precursor

Showing entry for Norbixin

Identification

PhytoHub ID
PHUB000466
Name
Norbixin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
380.484
Monoisotopic Mass
380.198759382
Chemical Formula
C24H28O4
IUPAC Name
(2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioic acid
InChI Key
ZVKOASAVGLETCT-LRRSNBNMSA-N
InChI Identifier
InChI=1S/C24H28O4/c1-19(11-7-13-21(3)15-17-23(25)26)9-5-6-10-20(2)12-8-14-22(4)16-18-24(27)28/h5-18H,1-4H3,(H,25,26)(H,27,28)/b6-5+,11-7+,12-8+,17-15+,18-16+,19-9+,20-10+,21-13-,22-14+
SMILES
C/C(/C=C/C=C(/C)\C=C\C(O)=O)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.09e-03 g/l
LogS (ALOGPS)
-5.26
LogP (ALOGPS)
5.52
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
10
Polar Surface Area
74.6
Refractivity
124.28379999999999
Polarizability
44.69514031544643
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
Not Available
pKa (strongest acidic)
4.465536947078439
Number of Rings
0
Rule of Five
No
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Carotenoids
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Diterpenoids
Direct Parent Name
Acyclic diterpenoids
Alternative Parent Names
["Carbonyl compounds", "Carboxylic acids", "Dicarboxylic acids and derivatives", "Hydrocarbon derivatives", "Long-chain fatty acids", "Methyl-branched fatty acids", "Organic oxides", "Unsaturated fatty acids"]
External Descriptor Annotations
Not Available
Substituent Names
["Acyclic diterpenoid", "Aliphatic acyclic compound", "Branched fatty acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Dicarboxylic acid or derivatives", "Fatty acid", "Fatty acyl", "Hydrocarbon derivative", "Long-chain fatty acid", "Methyl-branched fatty acid", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Unsaturated fatty acid"]

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, Positivesplash10-02ti-0229000000-2322a9bf3685724d41e22017-07-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01q9-0119000000-bdace7c03daee28634a62016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01w0-1469000000-c45390ff8aad7fc072362016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k9b-6981000000-366a0145f78ad333e5ae2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0009000000-51a9f8bda8016a65d1322016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-1009000000-43f52cc2f77325d3b79d2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-07bf-9146000000-3ff70eff236e38ae96082016-08-03View Spectrum

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

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