Carpaine
precursor
Showing entry for Carpaine
Identification
- PhytoHub ID
- PHUB000838
- Name
- Carpaine
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 478.718
- Monoisotopic Mass
- 478.377058098
- Chemical Formula
- C28H50N2O4
- IUPAC Name
- (1S,11R,13S,14S,24R,26S)-13,26-dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.2^{11,14}]triacontane-3,16-dione
- InChI Key
- AMSCMASJCYVAIF-QCVMBYIASA-N
- InChI Identifier
InChI=1S/C28H50N2O4/c1-21-25-19-17-23(29-21)13-9-5-3-8-12-16-28(32)34-26-20-18-24(30-22(26)2)14-10-6-4-7-11-15-27(31)33-25/h21-26,29-30H,3-20H2,1-2H3/t21-,22-,23+,24+,25-,26-/m0/s1
- SMILES
C[C@@H]1N[C@H]2CC[C@@H]1OC(=O)CCCCCCC[C@@H]1CC[C@H](OC(=O)CCCCCCC2)[C@H](C)N1
- Structure
Structure for Carpaine
Calculated Properties
- Solubility (ALOGPS)
- 8.18e-04 g/l
- LogS (ALOGPS)
- -5.77
- LogP (ALOGPS)
- 4.48
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 0
- Polar Surface Area
- 76.66
- Refractivity
- 134.67539999999997
- Polarizability
- 57.22302081152677
- Formal Charge
- 0
- Physiological Charge
- 2
- pKa (strongest basic)
- 9.89867226939918
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 3
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Alkaloids
- Sub-class
- Pyrrolidine and piperidine alkaloids
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Macrolides and analogues
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Not Available
- Direct Parent Name
- Macrolides and analogues
- Alternative Parent Names
- ["Alkaloids and derivatives", "Amino acids and derivatives", "Azacyclic compounds", "Carbonyl compounds", "Carboxylic acid esters", "Dialkylamines", "Dicarboxylic acids and derivatives", "Hydrocarbon derivatives", "Lactones", "Organic oxides", "Organopnictogen compounds", "Oxacyclic compounds", "Piperidines"]
- External Descriptor Annotations
- ["Piperidine alkaloids", "alkaloid", "macrocyclic lactone"]
- Substituent Names
- ["Aliphatic heteropolycyclic compound", "Alkaloid or derivatives", "Amine", "Amino acid or derivatives", "Azacycle", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Dicarboxylic acid or derivatives", "Hydrocarbon derivative", "Lactone", "Macrolide", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Oxacycle", "Piperidine", "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 | (15.02292522,0.428201612);(25.00727602,0.4114595056);(26.00252462,0.8641178548);(27.02292522,2.178943631);(28.01817382,2.62461506);(29.03857442,0.6302675799);(30.03382302,0.5575616196);(31.05422362,0.4156432255);(32.04947222,0.3611541909);(40.01817382,0.9561052657);(42.03382302,4.020224985);(44.04947222,0.8441948741);(46.06512142,0.5589690005);(420.3108142,0.8333212101);(434.3264634,0.5206952629);(447.321712,0.7870989889);(460.3659209,1.196478953);(461.369202,0.3937712631);(461.3737455,1.463551575);(462.3451858,3.083829245);(462.377028,0.4818866695);(463.3484626,0.9806248041);(463.3530104,15.92967483);(464.3562886,5.06785648);(465.3592348,0.9090121086);(476.360835,0.8758958007);(477.3686596,3.939849397);(478.3719431,1.298705625);(478.3764842,34.07720208);(479.3797691,11.2380935);(480.3827407,2.070993804) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (17.03912516,0.0201738929);(19.01838972,0.306242259);(443.3637537,0.3461037552);(445.3430183,0.0221905165);(447.3222829,0.0001238864);(461.3743184,8.093225654);(463.353583,0.1975148473);(479.3848831,91.01442519) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (17.03912516,0.0880627045);(19.01838972,0.2644735402);(443.3637537,0.9871125973);(445.3430183,0.3622440826);(447.3222829,0.0180651545);(461.3743184,15.06329401);(463.353583,1.658314455);(479.3848831,81.55843346) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (17.03912516,0.607870392);(19.01838972,1.257681561);(443.3637537,9.172625501);(445.3430183,8.798785791);(447.3222829,1.3958925);(461.3743184,33.7789477);(463.353583,12.57027275);(479.3848831,32.41792381) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.0784363436);(441.3481037,0.0020079753);(443.3273682,0.0034383686);(445.3066328,0.0015691849);(459.3586684,0.9251040432);(461.3379329,0.7582421491);(477.369233,98.23120194) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00273965,0.2985745183);(441.3481037,0.069846544);(443.3273682,0.4060039142);(445.3066328,0.0312230241);(459.3586684,5.595310873);(461.3379329,3.7518432);(477.369233,89.84719793) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (17.00273965,0.1229712683);(441.3481037,1.714843779);(443.3273682,22.72752506);(445.3066328,17.61380932);(459.3586684,14.58934082);(461.3379329,36.76059441);(477.369233,6.470915347) |
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