Chrysoeriol 7-O-apiosyl-glucoside
precursor
Showing entry for Chrysoeriol 7-O-apiosyl-glucoside
Identification
- PhytoHub ID
- PHUB000875
- Name
- Chrysoeriol 7-O-apiosyl-glucoside
- Systematic Name
- Not Available
- Synonyms
- 4',5,7-Trihydroxy-3'-methoxyflavone; 7-O-[β-D-Apiofuranosyl-(1→2)-β-D-glucopyranoside]
- Chrysoeriol-7-O-[β-D-Apiofuranosyl-(1→2)-β-D-glucopyranoside
- Graveobioside B
- CAS Number
- 33579-63-4
- Average Mass
- 594.522
- Monoisotopic Mass
- 594.158470266
- Chemical Formula
- C27H30O15
- IUPAC Name
- 7-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one
- InChI Key
- GYQQQCVFOLKXGH-FSAPOUEDSA-N
- InChI Identifier
InChI=1S/C27H30O15/c1-37-17-4-11(2-3-13(17)30)16-7-15(32)20-14(31)5-12(6-18(20)40-16)39-25-23(22(34)21(33)19(8-28)41-25)42-26-24(35)27(36,9-29)10-38-26/h2-7,19,21-26,28-31,33-36H,8-10H2,1H3/t19-,21-,22+,23-,24+,25-,26+,27?/m1/s1
- SMILES
COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OCC(O)(CO)[C@H]3O)C=C2O1
- Structure
Structure for Chrysoeriol 7-O-apiosyl-glucoside
Calculated Properties
- Solubility (ALOGPS)
- 1.23e+00 g/l
- LogS (ALOGPS)
- -2.68
- LogP (ALOGPS)
- 0.02
- Hydrogen Acceptors
- 15
- Hydrogen Donors
- 8
- Rotatable Bond Count
- 8
- Polar Surface Area
- 234.28999999999996
- Refractivity
- 138.19169999999997
- Polarizability
- 58.114130685602994
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -2.981092569339453
- pKa (strongest acidic)
- 7.308544384260717
- Number of Rings
- 5
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
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-7-O-glycosides
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-O-methylated flavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "Acetals", "Alkyl aryl ethers", "Anisoles", "Chromones", "Disaccharides", "Flavones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Oxolanes", "Phenolic glycosides", "Phenoxy compounds", "Primary alcohols", "Pyranones and derivatives", "Secondary alcohols", "Tertiary alcohols", "Vinylogous acids"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3p-methoxyflavonoid-skeleton", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "Acetal", "Alcohol", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Disaccharide", "Ether", "Flavone", "Flavonoid-7-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Oxolane", "Phenol", "Phenol ether", "Phenolic glycoside", "Phenoxy compound", "Primary alcohol", "Pyran", "Pyranone", "Secondary alcohol", "Tertiary 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 | (43.01838972,0.4911905679);(73.0289544,1.010708162);(103.0395191,1.012557315);(119.0344337,0.4052644171);(121.0500838,0.7493149075);(133.0500838,3.171578075);(151.0606485,2.133236052);(161.0449984,0.3943753447);(163.0606485,0.8999952055);(265.0923425,0.4679784315);(285.039913,1.3778496);(285.0762985,0.4119598544);(285.0762985,0.5269677303);(295.1029072,0.9536366073);(301.0712131,29.88557809);(427.1029072,1.423751524);(429.1185573,0.3741709845);(445.1134719,11.02823984);(445.1134719,2.381887554);(447.0927364,0.5746081402);(447.1291219,1.152688283);(463.1240366,12.6479016);(503.1189512,0.3308183153);(503.1189512,1.328357);(505.1346012,1.413198748);(507.1502513,1.213146048);(509.1659014,0.5556145268);(559.1451659,1.2933406);(563.1400805,0.9745172833);(577.1557306,10.21240484);(595.1662953,9.203164365) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01838972,0.9236074869);(45.03403978,0.5258146385);(73.0289544,0.3933986485);(103.0395191,0.4727853513);(115.0395191,0.9552355737);(133.0500838,3.576957928);(161.0449984,0.3934224011);(163.0606485,2.398609227);(165.0762985,0.7004133347);(265.0923425,0.4265778429);(267.1079926,0.3551875877);(271.0606485,6.542530837);(277.0923425,0.5122415865);(283.0606485,2.407768211);(285.039913,4.026789181);(285.0762985,0.3976522987);(295.1029072,0.567542361);(301.0712131,45.80964076);(341.0661278,0.4254813462);(427.1029072,1.211337537);(431.0978218,0.6284133387);(433.1134719,1.32839539);(445.1134719,5.806746591);(445.1134719,6.250708884);(447.0927364,0.7310475155);(447.1291219,0.9122944505);(463.1240366,7.221485562);(559.1451659,0.7332407576);(563.1400805,0.5281644437);(577.1557306,2.202906736);(595.1662953,0.6336021876) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,2.572139258);(55.01838972,0.86643779);(56.99765427,4.312891952);(59.01330434,1.219270293);(73.0289544,1.013553588);(103.0395191,2.060105197);(105.0551691,1.163388655);(117.0551691,1.24134513);(119.0344337,0.8470651717);(133.0500838,3.26375888);(149.0602545,1.654887053);(161.0449984,1.870892273);(163.0606485,6.168507088);(229.0500838,1.00797975);(271.0606485,2.614656818);(283.0606485,2.86408876);(285.039913,13.94734762);(291.0716071,0.840457085);(301.0712131,32.04114907);(305.1025133,1.112981349);(307.1181633,1.165287729);(309.1338134,1.165287729);(339.0716071,1.044989305);(373.0923425,1.373705566);(399.0927364,1.053751563);(445.1134719,4.394780654);(445.1134719,2.159581633);(447.0927364,0.843765344);(463.1240366,1.158215039);(523.1451659,1.143013568);(577.1557306,1.814719091) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (73.0289544,0.9319654967);(89.02386902,0.6881303108);(103.0395191,0.7852506789);(117.0187836,2.27817997);(119.0344337,2.209421814);(131.0344337,3.91332744);(149.0449984,7.041791296);(221.0661278,0.5044754776);(265.0923425,1.344221804);(283.0242629,1.718273822);(293.0872571,0.6275026658);(299.0555631,15.88802084);(323.0555631,1.56034066);(339.0504777,1.962088239);(353.0661278,0.8746362232);(369.0610424,1.716181499);(443.0978218,8.634582778);(443.0978218,1.000079777);(445.0770864,0.535296915);(457.0770864,0.4961018602);(461.1083865,7.545465066);(471.0927364,2.052651977);(485.1083865,1.008942531);(489.1033011,1.093190775);(491.1189512,0.7924072408);(545.1295159,3.122523903);(561.1244305,2.002533119);(563.1400805,7.154531152);(575.1400805,0.9450445691);(575.1400805,5.058847631);(593.1506452,14.51399247) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (43.01838972,0.9063453597);(59.01330434,1.033147223);(73.0289544,1.381241591);(101.023869,1.249707784);(103.0395191,0.608473758);(117.0187836,5.94198811);(119.0344337,4.899211479);(131.0344337,6.523069441);(133.0500838,1.33388721);(149.0449984,7.426224214);(243.0293483,1.694811016);(269.0449984,0.9297812401);(281.0449984,0.6742678044);(283.0242629,8.125065437);(299.0555631,21.63278062);(325.0712131,1.437319371);(341.0661278,2.306859338);(371.0766924,1.114806517);(429.0821717,1.313236744);(443.0978218,1.201441917);(443.0978218,5.458808507);(443.0978218,1.213079097);(445.0770864,2.666269695);(461.1083865,7.269802461);(545.1295159,2.252952802);(547.1087804,0.9647383695);(561.1244305,1.518255064);(563.1400805,2.568959123);(575.1400805,1.382326978);(575.1400805,1.733872965);(593.1506452,1.237268769) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (43.01838972,3.115706745);(45.03403978,0.883849363);(59.01330434,4.3617441);(71.01330434,0.8071799266);(72.99256889,0.8369008419);(73.0289544,2.062387255);(87.00821896,1.315590809);(89.02386902,1.448236442);(101.023869,2.906941387);(103.0395191,3.207928222);(105.0551691,0.921433058);(117.0187836,2.566933355);(119.0344337,3.302423534);(131.0344337,11.81620463);(133.0500838,1.150277679);(147.0446045,0.938628156);(149.0449984,7.426663019);(161.0449984,2.078047852);(241.0136983,0.9149418698);(243.0293483,0.7536539639);(257.0449984,1.275252489);(269.0449984,1.790893673);(281.0449984,0.8072980436);(283.0242629,15.13425192);(299.0555631,22.14093162);(339.0504777,1.106397646);(341.0661278,1.179739238);(371.0766924,0.898880227);(429.0821717,0.9531392296);(443.0978218,0.6229068458);(445.0770864,1.274636867) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Celery leaves | Herbs and Spices | Publications | Show | |
| Celery stalks | Vegetables, Other vegetables | 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