Crocetin
precursor
Showing entry for Crocetin
Identification
- PhytoHub ID
- PHUB000353
- Name
- Crocetin
- Systematic Name
- 8,8'-Diapocarotene-8,8'-dioic acid
- Synonyms
- alpha-Crocetin
- α-Crocetin
- 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
Structure for Crocetin
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
Taxonomy as Metabolite
- Metabolite Family
- Terpenoid metabolites
- Metabolite Class
- Carotenoid metabolites
- Metabolite Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Crocetin | Terpenoids | Carotenoids | Not Available | Show Food Phytochemical |
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 Phytohub
Food Sources
Food Sources of its Food Phytochemical(s)
Role as Biomarker of intake
No roles as Biomarker of intake found