precursor

Showing entry for Capsorubin

Identification

PhytoHub ID
PHUB000347
Name
Capsorubin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
470-38-2
Average Mass
600.884
Monoisotopic Mass
600.417860283
Chemical Formula
C40H56O4
IUPAC Name
(2E,4E,6E,8E,10E,12E,14E,16E,18E)-1,20-bis[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione
InChI Key
GVOIABOMXKDDGU-YUURSNASSA-N
InChI Identifier
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,39-,40-/m0/s1
SMILES
C\C(\C=C\C=C(/C)\C=C\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)[C@]1(C)C[C@@H](O)CC1(C)C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
7.28e-04 g/l
LogS (ALOGPS)
-5.92
LogP (ALOGPS)
7.43
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
12
Polar Surface Area
74.6
Refractivity
194.97680000000005
Polarizability
74.25156065824004
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.708148423311787
pKa (strongest acidic)
14.906220979846339
Number of Rings
2
Rule of Five
No
Bioavailability
No
Ghose Filter
No
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
Triterpenoids
Direct Parent Name
Triterpenoids
Alternative Parent Names
["Acryloyl compounds", "Cyclic alcohols and derivatives", "Cyclopentanols", "Enones", "Hydrocarbon derivatives", "Ketones", "Organic oxides"]
External Descriptor Annotations
["C40 isoprenoids (tetraterpenes)", "Carotenoids", "carotenone"]
Substituent Names
["Acryloyl-group", "Alcohol", "Aliphatic homomonocyclic compound", "Alpha,beta-unsaturated ketone", "Carbonyl group", "Cyclic alcohol", "Cyclopentanol", "Enone", "Hydrocarbon derivative", "Ketone", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Secondary alcohol", "Triterpenoid"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f89-0212395000-f19755cd410fc84063a32016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02aj-0546961000-158fc904cfdc70c93f7b2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056r-0734910000-c2dc526d491dfb9ce8122016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0100090000-d7846c55efda3484365b2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0300390000-5b288631aba89082ff432016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zir-1700490000-523df8c61745082684d92016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000090000-0614ccc1ed5a985b3ed72021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4m-3001190000-7272b14e26a98f0faec42021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ued-0439510000-df449ad57d4328668ed12021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0zfr-0001191000-ea4bd8dab08f918f4e1c2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fsi-0022960000-bebaaade9e61d02ee2152021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0api-0215900000-2b9e586e8c3f5a30a8042021-09-24View Spectrum

Food Sources

NameGroup
Bell pepper (Capsicum annuum, mild varieties)Vegetables, Fruit vegetables PublicationsShow
PaprikaHerbs and Spices PublicationsShow

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

Back