precursor

Showing entry for Bixin

Identification

PhytoHub ID
PHUB000465
Name
Bixin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
394.511
Monoisotopic Mass
394.214409446
Chemical Formula
C25H30O4
IUPAC Name
(2E,4E,6E,8E,10E,12E,14E,16Z,18E)-20-methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid
InChI Key
RAFGELQLHMBRHD-SLEZCNMESA-N
InChI Identifier
InChI=1S/C25H30O4/c1-20(12-8-14-22(3)16-18-24(26)27)10-6-7-11-21(2)13-9-15-23(4)17-19-25(28)29-5/h6-19H,1-5H3,(H,26,27)/b7-6+,12-8+,13-9+,18-16+,19-17+,20-10+,21-11+,22-14+,23-15-
SMILES
COC(=O)\C=C\C(\C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.44e-03 g/l
LogS (ALOGPS)
-5.44
LogP (ALOGPS)
6.00
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
11
Polar Surface Area
63.6
Refractivity
129.0529
Polarizability
47.09804714778274
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-6.799704490921008
pKa (strongest acidic)
4.766566942743599
Number of Rings
0
Rule of Five
No
Bioavailability
No
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", "Enoate esters", "Fatty acid esters", "Hydrocarbon derivatives", "Long-chain fatty acids", "Methyl esters", "Methyl-branched fatty acids", "Organic oxides", "Unsaturated fatty acids"]
External Descriptor Annotations
["C40 isoprenoids (tetraterpenes)", "carotenoic acid", "dicarboxylic acid monoester", "methyl ester"]
Substituent Names
["Acyclic diterpenoid", "Aliphatic acyclic compound", "Alpha,beta-unsaturated carboxylic ester", "Branched fatty acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Carboxylic acid ester", "Dicarboxylic acid or derivatives", "Enoate ester", "Fatty acid ester", "Fatty acyl", "Hydrocarbon derivative", "Long-chain fatty acid", "Methyl ester", "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, Positivesplash10-004i-0329000000-4df19b811a15fe42f2482017-09-01View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0udi-4114900000-ee8fbc6ef75ce2439c912017-10-06View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0109000000-5c422928e89256a05ae42016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014s-0669000000-5e07666a82b6b7454eed2016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0r01-5951000000-6325f3b9011cd6981db42016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0009000000-c4ce0b9da065aa5ffc362016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ox-1009000000-52d5a9deb379ba21cb8c2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9018000000-74943b731b94855147812016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-02i2-0069000000-0e02593a769ab2fae3a92021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08gr-2096000000-2feaaace65be9aa5c43b2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pc0-3691000000-98c1007a360d276c80e22021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00ke-0029000000-9d444e971722024126502021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ab9-6059000000-c32a898c36431399c8672021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0296-2095000000-e2e7d0c73c13e98a85c62021-09-23View 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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