Punicalin B
precursor
Showing entry for Punicalin B
Identification
- PhytoHub ID
- PHUB000744
- Name
- Punicalin B
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 782.528
- Monoisotopic Mass
- 782.060272348
- Chemical Formula
- C34H22O22
- IUPAC Name
- 3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0^{2,7}.0^{10,15}.0^{19,24}.0^{25,34}.0^{28,33}.0^{32,37}]nonatriaconta-1(39),2,4,6,19,21,23,25,27,31,33,37-dodecaene-8,18,30,35-tetrone
- InChI Key
- IQHIEHIKNWLKFB-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16(33(50)56-28(13)23(43)21(11)41)12(22(42)24(44)29(14)55-32(15)49)10-5(2-7(36)18(38)20(10)40)31(48)54-27-8(3-52-30(4)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2
- SMILES
OC1OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C4OC(=O)C5=C6C(OC(=O)C3=C46)=C(O)C(O)=C5C3=C(O)C(O)=C(O)C=C3C(=O)OC2C(O)C1O
- Structure
Structure for Punicalin B
Calculated Properties
- Solubility (ALOGPS)
- 4.32e+00 g/l
- LogS (ALOGPS)
- -2.26
- LogP (ALOGPS)
- 2.09
- Hydrogen Acceptors
- 18
- Hydrogen Donors
- 13
- Rotatable Bond Count
- 0
- Polar Surface Area
- 377.4200000000001
- Refractivity
- 176.21679999999986
- Polarizability
- 69.11596457237474
- Formal Charge
- 0
- Physiological Charge
- -3
- pKa (strongest basic)
- -4.815470939648769
- pKa (strongest acidic)
- 4.319403579723638
- Number of Rings
- 8
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 5388496
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Ellagitannins
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Tannins
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Hydrolyzable tannins
- Direct Parent Name
- Hydrolyzable tannins
- Alternative Parent Names
- ["1,2-diols", "1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "2-benzopyrans", "7,8-dihydroxycoumarins", "Carboxylic acid esters", "Dicarboxylic acids and derivatives", "Ellagic acids and derivatives", "Gallic acid and derivatives", "Hemiacetals", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Isocoumarins and derivatives", "Lactones", "Monosaccharides", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Pyranones and derivatives", "Secondary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1,2-diol", "1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "2-benzopyran", "7,8-dihydroxycoumarin", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Carboxylic acid derivative", "Carboxylic acid ester", "Coumarin", "Dicarboxylic acid or derivatives", "Ellagic_acid", "Gallic acid or derivatives", "Hemiacetal", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydrolyzable tannin", "Isocoumarin", "Lactone", "Monosaccharide", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Polyol", "Pyran", "Pyranone", "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 | (127.0395191,1.089539596);(129.0551691,1.115059723);(131.0708192,0.9907405646);(143.0344337,1.04991893);(145.0500838,3.681923709);(147.0657338,2.72245191);(149.0813839,0.9130725613);(161.0449984,1.639245561);(163.0606485,5.033966176);(207.0504777,1.015268217);(313.055957,1.593803276);(549.0305301,1.113866126);(603.0047093,4.947652432);(605.0203593,5.950104998);(607.0360094,2.129110928);(609.0516595,1.316358714);(611.0673095,1.315655766);(613.0465741,1.447888544);(613.0829596,1.314551818);(615.0986097,1.314551818);(633.015274,2.330587186);(635.030924,2.123822822);(675.0258386,1.660035447);(705.0364033,1.586287001);(735.046968,1.558694313);(737.0626181,1.298541036);(739.0782681,1.060181723);(747.046968,0.8564280254);(753.0575327,0.9222249571);(765.0575327,20.07637479);(783.0680974,24.83209133) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (113.023869,1.120040238);(115.0395191,1.116183268);(125.023869,1.404925942);(131.0344337,1.528271364);(133.0500838,2.253740149);(153.0187836,0.9594935869);(163.0606485,1.098849978);(422.998836,1.777730473);(547.01488,4.813616455);(549.0305301,6.049049304);(551.0461802,1.51575157);(575.0097947,2.148202865);(577.0254447,2.617637222);(603.0047093,0.9569021069);(605.0203593,4.392685447);(607.0360094,3.056051987);(611.0673095,1.083019942);(613.0829596,0.9960567507);(631.0571388,2.024566743);(675.0258386,2.747123028);(677.0414887,1.076985269);(723.046968,2.389415621);(725.0626181,1.635185078);(737.0626181,1.256441819);(739.0782681,2.789163784);(747.046968,4.875154389);(751.0418826,1.809313703);(753.0575327,3.12235797);(753.0575327,9.247902254);(765.0575327,20.75394883);(783.0680974,7.384232863) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03912516,1.94485059);(85.0289544,1.757654379);(87.04460446,1.879448771);(101.023869,1.290589508);(143.0344337,5.14914119);(145.0500838,5.27047747);(147.0657338,8.248950149);(153.0187836,4.153961384);(161.0449984,2.335697764);(163.0606485,4.175779504);(169.0136983,4.078309924);(315.0716071,1.696949264);(317.0872571,1.799426636);(422.998836,13.56989021);(450.9937507,1.393892484);(542.9835799,4.406789073);(544.99923,1.948273812);(544.99923,2.10881319);(547.01488,2.020177119);(575.0097947,10.22280748);(577.0254447,1.387971353);(587.0097947,1.524458077);(589.0254447,2.719710144);(605.0203593,2.897882023);(609.0516595,1.986297304);(611.0673095,1.991388259);(613.0829596,1.986060241);(615.0986097,1.986060241);(721.0313179,1.296852432);(723.046968,1.348758536);(765.0575327,1.422681491) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (41.00273965,0.5805830445);(59.01330434,0.765520752);(75.00821896,0.9164512077);(89.02386902,0.5963822699);(131.0344337,0.6749716629);(147.0293483,1.921677421);(161.0449984,1.440140437);(177.039913,0.5897895931);(613.0465741,0.5613270332);(630.9996239,0.7014897874);(633.015274,0.7171898587);(647.030924,2.191131798);(675.0258386,1.59154202);(689.0051032,0.9269827831);(691.0207533,8.974339772);(691.0571388,1.914821722);(693.0364033,2.095421515);(693.0727888,1.885828436);(695.0520534,0.6076961815);(705.0364033,2.688770316);(719.0520534,1.244312307);(721.0313179,1.431184314);(723.046968,1.657264899);(733.0313179,3.112865648);(735.046968,5.993486083);(735.046968,2.412370463);(737.0626181,2.654722898);(737.0626181,16.53202027);(751.0418826,1.358803976);(763.0418826,5.764849255);(781.0524473,25.49606228) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (59.01330434,3.914979188);(73.0289544,3.141336254);(75.00821896,2.425934926);(87.00821896,2.437211991);(89.02386902,3.81264406);(145.0500838,4.716228456);(147.0657338,1.841327178);(161.0449984,1.794786313);(163.0606485,1.466528368);(311.0403069,1.442612632);(313.055957,1.646002801);(315.0716071,2.025333102);(317.0872571,1.6084272);(611.030924,1.442612632);(613.0465741,2.920757993);(675.0258386,3.236718029);(691.0571388,1.959601995);(693.0727888,2.284597154);(703.0207533,1.664170989);(705.0364033,2.030720366);(719.0520534,3.401883278);(721.0313179,2.56186633);(723.046968,3.380455109);(733.0313179,1.57363771);(733.0313179,1.575985314);(735.046968,4.390149621);(735.046968,5.088367412);(737.0626181,1.98152915);(737.0626181,8.830623053);(763.0418826,12.0067946);(781.0524473,7.396176799) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,2.07043142);(43.01838972,5.104160519);(44.99765427,2.686280936);(45.03403978,1.686635938);(55.01838972,3.207721766);(59.01330434,4.093410457);(59.04968984,3.585043714);(123.008219,2.573741596);(166.9980482,2.448528631);(422.998836,1.627124832);(466.9886653,1.444103934);(547.01488,6.570676097);(549.0305301,4.076375015);(575.0097947,2.494851624);(591.0047093,3.203120626);(593.0203593,3.000017034);(615.0047093,4.972475619);(617.0203593,4.932354638);(619.0360094,2.547184306);(629.0414887,1.970982291);(631.0360094,6.26791243);(647.030924,2.433477699);(673.0101886,3.622824291);(675.0258386,2.034575137);(677.0414887,1.997318984);(707.0520534,1.956640633);(721.0313179,5.460961232);(723.046968,3.585104266);(733.0313179,1.401114397);(735.046968,3.6413181);(763.0418826,3.30353184) |
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