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

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

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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