precursor

Showing entry for Citral (E)

Identification

PhytoHub ID
PHUB001804
Name
Citral (E)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
152.237
Monoisotopic Mass
152.120115135
Chemical Formula
C10H16O
IUPAC Name
(2E)-3,7-dimethylocta-2,6-dienal
InChI Key
WTEVQBCEXWBHNA-JXMROGBWSA-N
InChI Identifier
InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+
SMILES
CC(C)=CCC\C(C)=C\C=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.00e-01 g/l
LogS (ALOGPS)
-2.58
LogP (ALOGPS)
3.37
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
4
Polar Surface Area
17.07
Refractivity
50.12409999999999
Polarizability
18.57149640932849
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.056096067340819
pKa (strongest acidic)
Not Available
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Monoterpenoids
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Monoterpenoids
Direct Parent Name
Acyclic monoterpenoids
Alternative Parent Names
["Enals", "Hydrocarbon derivatives", "Medium-chain aldehydes", "Organic oxides"]
External Descriptor Annotations
["Acyclic monoterpenoids", "Linear monoterpenes", "enal", "monoterpenoid"]
Substituent Names
["Acyclic monoterpenoid", "Aldehyde", "Aliphatic acyclic compound", "Alpha,beta-unsaturated aldehyde", "Carbonyl group", "Enal", "Hydrocarbon derivative", "Medium-chain aldehyde", "Organic oxide", "Organic oxygen compound", "Organooxygen compound"]

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
GinsengHerbs and Spices PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Citral (E) 8-hydroxy-3,7-dimethyl-2,6-octadienalNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC10H16O2168.115029755
Citral (E) 3,7-dimethyl-2,6-octadienedialNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC10H14O2166.099379691
Citral (E) 3-hydroxy-3,7-dimethyl-6-octenedioic acidNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC10H16O5216.099773615
Citral (E) 3,7-dimethyl-6-octenedioic acidNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC10H16O4200.104858995
Citral (E) 3,8-dihydroxy-3,7-dimethyl-6-octenoic acidNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC10H18O4202.12050906
Citral (E) Geranic acidNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC10H16O2168.115029755

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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