Carlinoside
precursor
Showing entry for Carlinoside
Identification
- PhytoHub ID
- PHUB000869
- Name
- Carlinoside
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 580.495
- Monoisotopic Mass
- 580.142820202
- Chemical Formula
- C26H28O15
- IUPAC Name
- 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]-4H-chromen-4-one
- InChI Key
- XBGYTZHKGMCEGE-VYUBKLCTSA-N
- InChI Identifier
InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)15-19(34)14-10(30)4-12(7-1-2-8(28)9(29)3-7)40-24(14)16(20(15)35)25-22(37)17(32)11(31)6-39-25/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1
- SMILES
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C([C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C(O)=C1
- Structure
Structure for Carlinoside
Calculated Properties
- Solubility (ALOGPS)
- 8.23e+00 g/l
- LogS (ALOGPS)
- -1.85
- LogP (ALOGPS)
- -0.75
- Hydrogen Acceptors
- 15
- Hydrogen Donors
- 11
- Rotatable Bond Count
- 4
- Polar Surface Area
- 267.28999999999996
- Refractivity
- 135.16890000000004
- Polarizability
- 55.2616384981834
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.6447308934373415
- pKa (strongest acidic)
- 5.737584425596325
- Number of Rings
- 5
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavones
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Flavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Flavonoid glycosides
- Direct Parent Name
- Flavonoid 8-C-glycosides
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Benzene and substituted derivatives", "C-glycosyl compounds", "Catechols", "Chromones", "Dialkyl ethers", "Flavones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Monosaccharides", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Polyols", "Primary alcohols", "Pyranones and derivatives", "Secondary alcohols", "Vinylogous acids"]
- External Descriptor Annotations
- ["C-glycosyl compound", "Flavones and Flavonols", "flavones", "tetrahydroxyflavone"]
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "C-glycosyl compound", "Catechol", "Chromone", "Dialkyl ether", "Ether", "Flavone", "Flavonoid-8-c-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Monosaccharide", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenolic glycoside", "Polyol", "Primary alcohol", "Pyran", "Pyranone", "Secondary alcohol", "Vinylogous acid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (109.0289544,1.191821709);(129.0187836,0.5119362149);(133.0500838,2.577305117);(163.0606485,2.342525541);(399.0716071,1.076261944);(401.0872571,0.6518240412);(417.0821717,2.186922479);(419.0978218,0.5839383852);(429.0821717,0.7314500764);(429.0821717,0.6047147242);(445.0770864,1.013104221);(447.0927364,2.901097134);(449.1083865,0.7479831326);(471.1138658,0.61982334);(475.087651,0.7974390163);(477.1033011,0.5321402611);(477.1033011,0.5154458856);(505.0982157,1.348289835);(507.1138658,2.136618303);(519.1138658,2.302902275);(521.1295159,2.130677304);(535.1087804,0.770819159);(537.1244305,1.24332116);(545.1295159,0.5640427783);(545.1295159,3.309256206);(549.1244305,0.6706066569);(551.1400805,0.5564817824);(551.1400805,0.9296988702);(563.1400805,6.666751834);(563.1400805,26.28881668);(581.1506452,31.49598394) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01838972,2.822124095);(55.01838972,1.570538052);(73.0289544,1.974583441);(75.04460446,1.702385346);(85.0289544,0.9389228282);(105.0551691,1.34932031);(109.0289544,1.458137198);(115.0395191,2.706880748);(133.0500838,10.24444787);(145.0500838,4.986526633);(163.0606485,7.626522279);(411.0716071,1.188842992);(429.0821717,2.369078405);(431.0978218,1.854648955);(441.0821717,1.012631027);(447.0927364,1.801363077);(459.0927364,3.586397588);(461.1083865,1.740725302);(471.1138658,1.119142449);(477.1033011,1.630401353);(489.1033011,1.177740187);(489.1033011,1.064910628);(491.1189512,0.9506828722);(519.1138658,1.011947077);(519.1138658,1.156020601);(545.1295159,1.833038379);(545.1295159,8.468419307);(551.1400805,3.113298043);(563.1400805,4.092272407);(563.1400805,16.72066739);(581.1506452,6.727383166) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,2.334590979);(59.01330434,2.467957242);(73.0289544,2.350948505);(89.02386902,2.16061184);(133.0500838,4.503474383);(163.0606485,2.079129083);(325.0348276,3.245610987);(341.0297422,3.678573131);(355.0453923,5.913347417);(385.055957,9.090187595);(399.0716071,1.701549105);(417.0821717,4.249970293);(427.0665217,1.695009657);(429.0821717,1.750991391);(429.0821717,3.869926754);(431.0978218,2.875216391);(431.0978218,3.355863218);(433.1134719,1.801993519);(445.0770864,8.136046435);(447.0927364,2.515643412);(457.0770864,1.674571435);(477.1033011,1.637526928);(489.1033011,2.120133645);(491.1189512,2.177285382);(519.1138658,4.302153247);(521.1295159,3.483503585);(523.1451659,3.044670006);(545.1295159,2.082360135);(545.1295159,2.158506212);(563.1400805,3.743463335);(563.1400805,3.799184753) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (43.01838972,5.467900361);(55.01838972,0.6628088336);(59.01330434,1.3013976);(73.0289544,3.41922764);(89.02386902,0.7887133577);(103.0395191,1.59025554);(109.0289544,0.9089839988);(131.0344337,0.6311608303);(133.0500838,0.8827190275);(325.0348276,0.6424881907);(399.0716071,0.8627924783);(417.0821717,3.956264513);(445.0770864,1.892447114);(447.0927364,3.811711828);(457.0770864,0.6044323402);(459.0927364,2.074569733);(475.087651,6.918235257);(475.087651,1.407474827);(477.1033011,1.183292482);(489.1033011,0.7629901815);(505.0982157,2.826050957);(507.1138658,0.7619729486);(519.1138658,3.052993408);(535.1087804,1.475534686);(537.1244305,0.6017542616);(547.1087804,0.9649647098);(549.1244305,0.9232550476);(549.1244305,3.944619023);(561.1244305,1.912137419);(561.1244305,9.621409017);(579.1349952,34.14544239) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (41.00273965,1.243186379);(43.01838972,4.978792782);(59.01330434,3.950086983);(71.01330434,2.013012191);(73.0289544,10.1287666);(87.04460446,1.713619314);(103.0395191,3.891460513);(131.0344337,2.703381403);(133.0500838,3.195547776);(163.0606485,1.272464023);(357.0610424,2.091769834);(399.0716071,1.932000647);(417.0821717,4.129330226);(429.0821717,2.316419579);(445.0770864,2.778275953);(447.0927364,2.880773927);(457.0770864,1.224881621);(459.0927364,4.01263989);(473.1083865,1.448363526);(475.087651,1.643794812);(487.087651,1.527286786);(489.1033011,2.032697883);(489.1033011,2.681389606);(491.1189512,1.560165764);(517.0982157,1.719027182);(519.1138658,3.709712634);(547.1087804,1.492613572);(549.1244305,5.343946898);(561.1244305,5.14227296);(561.1244305,8.284869206);(579.1349952,6.957449532) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,4.81695621);(43.01838972,31.31192023);(45.03403978,1.835430933);(59.01330434,3.435800898);(71.01330434,1.590500217);(73.0289544,3.059050718);(103.0395191,1.764350675);(131.0344337,4.161074182);(145.0500838,1.449163553);(163.0606485,1.389415497);(313.0348276,1.502966973);(327.0504777,1.564052667);(341.0297422,1.792395598);(355.0453923,2.536502701);(369.0610424,5.382884833);(401.1083865,1.957982882);(415.0665217,1.329539764);(429.0821717,2.115590114);(447.0927364,3.456580252);(457.0770864,1.411054413);(461.1083865,1.760602104);(475.087651,3.256029736);(487.087651,1.896727587);(489.1033011,3.426490589);(491.1189512,1.61903889);(491.1189512,1.258752814);(493.1346012,1.908120637);(507.1138658,1.444357775);(517.0982157,1.876664733);(519.1138658,2.255014923);(535.1087804,1.434986904) |
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