311413,1.789571366);(103.0542236,1.614253168);(119.03388,2.130016192);(120.0417046,1.811648235);(131.0491377,6.458453987);(162.0522679,1.717633511);(163.0600925,4.181870271);(219.0651784,2.484518317);(220.073003,1.647639118);(249.0757417,1.858992258);(250.0835663,1.787589676);(263.0913909,2.134339322);(264.0992155,4.016881515);(279.086305,4.752837559);(280.0941296,1.805306916);(292.0941296,3.367797998);(293.1019542,3.732036023) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.01838972,0.9319416106);(71.01330434,0.5301251078);(73.0289544,0.8548506351);(91.03951908,0.5076049085);(91.05477522,1.886505945);(93.07042529,1.801543551);(103.0395191,0.5860568243);(103.0547752,0.9739828607);(115.0395191,0.5926569648);(117.0551691,0.5357205131);(131.0496898,15.70058381);(143.0344337,0.3861471562);(145.0500838,2.912335054);(147.0657338,1.880736152);(149.0602545,4.229871403);(154.9980482,0.4697838859);(157.0136983,0.4722049524);(161.0449984,1.80151342);(163.0606485,15.99981215);(165.0762985,0.9521713739);(175.0242629,0.5050577411);(181.0712131,5.799435053);(217.0348276,0.4267003889);(219.0504777,0.5607252257);(221.0661278,1.234091159);(233.0661278,0.7175693086);(263.0919486,1.128936601);(265.1075986,0.6123741026);(275.0919486,0.4306258401);(293.1025133,11.82511721);(311.1130779,22.75321909) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01838972,3.741500861);(45.03403978,1.49652506);(55.01838972,0.6394459176);(59.01330434,1.134573932);(71.01330434,0.62701139);(73.0289544,1.135831715);(75.04460446,0.5376021389);(91.05477522,4.416572212);(93.07042529,0.7007807098);(101.023869,0.6008683877);(103.0395191,0.4992964441);(103.0547752,5.31693754);(105.0551691,0.6615382617);(131.0496898,21.90440588);(143.0344337,0.8617918244);(145.0500838,5.947054395);(147.0657338,1.887922648);(149.0602545,1.598074342);(161.0449984,2.254085864);(163.0606485,20.87675552);(165.0762985,1.241753852);(181.0712131,7.535729478);(189.0551691,0.7647441139);(217.0348276,0.8168448485);(219.0504777,0.8072937901);(231.0504777,0.5872754929);(233.0661278,0.7472748215);(275.0919486,0.726033665);(281.1025133,0.6448872898);(293.1025133,5.703212997);(311.1130779,3.586374609) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,10.73483769);(45.03403978,2.993327657);(47.01330434,1.367722066);(55.01838972,1.284501598);(59.01330434,2.418360694);(71.01330434,4.635549604);(73.0289544,3.64029695);(75.04460446,2.175997269);(87.00821896,1.240912032);(89.02386902,2.348689104);(91.03951908,3.906421269);(91.05477522,4.164516216);(93.07042529,2.245839173);(101.023869,1.26694736);(103.0395191,1.410298324);(103.0547752,6.731058887);(105.0704253,1.393319648);(117.0551691,1.743569133);(119.0344337,3.369965823);(121.0500838,3.489145749);(131.0496898,10.27202729);(143.0344337,1.202096489);(145.0500838,2.536840153);(147.0657338,3.615569768);(149.0602545,1.724139317);(154.9980482,1.159442069);(157.0136983,1.141771573);(161.0449984,2.614012978);(163.0606485,10.03421004);(191.0708192,1.437695971);(221.0813839,1.700918117) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (43.01838972,0.7403840397);(56.99765427,2.056523489);(59.01330434,1.545223188);(71.01330434,1.510691998);(73.0289544,1.127471575);(87.00821896,1.914355557);(89.02386902,3.694691835);(101.023869,0.5798418415);(103.0395191,1.093777248);(103.0547752,1.575269404);(115.0395191,1.707493852);(117.0551691,0.8955175831);(129.0340398,6.169506579);(131.0344337,1.117605619);(145.0289544,0.6963080695);(147.0446045,16.07884948);(159.0293483,0.7466835599);(161.0449984,10.3442715);(179.0555631,5.703613042);(189.0551691,1.211718361);(205.0500838,1.479783527);(207.0657338,0.804066871);(219.0657338,2.20880625);(221.0813839,0.5448573199);(245.0813839,1.034677014);(261.0762985,0.7493733283);(263.0919486,5.458911795);(265.1075986,1.979833217);(279.0868632,1.647487077);(291.0868632,3.314298559);(309.0974279,20.26810722) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (41.00273965,0.8578498674);(43.01838972,1.585863738);(45.03403978,0.8837310215);(59.01330434,7.869587182);(71.01330434,0.7557769767);(73.0289544,2.139525095);(89.02386902,1.899960214);(89.03912516,3.782535653);(91.05477522,1.488680825);(101.023869,0.6491034817);(101.0391252,0.8011815279);(103.0395191,0.7180004171);(103.0547752,4.929143886);(117.0551691,1.485235487);(129.0340398,9.389145515);(131.0344337,1.879267517);(133.0500838,2.003780606);(145.0289544,1.172845571);(145.0500838,2.346768078);(147.0446045,24.52064679);(149.0449984,0.8713751684);(161.0449984,9.612735096);(163.0606485,1.147633289);(179.0555631,5.332018303);(217.0348276,0.8399237842);(219.0504777,1.876058686);(219.0657338,1.112309681);(263.0919486,0.6907516906);(279.0868632,0.7733624631);(291.0868632,3.602547221);(309.0974279,2.982655167) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,3.671614965);(43.01838972,4.464428491);(44.99765427,2.613080937);(45.03403978,1.692509884);(56.99765427,1.206852023);(59.01330434,4.027134257);(68.99765427,1.011822683);(71.01330434,1.325863666);(73.0289544,1.694858119);(77.03912516,1.768011238);(87.00821896,0.6016493914);(89.02386902,3.600963178);(99.00821896,0.9336325273);(101.023869,0.620831403);(101.0391252,4.683317696);(103.0395191,1.372705755);(103.0547752,10.35868841);(105.0551691,0.7257205797);(119.0344337,0.7620981957);(129.0340398,22.03272923);(131.0133043,0.5093954142);(131.0496898,1.005823626);(133.0500838,1.069339337);(145.0289544,0.8021661387);(147.0293483,1.103194197);(147.0446045,20.74280954);(149.0449984,0.5256702);(153.0915547,0.5130428879);(155.1072047,0.5130428879);(161.0449984,3.470378687);(189.0551691,0.5766244594) |
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