precursor

Showing entry for Dihydrocapsaicin

Identification

PhytoHub ID
PHUB001445
Name
Dihydrocapsaicin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
307.434
Monoisotopic Mass
307.214743798
Chemical Formula
C18H29NO3
IUPAC Name
N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnonanamide
InChI Key
XJQPQKLURWNAAH-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21)
SMILES
COC1=C(O)C=CC(CNC(=O)CCCCCCC(C)C)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.44e-02 g/l
LogS (ALOGPS)
-4.33
LogP (ALOGPS)
4.56
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
10
Polar Surface Area
58.56
Refractivity
89.2008
Polarizability
36.54705180199188
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-1.419850315871417
pKa (strongest acidic)
9.928691783033129
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Miscellaneous polyphenols
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Phenols
Super-class
Benzenoids
Sub-class
Methoxyphenols
Direct Parent Name
Methoxyphenols
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Carboximidic acids", "Hydrocarbon derivatives", "Methoxybenzenes", "Organonitrogen compounds", "Organopnictogen compounds", "Phenoxy compounds", "Propargyl-type 1,3-dipolar organic compounds"]
External Descriptor Annotations
["Capsaicinoids and derivatives", "N-acyl amines", "an alkaloid", "capsaicinoid"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Carboximidic acid", "Carboximidic acid derivative", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic 1,3-dipolar compound", "Organic nitrogen compound", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Phenol ether", "Phenoxy compound", "Propargyl-type 1,3-dipolar organic compound"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9740000000-b2eb8f7656281d7d739b2017-07-27View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-01ox-9435000000-166a1615c9c7debf8fa62017-10-06View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-00di-3900100000-8f8a87e8debee126c12c2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-00di-0900000000-4bf71c20819da305ce702017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-00di-0900000000-a53f7cfa19d20f2105df2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-00di-0900000000-c74b426a1681b495fc332017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-00di-0900000000-63e5d3c7e068d47201042017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-00di-0900000000-b598b9d57b30dd108b5a2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-00di-0900000000-ecfc83244dd3376f1dc22017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-000i-0920000000-dd441af4b60bf0f654e52017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-000i-0920000000-f9315d39cf7d630a0a412017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-000i-0900000000-4daa3f6ecd5e6c49d89a2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-000i-0900000000-fd7dab103a28c7b4cd092017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-000i-0900000000-fe825b62fd7353a507622017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0079-0900000000-e9d6137ffa4c454a8d592017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-000i-0900000000-9ef8e6281ac1b6fd20962017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-000i-0900000000-91e3f4f1c04e0772032d2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-000i-0900000000-3b7d7910c5a1504b80502017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-000i-0900000000-bdb490ed777f216f71d02017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-000i-0900000000-a00fce3e02396fdc17f02017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-000i-0910000000-c6908fb6b7708aae4a182017-09-14View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0912000000-cf4ec19a423958fe8e9f2016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0900000000-c3c2399bfb13271785962016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052r-4900000000-2fd58142b38c01ad2de22016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0419000000-9533cc5af6d3e015e1222016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ab9-0922000000-b9327ebe541844193dcf2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-6900000000-0173e704c2d335e9b9da2016-08-03View Spectrum

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

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