Identification

PhytoHub ID
PHUB000042
Name
Geranial
Systematic Name
Not Available
Synonyms
  • Citral A
  • Citral-trans
CAS Number
Not Available
Average Mass
152.237
Monoisotopic Mass
152.120115135
Chemical Formula
C10H16O
IUPAC Name
α-citral
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

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 Precursor

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

Record IDSourceDescriptionView
JP000122MassBankEI-B Spectrum - -, [M]+*View Spectra
JP000123MassBankEI-B Spectrum - -, [M]+*View Spectra
JP000133MassBankEI-B Spectrum - -, [M]+*View Spectra
JP005516MassBankEI-B Spectrum - -, [M]+*View Spectra
JP005517MassBankEI-B Spectrum - -, [M]+*View Spectra
JP005732MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006591MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006607MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006682MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007544MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007545MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007631MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007632MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007723MassBankEI-B Spectrum - -, [M]+*View Spectra
JP008696MassBankEI-B Spectrum - -, [M]+*View Spectra
JP008697MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

NameGroup
GingerHerbs and SpicesShow
GrapeFruit, Berries PublicationsShow
Grape wineBeverages, Alcoholic PublicationsShow
LemonFruit, Citrus PublicationsShow
Sweet orangeFruit, Citrus PublicationsShow

Food Sources of its Precursor(s)

No food source information available of its precursor(s)

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No inter-individual variations available

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