Petunidin 3-O-(6''-acetyl-glucoside)
precursor
Showing entry for Petunidin 3-O-(6''-acetyl-glucoside)
Identification
- PhytoHub ID
- PHUB001657
- Name
- Petunidin 3-O-(6''-acetyl-glucoside)
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 521.45
- Monoisotopic Mass
- 521.128967285
- Chemical Formula
- C24H25O13
- IUPAC Name
- 3-{[(2S,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium
- InChI Key
- GPUBWXUQPURXOQ-BKSKZGTRSA-O
- InChI Identifier
InChI=1S/C24H24O13/c1-9(25)34-8-18-20(30)21(31)22(32)24(37-18)36-17-7-12-13(27)5-11(26)6-15(12)35-23(17)10-3-14(28)19(29)16(4-10)33-2/h3-7,18,20-22,24,30-32H,8H2,1-2H3,(H3-,26,27,28,29)/p+1/t18-,20-,21+,22-,24-/m1/s1
- SMILES
[H][C@]1(COC(C)=O)O[C@@]([H])(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(OC)=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
- Structure
Structure for Petunidin 3-O-(6''-acetyl-glucoside)
Calculated Properties
- Solubility (ALOGPS)
- 3.80e-01 g/l
- LogS (ALOGPS)
- -3.17
- LogP (ALOGPS)
- 1.85
- Hydrogen Acceptors
- 12
- Hydrogen Donors
- 7
- Rotatable Bond Count
- 7
- Polar Surface Area
- 208.73999999999998
- Refractivity
- 131.87220000000002
- Polarizability
- 49.93628458534753
- Formal Charge
- 1
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.6491028802268493
- pKa (strongest acidic)
- 6.394358832746607
- 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
- Flavonoids
- Sub-class
- Anthocyanins
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Flavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Flavonoid glycosides
- Direct Parent Name
- Anthocyanidin-3-O-glycosides
- Alternative Parent Names
- ["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-O-methylated flavonoids", "3'-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Alkyl aryl ethers", "Anisoles", "Anthocyanidins", "Carbonyl compounds", "Carboxylic acid esters", "Catechols", "Flavonoid-3-O-glycosides", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "Monocarboxylic acids and derivatives", "Monosaccharides", "O-glycosyl compounds", "Organic cations", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenoxy compounds", "Polyols", "Secondary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "3p-methoxyflavonoid-skeleton", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Alkyl aryl ether", "Anisole", "Anthocyanidin", "Anthocyanidin-3-o-glycoside", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Catechol", "Ether", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Methoxybenzene", "Methoxyphenol", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic cation", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenol ether", "Phenoxy compound", "Polyol", "Secondary alcohol"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (19.01838972,0.5347380669);(43.01838972,1.026022421);(45.03403978,0.2561303703);(47.04968984,0.3090001965);(61.0289544,9.314498329);(75.04460446,0.87167957);(87.04460446,0.5847448347);(89.06025453,0.2800330629);(117.0551691,0.481699629);(147.0657338,0.7037558965);(163.0606485,0.2840513298);(177.0762985,0.413127203);(189.0762985,0.2911825255);(205.0712131,0.5377952213);(207.0868632,0.3387197508);(209.1025133,0.3101311119);(223.0817778,1.544788683);(315.1807636,0.6412740448);(317.1964136,0.6360035294);(331.1756782,0.9825899987);(333.1913283,0.9825899987);(477.233587,0.2629206095);(477.233587,1.058057434);(479.2492371,1.116045928);(481.2648871,0.2349748812);(493.2285016,0.2162356386);(495.2441517,0.2345947048);(521.2598018,4.310127978);(521.2598018,6.992786024);(522.1373409,63.03060618);(523.2390663,1.219094852) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01838972,0.9000544741);(45.03403978,0.7089128602);(57.03403978,0.8007156442);(61.0289544,5.546394983);(75.04460446,1.632552392);(85.0289544,1.17084008);(87.04460446,2.860268725);(89.06025453,0.8064885447);(117.0551691,1.094388811);(147.0657338,0.8217081951);(189.0762985,3.277133518);(205.0712131,3.208476594);(207.0868632,1.998853629);(223.0817778,0.8539945448);(301.1651135,1.092849811);(303.1807636,1.057656261);(305.1964136,1.022462711);(331.1756782,0.8496506818);(333.1913283,0.8496506818);(477.233587,0.6507776806);(479.2492371,0.8902309298);(489.233587,0.8799432822);(491.2492371,0.7903301601);(503.2492371,5.431868549);(505.2285016,0.6657664599);(507.2441517,3.879049344);(509.2598018,3.621790677);(521.2598018,20.51858099);(521.2598018,9.200323096);(522.1373409,19.77322153);(523.2390663,3.14506416) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,14.12215628);(45.03403978,2.094044899);(57.03403978,5.950362861);(59.04968984,1.238109071);(61.0289544,11.85913065);(69.03403978,1.919064008);(71.04968984,1.026372835);(75.04460446,3.525070867);(85.0289544,2.176923999);(87.04460446,3.088205613);(113.09664,1.507124473);(125.0602545,1.016547776);(127.0759046,1.773994438);(129.0915547,1.976673604);(131.1072047,1.364387695);(145.0864693,1.271915289);(147.0657338,6.950026441);(147.1021193,1.271915289);(163.0606485,1.93930304);(189.0762985,6.396650145);(191.0919486,1.515055046);(205.0712131,6.898078874);(313.1651135,1.571910506);(315.1807636,3.756076705);(317.1964136,2.244127421);(331.1756782,2.556919582);(333.1913283,2.556919582);(477.233587,1.931996076);(481.2648871,1.042512563);(503.2492371,1.174893187);(521.2598018,2.283531184) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (41.00273965,2.251428883);(56.99765427,1.35479506);(59.01330434,36.02631356);(61.0289544,0.4750028655);(73.0289544,1.815592988);(85.0289544,0.7234001498);(87.00821896,1.244761967);(87.04460446,0.2915137577);(89.02386902,1.132507349);(101.023869,0.3311507497);(115.0395191,1.044468839);(117.0551691,0.1886855541);(131.0344337,1.774387064);(145.0500838,2.519792917);(147.0657338,0.2979602958);(161.0449984,0.5499024094);(175.0606485,1.998330195);(177.0762985,0.4453827368);(191.0555631,0.7750777051);(193.0712131,0.2334097832);(203.0555631,0.667633145);(221.0661278,4.833899506);(371.1705928,0.1840705034);(373.1862429,0.1840705034);(375.201893,0.1840705034);(401.1811575,0.2084796188);(403.1968076,0.2084796188);(405.2124576,0.2084796188);(519.2441517,3.613845846);(520.1216908,33.76054878);(521.2234162,0.4725575229) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.6461756675);(41.00273965,5.801397315);(55.01838972,0.4577110766);(59.01330434,63.04243813);(61.0289544,0.7585812669);(71.01330434,1.100618578);(73.0289544,1.140960027);(85.0289544,1.728760321);(87.00821896,0.5465182317);(87.04460446,0.585743019);(89.02386902,1.306203418);(89.06025453,0.4093831377);(91.03951908,0.2909005837);(101.023869,0.9389788457);(115.0395191,1.226683954);(117.0551691,0.8865571872);(145.0500838,0.8644371455);(147.0657338,0.3602207702);(161.0449984,1.04143793);(175.0606485,1.291784326);(203.0555631,1.172330103);(221.0661278,2.462008625);(461.2022869,0.3371759053);(463.2179369,0.3455281392);(475.2179369,0.6291000469);(477.233587,0.6729559834);(479.2128516,0.2798851053);(481.2285016,0.2798851053);(519.2441517,2.449947239);(520.1216908,6.389912113);(521.2234162,0.5557807043) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (25.00782503,0.6665644329);(29.00273965,0.4972130889);(41.00273965,11.09387804);(43.01838972,3.330023198);(55.01838972,1.131571966);(56.99765427,0.5726185272);(59.01330434,59.06319175);(61.0289544,0.9774238268);(71.01330434,0.6032471826);(73.0289544,1.981544192);(85.0289544,2.257356612);(87.04460446,1.530729852);(89.02386902,0.7937601882);(89.06025453,1.749205353);(103.0395191,0.7912189511);(109.0289544,0.7985220498);(115.0395191,1.242408608);(117.0551691,0.9692811174);(119.0708192,0.873411097);(129.0551691,0.7070534927);(131.0344337,0.6810770032);(131.0708192,0.7070534927);(145.0500838,0.9422394876);(147.0293483,1.116431338);(147.0657338,0.6642225324);(203.0555631,0.5091569881);(301.1651135,0.9851316082);(303.1807636,0.9851316082);(331.1756782,0.5124056388);(461.2022869,0.5542144954);(463.2179369,0.7127122751) |
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