Geranic acid (trans-)
precursor
Showing entry for Geranic acid (trans-)
Identification
- PhytoHub ID
- PHUB000043
- Name
- Geranic acid (trans-)
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 168.236
- Monoisotopic Mass
- 168.115029755
- Chemical Formula
- C10H16O2
- IUPAC Name
- (2E)-3,7-dimethylocta-2,6-dienoic acid
- InChI Key
- ZHYZQXUYZJNEHD-VQHVLOKHSA-N
- InChI Identifier
InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7+
- SMILES
CC(C)=CCC\C(C)=C\C(O)=O
- Structure
Structure for Geranic acid (trans-)
Calculated Properties
- Solubility (ALOGPS)
- 1.22e+00 g/l
- LogS (ALOGPS)
- -2.14
- LogP (ALOGPS)
- 2.72
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 4
- Polar Surface Area
- 37.3
- Refractivity
- 51.049499999999995
- Polarizability
- 19.52926424521865
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- 5.057430681599353
- Number of Rings
- 0
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- ChEBI
- 67264
- PubChem
- 5275520
- Chemistry Dashboard
- DTXSID10109997
- MetaboLights
- MTBLC67264
- FooDB (Compounds)
- FDB021853
- PeakForestCompound
- 000038
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Monoterpenoids
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Monoterpenoids
- Direct Parent Name
- Acyclic monoterpenoids
- Alternative Parent Names
- ["Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Medium-chain fatty acids", "Methyl-branched fatty acids", "Monocarboxylic acids and derivatives", "Organic oxides", "Unsaturated fatty acids"]
- External Descriptor Annotations
- ["Unsaturated fatty acids", "alpha,beta-unsaturated monocarboxylic acid", "methyl-branched fatty acid", "monoterpenoid", "polyunsaturated fatty acid"]
- Substituent Names
- ["Acyclic monoterpenoid", "Aliphatic acyclic compound", "Branched fatty acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Fatty acid", "Fatty acyl", "Hydrocarbon derivative", "Medium-chain fatty acid", "Methyl-branched fatty acid", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Unsaturated fatty acid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (39.02292522,3.394214873);(41.03857442,9.891518629);(43.05422362,3.162332535);(44.99710422,3.59161997);(55.05422362,4.131241329);(56.06204822,1.168252516);(57.06987282,1.197467325);(59.01275342,1.766676463);(67.05422362,8.288949534);(69.06987282,11.16421789);(81.06987282,2.504454393);(83.01275342,2.068479275);(83.08552202,2.218231178);(84.02057802,1.317299799);(85.02840262,2.918852689);(86.03622722,1.505951022);(98.03622722,1.374358074);(99.04405182,8.6788845);(107.085522,2.342643002);(109.1011712,6.775304063);(121.1011712,1.383407824);(122.1089958,2.218120244);(123.1168204,2.253439652);(124.124645,1.707186768);(125.059701,1.255452588);(150.1039099,1.226446244);(151.1117345,2.700999744);(152.0831748,1.745845111);(153.0909994,2.947218288);(167.1066486,1.294461881);(168.1144732,1.806472593) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (41.03912516,0.3778333427);(43.05477522,0.4513841274);(57.07042529,0.5096831705);(61.0289544,0.2714476828);(65.03912516,0.3716661853);(67.01838972,0.2923968384);(67.05477522,1.309013184);(69.07042529,1.563719538);(81.07042529,0.8681228318);(83.04968984,0.2625136538);(83.08607535,0.9436575028);(85.0289544,0.494580284);(85.10172542,0.3390896181);(95.04968984,0.3429975696);(107.0496898,1.102992154);(107.0860754,7.281466983);(109.0653399,0.8867500007);(109.1017254,10.27298015);(111.08099,0.7137569899);(113.0602545,0.6831823353);(121.1017254,0.985824759);(123.1173755,12.12102943);(125.0602545,2.290869024);(125.1330255,1.342030943);(127.0759046,2.340561604);(129.0915547,0.5093111365);(133.1017254,2.979220095);(135.08099,0.2643762459);(151.1122901,20.03159917);(153.0915547,0.2763461262);(169.1228548,27.51959732) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,2.073988921);(43.05477522,0.5000258066);(51.0234751,0.887904041);(53.03912516,0.6476750608);(57.07042529,1.610701499);(65.03912516,1.253136132);(67.01838972,0.4043459234);(67.05477522,6.308288683);(69.07042529,4.056029341);(81.07042529,2.394443992);(83.04968984,0.4580819236);(83.08607535,1.769641727);(85.0289544,0.4493938247);(85.10172542,0.3136742336);(91.05477522,3.996881476);(93.07042529,1.103659248);(95.04968984,0.5195470554);(107.0860754,15.82964399);(109.1017254,21.31201421);(111.0446045,0.2775530309);(111.08099,0.4342340764);(113.0602545,0.8430135066);(121.1017254,0.9448210031);(123.1173755,19.84835244);(125.0602545,0.4807859092);(125.1330255,2.031728985);(129.0915547,0.359253789);(133.1017254,1.382310008);(135.08099,0.2797657622);(151.1122901,4.268031803);(169.1228548,2.961072591) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,0.469163352);(41.03912516,12.65079265);(43.05477522,1.687319202);(51.0234751,8.73557356);(53.03912516,8.107054118);(57.07042529,4.021537011);(59.08607535,0.5564516982);(65.03912516,2.065171518);(67.01838972,1.570629104);(67.05477522,19.90139143);(69.03403978,0.5735705749);(69.07042529,8.279606195);(81.07042529,3.97302369);(83.04968984,0.4693346907);(83.08607535,1.986864012);(85.0289544,1.114116807);(85.10172542,0.4079354382);(89.06025453,0.2236414872);(91.05477522,2.964595661);(93.03403978,0.3457817288);(93.07042529,3.183320234);(95.04968984,0.3861920829);(105.0704253,0.431672425);(107.0860754,7.219329424);(109.1017254,4.236727605);(111.0446045,0.2375470633);(113.0602545,0.3129548655);(121.1017254,1.167666284);(123.1173755,2.135511956);(125.1330255,0.3438654065);(135.08099,0.2416587239) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.1902085467);(39.0234751,0.0224448473);(41.00273965,0.1408737556);(41.03912516,0.0708584461);(43.01838972,0.0165822134);(43.05477522,0.0144029246);(44.99765427,0.198379508);(55.05477522,0.1055162107);(59.01330434,0.5279346186);(61.0289544,0.3078190803);(65.03912516,0.01101517);(67.05477522,0.0371978635);(81.07042529,0.0920053388);(83.01330434,0.0243467486);(83.08607535,0.0526827998);(85.0289544,0.0842018377);(99.04460446,0.0626472808);(105.0704253,0.0345262985);(107.0860754,0.8793118712);(109.0653399,0.0635558694);(111.0446045,0.02083745);(119.0860754,0.3580122827);(121.1017254,1.09257264);(123.0446045,0.1791111181);(123.1173755,33.11038358);(125.0602545,0.2231086615);(127.0759046,0.24896195);(131.0860754,0.0313826465);(149.09664,3.046794673);(151.0759046,0.1389641969);(167.1072047,58.61335957) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00273965,0.2984600354);(39.0234751,0.1761809297);(41.00273965,0.6565977302);(41.03912516,0.2420738773);(43.01838972,0.1484154421);(43.05477522,0.1045744083);(44.99765427,1.447993331);(55.05477522,0.5293751853);(59.01330434,2.480236338);(61.0289544,0.4998392004);(67.05477522,0.2871379402);(79.05477522,0.0838361171);(81.07042529,0.5645459925);(83.01330434,0.0983938323);(83.08607535,0.229075409);(85.0289544,0.1705925664);(99.04460446,0.2453078034);(105.0704253,0.0842132155);(107.0860754,0.949031779);(109.0653399,0.3704969516);(111.0446045,0.1063175138);(119.0860754,0.9887344265);(121.1017254,2.688425774);(123.0446045,0.420111944);(123.1173755,39.46329258);(125.0602545,1.079393874);(127.0759046,0.9155944033);(131.0860754,0.2894060863);(149.09664,5.245310779);(151.0759046,0.2980881596);(167.1072047,38.83894637) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (39.0234751,1.100963519);(41.00273965,7.205753948);(41.03912516,1.263906356);(43.01838972,2.341563897);(44.99765427,3.617714372);(55.05477522,6.775206592);(59.01330434,7.032628025);(61.0289544,1.88345907);(65.03912516,1.658738913);(67.05477522,3.319758166);(79.05477522,1.193838496);(81.03403978,1.167606785);(81.07042529,1.744718592);(83.01330434,0.701489664);(83.08607535,1.399488121);(99.04460446,1.023317949);(103.0547752,0.6573608387);(105.0704253,3.951587412);(107.0860754,12.36739918);(109.0289544,0.8587572631);(109.0653399,0.8022396623);(119.0860754,4.44082646);(121.1017254,3.852265936);(123.0446045,0.6135467242);(123.1173755,12.11917776);(125.0602545,0.6364395943);(133.0653399,1.763828588);(135.0446045,1.155370664);(149.09664,6.971865739);(151.0759046,3.330199271);(167.1072047,3.048982443) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Grape | Fruit, Berries | Publications | Show | |
| Grape wine | Beverages, Alcoholic | 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