precursor

Showing entry for Crocetin

Identification

PhytoHub ID
PHUB000353
Name
Crocetin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
27876-94-4
Average Mass
328.408
Monoisotopic Mass
328.167459253
Chemical Formula
C20H24O4
IUPAC Name
(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid
InChI Key
PANKHBYNKQNAHN-MQQNZMFNSA-N
InChI Identifier
InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+
SMILES
C\C(\C=C\C=C(/C)C(O)=O)=C/C=C/C=C(\C)/C=C/C=C(\C)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.58e-03 g/l
LogS (ALOGPS)
-4.77
LogP (ALOGPS)
4.54
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
8
Polar Surface Area
74.6
Refractivity
103.7968
Polarizability
38.050432701491324
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
Not Available
pKa (strongest acidic)
4.405565118834184
Number of Rings
0
Rule of Five
Yes
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
["Acyclic diterpenoids", "carotenoic acid", "dicarboxylic acid", "diterpenoid"]
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, Positivesplash10-01q9-1396000000-a3cb94ce1906c1728f9d2017-07-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1269000000-a5f4c71b1f097c515bf62017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06wi-1491000000-dfa6d1f238a089f618452017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-4960000000-8dce595ac552080d21142017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0019000000-7d304f4a25f2ebd692a32017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0059-1096000000-5ddd6e45dc256767c8002017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ku-5090000000-37c8b704ca3c17464f852017-06-28View Spectrum

Food Sources

NameGroup
SaffronHerbs 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

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