Geraniin
precursor
Showing entry for Geraniin
Identification
- PhytoHub ID
- PHUB000734
- Name
- Geraniin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 952.648
- Monoisotopic Mass
- 952.081795642
- Chemical Formula
- C41H28O27
- IUPAC Name
- (1S,7S,8R,26S,28R,29S,38S)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.0^{4,38}.0^{7,26}.0^{8,29}.0^{11,16}.0^{17,22}.0^{32,37}]tetraconta-3,11(16),12,14,17(22),18,20,32,34,36-decaen-28-yl 3,4,5-trihydroxybenzoate
- InChI Key
- JQQBXPCJFAKSPG-QWSQOOQLSA-N
- InChI Identifier
InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)41(61)40(59,60)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2/t18-,23+,30-,32+,33-,39+,41+/m0/s1
- SMILES
OC1=CC(=CC(O)=C1O)C(=O)O[C@H]1O[C@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]3[C@H]2OC(=O)C2=CC(=O)[C@@]4(O)OC5=C([C@@H]2C4(O)O)C(=CC(O)=C5O)C(=O)O[C@H]13
- Structure
Structure for Geraniin
Calculated Properties
- Solubility (ALOGPS)
- 5.66e+00 g/l
- LogS (ALOGPS)
- -2.23
- LogP (ALOGPS)
- 2.36
- Hydrogen Acceptors
- 22
- Hydrogen Donors
- 14
- Rotatable Bond Count
- 3
- Polar Surface Area
- 450.25000000000006
- Refractivity
- 210.55629999999988
- Polarizability
- 85.21325460502247
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -5.554812305450288
- pKa (strongest acidic)
- 7.088326009137934
- Number of Rings
- 9
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
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-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Acetals", "Benzoyl derivatives", "Carbonyl hydrates", "Cyclohexenones", "Enoate esters", "Galloyl esters", "Hemiacetals", "Hydrocarbon derivatives", "Lactones", "Macrolides and analogues", "Monosaccharides", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Pentacarboxylic acids and derivatives", "Polyols", "Pyrogallols and derivatives", "m-Hydroxybenzoic acid esters", "p-Hydroxybenzoic acid alkyl esters"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Acetal", "Alpha,beta-unsaturated carboxylic ester", "Aromatic heteropolycyclic compound", "Benzenetriol", "Benzenoid", "Benzoate ester", "Benzoic acid or derivatives", "Benzopyran", "Benzoyl", "Carbonyl group", "Carbonyl hydrate", "Carboxylic acid derivative", "Carboxylic acid ester", "Chromane", "Cyclohexenone", "Dihydroxybenzoic acid", "Enoate ester", "Gallic acid or derivatives", "Galloyl ester", "Hemiacetal", "Hydrocarbon derivative", "Hydrolyzable tannin", "Ketone", "Lactone", "M-hydroxybenzoic acid ester", "Macrolide", "Monocyclic benzene moiety", "Monosaccharide", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "P-hydroxybenzoic acid alkyl ester", "P-hydroxybenzoic acid ester", "Pentacarboxylic acid or derivatives", "Phenol", "Polyol", "Pyrogallol derivative"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (125.023869,3.321185454);(153.0187836,21.06128555);(171.0293483,22.25300904);(300.9984421,1.384355535);(303.0140922,2.895009999);(305.0297422,2.930118964);(307.0453923,0.9585958333);(321.0246569,3.462743552);(323.0403069,1.155348543);(333.0246569,0.6784305211);(445.0407009,0.7610181574);(447.0563509,3.149243262);(449.072001,0.672823218);(597.0516595,0.8651866838);(599.0673095,1.669056233);(601.0829596,0.8479384122);(609.015274,0.680747499);(613.0465741,1.332348279);(615.0622241,4.017453125);(617.0778742,2.955036954);(619.0935243,1.440396756);(631.0571388,0.7224637419);(633.0727888,1.743162205);(781.0524473,0.6984565131);(783.0680974,3.784788223);(785.0837474,0.7672665321);(801.0786621,0.6247486478);(907.0841414,0.6620147384);(935.079056,2.657780654);(935.079056,3.237810901);(953.0896207,6.610176266) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (125.023869,8.727432744);(127.0395191,1.276773205);(153.0187836,34.7973065);(169.0136983,0.8772564533);(171.0293483,14.08831539);(247.0242629,2.398879417);(249.039913,2.835688252);(251.0555631,0.5577694702);(265.0348276,2.553251921);(267.0504777,0.5577694702);(275.0191776,1.331505816);(293.0297422,1.471176842);(303.0140922,0.520656097);(305.0297422,2.189794927);(307.0453923,1.430353056);(321.0246569,0.9250979415);(337.0195715,0.7022370808);(431.0614363,0.5226534756);(753.0575327,0.6695822719);(755.0731828,0.557523828);(765.0575327,1.83249672);(765.0575327,0.7154186371);(783.0680974,4.676334206);(801.0786621,0.6286717801);(801.0786621,1.684203788);(909.0997914,0.573508312);(923.079056,0.7452681315);(923.079056,1.975544171);(935.079056,4.253289395);(935.079056,2.532429375);(953.0896207,1.391811321) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (125.023869,1.681546072);(137.023869,1.792750086);(153.0187836,8.472138608);(171.0293483,4.97253038);(245.0086129,2.753614464);(247.0242629,1.795147024);(263.0555631,1.400171319);(265.0348276,1.002092183);(265.0712131,1.290867629);(273.0035275,1.058937304);(275.0191776,7.099385208);(281.0661278,2.552822468);(289.0348276,1.410254062);(293.0297422,3.265704417);(295.0453923,1.252973932);(303.0140922,3.101175804);(305.0297422,4.843285932);(321.0246569,17.84250795);(323.0403069,2.72920075);(337.0195715,3.497742997);(339.0352216,15.37382163);(341.0508716,1.008538163);(343.0665217,1.059744949);(345.0821717,1.059744949);(347.0978218,1.059744949);(349.1134719,1.059744949);(447.0563509,1.411496582);(609.015274,0.9865460174);(615.0622241,0.9533463774);(781.0524473,1.044041407);(785.0837474,1.168381433) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (125.023869,5.501544771);(151.0031336,15.32255954);(166.9980482,0.5483479239);(169.0136983,26.86960372);(291.0140922,0.3114375314);(319.0090068,0.2999431878);(333.0246569,0.4816887183);(387.0352216,0.3942006589);(599.0673095,0.2473366153);(615.0622241,1.501662433);(631.0571388,1.563869106);(647.0520534,0.511982888);(737.0626181,1.033185484);(753.0575327,2.055941955);(755.0731828,0.8934770846);(769.0524473,1.26536197);(781.0524473,4.086665231);(783.0680974,0.355646238);(799.063012,1.25597549);(865.0735767,0.2696187012);(893.0684913,0.8685730542);(893.0684913,0.2899726455);(903.0528412,0.8668229832);(905.0684913,0.2819879646);(905.0684913,0.2749048156);(907.0841414,2.934688436);(907.0841414,3.529569453);(909.0634059,0.4106901687);(933.0634059,0.8300100624);(933.0634059,3.841474118);(951.0739706,21.10125706) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (123.008219,0.8049195869);(125.023869,12.76600672);(151.0031336,6.728709902);(166.9980482,0.7877773056);(169.0136983,26.1969181);(181.0136983,0.7967150067);(195.0293483,0.881216302);(291.0140922,1.333685293);(599.0673095,1.658414785);(613.0465741,0.9041650682);(615.0622241,2.125983793);(631.0571388,1.147278071);(633.0727888,0.794944515);(649.0677035,0.7290307945);(737.0626181,6.614278206);(751.0418826,0.7879171196);(753.0575327,2.119303756);(755.0731828,2.116310394);(779.0367972,1.137434166);(781.0524473,9.584335636);(783.0680974,1.452350814);(799.063012,2.00699051);(893.0684913,1.395643322);(903.0528412,1.037173602);(905.0684913,1.84960796);(905.0684913,0.8165956837);(907.0841414,2.314747138);(907.0841414,0.918069992);(933.0634059,3.134359615);(933.0634059,2.254202485);(951.0739706,2.80491435) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,1.077591536);(44.99765427,2.472127538);(96.99256889,1.297397522);(123.008219,4.73037121);(125.023869,8.569843874);(151.0031336,6.674902353);(166.9980482,3.135410501);(169.0136983,9.662148918);(247.0242629,2.008411541);(249.039913,2.303497335);(263.0191776,7.412743585);(265.0348276,5.228780093);(291.0140922,7.821181827);(293.0297422,1.041387197);(293.0297422,2.055174234);(307.0090068,5.76172706);(309.0246569,3.509250229);(315.0716071,2.357174111);(317.0872571,2.118919303);(319.1029072,2.118919303);(335.0039214,2.598717144);(337.0195715,1.442610225);(407.0614363,1.378825878);(737.0626181,1.423388924);(742.9792824,1.271788704);(747.0105825,1.271788704);(749.0262326,1.271788704);(751.0418826,1.930609378);(755.0731828,3.046223791);(893.0684913,1.4699248);(905.0684913,1.537374477) |
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