Cucurbitine
precursor
Showing entry for Cucurbitine
Identification
- PhytoHub ID
- PHUB000839
- Name
- Cucurbitine
- Systematic Name
- Not Available
- Synonyms
- 3-Amino-beta-proline
- CAS Number
- Not Available
- Average Mass
- 130.147
- Monoisotopic Mass
- 130.07422757
- Chemical Formula
- C5H10N2O2
- IUPAC Name
- (3R)-3-aminopyrrolidine-3-carboxylic acid
- InChI Key
- DWAKXSZUASEUHH-RXMQYKEDSA-N
- InChI Identifier
InChI=1S/C5H10N2O2/c6-5(4(8)9)1-2-7-3-5/h7H,1-3,6H2,(H,8,9)/t5-/m1/s1
- SMILES
N[C@@]1(CCNC1)C(O)=O
- Structure
Structure for Cucurbitine
Calculated Properties
- Solubility (ALOGPS)
- 2.62e+02 g/l
- LogS (ALOGPS)
- 0.30
- LogP (ALOGPS)
- -3.19
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 1
- Polar Surface Area
- 75.35
- Refractivity
- 31.3342
- Polarizability
- 12.653239505926592
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- 10.675745589337183
- pKa (strongest acidic)
- 1.693626764089385
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 3954
- PubChem
- 442634
- Chemistry Dashboard
- DTXSID20218286
- MetaboLights
- MTBLC3954
- PeakForestCompound
- 000639
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Alkaloids
- Sub-class
- Pyrrolidine and piperidine alkaloids
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Carboxylic acids and derivatives
- Super-class
- Organic acids and derivatives
- Sub-class
- Amino acids, peptides, and analogues
- Direct Parent Name
- L-alpha-amino acids
- Alternative Parent Names
- ["Amino acids", "Azacyclic compounds", "Carbonyl compounds", "Carboxylic acids", "D-alpha-amino acids", "Dialkylamines", "Hydrocarbon derivatives", "Monoalkylamines", "Monocarboxylic acids and derivatives", "Organic oxides", "Organopnictogen compounds", "Pyrrolidine carboxylic acids"]
- External Descriptor Annotations
- ["non-proteinogenic alpha-amino acid"]
- Substituent Names
- ["Aliphatic heteromonocyclic compound", "Amine", "Amino acid", "Azacycle", "Carbonyl group", "Carboxylic acid", "D-alpha-amino acid", "Hydrocarbon derivative", "L-alpha-amino acid", "Monocarboxylic acid or derivatives", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Primary aliphatic amine", "Primary amine", "Pyrrolidine", "Pyrrolidine carboxylic acid", "Pyrrolidine carboxylic acid or derivatives", "Secondary aliphatic amine", "Secondary amine"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (25.00727602,1.222751293);(26.00252462,1.421464001);(27.02292522,4.368929262);(28.01817382,5.5982753);(28.03074982,2.569764955);(29.02599842,2.742889116);(29.03857442,1.389524831);(30.03382302,1.989186556);(32.04947222,0.9628469003);(40.01817382,1.883332319);(41.02599842,3.412811963);(42.03382302,16.14992595);(43.04164762,7.419243494);(44.04947222,4.191768535);(44.99710422,1.81917741);(54.03382302,1.882641567);(56.04947222,6.381029186);(57.04472082,1.716835819);(57.05729682,1.256909704);(58.06512142,1.720370047);(68.04947222,1.479214772);(82.05254542,0.9260522603);(83.06037002,2.272511179);(84.06819462,3.57159291);(85.07601922,11.44927252);(86.08384382,2.345065265);(112.0631087,1.356391868);(113.0709333,1.31823698);(114.0549496,2.157566019);(115.0501982,1.091573301);(130.073672,1.932844717) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (27.0234751,0.0117961566);(29.03912516,0.0058759375);(30.03437413,0.004963557);(42.03437413,0.0586411713);(44.05002419,0.0342970468);(54.03437413,0.0641394816);(56.05002419,0.2383880216);(58.06567426,0.3841707462);(60.08132432,0.1558528683);(66.03437413,0.1905567682);(68.05002419,4.209119026);(69.04527316,0.0111051752);(70.06567426,0.9203194547);(71.01330434,0.0054676384);(72.04493881,0.0050389589);(81.04527316,0.0059732122);(83.06092322,1.598946193);(84.04493881,0.0033834145);(85.07657329,38.5682322);(87.04460446,0.0100936322);(87.09222335,1.931442111);(88.03985343,0.1122804637);(90.0555035,0.0184080346);(96.04493881,1.004861431);(97.0289544,0.2457014783);(102.0555035,0.0741777233);(104.0711536,0.1148544709);(113.0714879,4.203274626);(114.0555035,7.741578832);(115.0507525,0.0095864245);(131.0820526,38.05747375) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (27.0234751,0.1435212133);(29.03912516,0.0078056356);(30.03437413,0.0261312134);(42.03437413,0.3790796127);(44.05002419,2.117272465);(52.01872406,0.0365993066);(54.03437413,0.3642909287);(56.05002419,1.756846983);(58.06567426,3.796259707);(60.08132432,0.2585345457);(66.03437413,0.3931128771);(68.05002419,13.62285696);(69.04527316,0.4750787036);(70.06567426,2.647252555);(71.06092322,0.1407956105);(72.04493881,0.0079488036);(81.04527316,0.6225378208);(83.06092322,1.335522071);(84.04493881,0.1178101199);(85.07657329,46.48099935);(86.06058888,0.2311050744);(87.09222335,6.024196184);(88.03985343,0.0500780971);(96.04493881,1.769672336);(97.0289544,0.1116720144);(102.0555035,0.1577877101);(104.0711536,0.1973430444);(113.0714879,5.972566548);(114.0555035,3.88922925);(115.0507525,0.0207876879);(131.0820526,6.845305578) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,1.619245745);(29.03912516,0.7358922862);(30.03437413,0.5802634742);(42.03437413,10.83113426);(44.05002419,6.355064122);(46.06567426,0.9535059887);(54.03437413,0.8460151205);(56.05002419,3.978967866);(58.06567426,13.30585465);(60.08132432,1.709340529);(66.03437413,1.993823648);(68.05002419,23.00703093);(69.04527316,0.5041965376);(70.06567426,9.123059584);(71.01330434,0.2986061112);(71.06092322,0.0960227317);(72.04493881,0.7389423567);(73.0289544,0.3303210593);(81.04527316,0.1360761578);(83.06092322,2.911310364);(85.07657329,12.33110749);(87.04460446,0.520911917);(87.09222335,2.35566871);(88.03985343,0.6998963196);(90.0555035,0.3640087239);(96.04493881,0.3901024269);(97.0289544,0.1510882581);(104.0711536,0.586750535);(113.0714879,0.8798496203);(114.0555035,1.220561326);(131.0820526,0.445381157) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (15.0234751,0.0139796696);(16.01872406,0.0184117335);(28.01872406,0.0086258339);(30.03437413,0.0098912838);(40.01872406,0.3144797463);(42.03437413,0.6769032065);(44.99765427,0.0213862222);(52.01872406,0.11067917);(54.03437413,0.1464476919);(56.05002419,0.6918924755);(58.06567426,0.4520415458);(66.03437413,0.0858702027);(68.05002419,1.952475135);(68.99765427,0.024989514);(69.04527316,0.0448041968);(69.99290324,0.0543782074);(72.0085533,0.3985095486);(81.04527316,0.0335890668);(83.06092322,1.585650213);(85.07657329,19.24805296);(86.02420337,3.744583237);(94.02928875,0.0049677787);(98.02420337,0.0084291068);(99.01945234,0.0045414935);(100.0398534,0.0899720107);(101.0351024,0.0317032772);(102.0555035,0.313852806);(111.0558378,0.9894916833);(112.0398534,2.533563519);(113.0351024,0.062337723);(129.0664025,66.32349974) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.3596406479);(16.01872406,0.1076979813);(40.01872406,0.360869684);(42.03437413,1.92580685);(44.05002419,0.044964072);(44.99765427,0.1309714495);(52.01872406,0.0880637876);(54.03437413,0.9382944351);(56.05002419,4.232816969);(58.06567426,5.767953673);(66.03437413,0.3550100423);(68.05002419,4.19674275);(68.99765427,0.0953355737);(69.04527316,0.1712372788);(72.0085533,0.123755839);(74.02420337,0.0793483372);(81.04527316,0.3769389709);(82.02928875,0.1462795009);(83.01330434,0.7529974893);(83.06092322,3.561679055);(84.04493881,0.5975012021);(85.0289544,0.247084403);(85.07657329,26.96041454);(86.02420337,2.644209344);(98.02420337,0.4939859908);(100.0398534,9.201602522);(102.0555035,1.417307311);(111.0558378,0.9312125961);(112.0398534,3.224496051);(113.0351024,0.9692504724);(129.0664025,29.49653118) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (15.0234751,1.971230822);(16.01872406,0.1396090299);(26.003074,2.00168604);(28.01872406,0.3619146905);(30.03437413,0.137703669);(40.01872406,1.842362668);(42.03437413,45.36513877);(44.05002419,0.5503888173);(44.99765427,0.7365848594);(52.01872406,0.222820431);(54.03437413,3.80881253);(56.05002419,7.096241214);(58.06567426,5.134133146);(64.01872406,0.1148907103);(66.03437413,0.6678145104);(67.0296231,2.139421802);(68.05002419,4.419101064);(68.99765427,0.1964223781);(69.04527316,10.51536876);(69.99290324,0.2708263102);(72.0085533,0.5558821905);(81.04527316,0.7945753074);(83.06092322,1.103238159);(85.07657329,5.007302459);(86.02420337,1.970842558);(97.00380227,0.1936812367);(99.01945234,0.1425336114);(101.0351024,0.2678650534);(112.0398534,0.2589009018);(113.0351024,1.812891444);(129.0664025,0.1998148615) |
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