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Showing NP-Card for Citral (NP0137446)

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Record Information
Version2.0
Created at2022-05-30 16:52:43 UTC
Updated at2022-05-30 16:52:43 UTC
NP-MRD IDNP0137446
Secondary Accession NumbersNone
Natural Product Identification
Common NameCitral
DescriptionCis-Citral, also known as citral b or neral, belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Thus, cis-citral is considered to be an isoprenoid lipid molecule. Cis-Citral is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Cis-Citral is a sweet, citral, and lemon tasting compound. Outside of the human body, cis-Citral is found, on average, in the highest concentration within a few different foods, such as gingers, lemon balms, and limes and in a lower concentration in parsley, mandarin orange (clementine, tangerine), and sweet basils. Cis-Citral has also been detected, but not quantified in, several different foods, such as wild celeries, pepper (c. Annuum), salmonberries, swiss chards, and celery stalks. Citral is found in Aframomum angustifolium, Aleuroglyphus ovatus, Aloysia citrodora, Aloysia triphylla, Artemisia arborescens, Artemisia capillaris, Artemisia fragrans, Artemisia tridentata, Aster scaber, Atalantia buxifolia, Baccharis dracunculifolia, Baccharis linearifolia, Backhousia citriodora, Bellis perennis, Boesenbergia rotunda, Bunium persicum, Bupleurum fruticescens, Calyptranthes spruceana, Cannabis sativa, Cinnamomum osmophloeum, Cinnamomum sieboldii, Citrullus lanatus, Citrus aurantium, Citrus junos, Citrus limon, Citrus medica, Citrus paradisi, Citrus reticulata, Citrus sinensis, Citrus unshiu, Citrus wilsonii, Cleistopholis patens, Cymbopogon citratus, Cymbopogon distans, Cymbopogon flexuosus, Cymbopogon martinii, Cymbopogon nardus, Daphne odora, Diplotaenia cachrydifolia, Dracocephalum kotschyi, Dracocephalum moldavica, Elionurus muticus, Elsholtzia blanda, Elsholtzia ciliata, Elsholtzia fruticosa, Helichrysum amorginum, Helichrysum taenari, Hexalobus monopetalus, Humulus lupulus, Lantana camara, Lippia alba, Litchi chinensis, Litsea cubeba, Magnolia salicifolia, Malus domestica, Melissa officinalis, Micromeria biflora, Micromeria sinaica, Micromeria varia, Monarda fistulosa, Myrtus communis, Ocimum basilicum, Ocimum gratissimum, Paeonia lactiflora, Pectis brevipedunculata, Pectis elongata, Pelargonium citronellum, Pieris napi, Pimenta racemosa, Piper fimbriulatum, Pistacia atlantica, Pistacia vera, Plumeria rubra, Polygala senega, Rauvolfia serpentina, Rhodiola rosea, Rosa centifolia, Rosa gallica, Salvia sclarea, Satureja cuneifolia, Solanum tuberosum, Suidasia medanensis, Thymbra capitata, Thymus citriodorus, Thymus longicaulis, Thymus pulegioides, Thymus sipyleus, Vaccinium corymbosum, Xenophyllum poposum, Zanthoxylum chalybeum, Zingiber mioga and Zingiber officinale. Citral was first documented in 2005 (PMID: 15931590). This could make cis-citral a potential biomarker for the consumption of these foods (PMID: 24066512) (PMID: 21809949) (PMID: 23938144) (PMID: 21052946).
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0137446 (Citral)


  Mrv1652303202019022D          

 11 10  0  0  0  0            999 V2000
10006.603710005.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.888210005.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.173410005.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.458710005.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.743710005.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.029010005.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.743710006.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.317210005.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.603710006.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.316710004.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.031310004.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
Download

3D MOL for NP0137446 (Citral)

     RDKit          3D

 27 26  0  0  0  0  0  0  0  0999 V2000
    3.7274   -0.3104   -1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2910   -0.1436   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2100    0.4741    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621   -0.5427   -1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0844   -0.5707   -1.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6507   -0.1486    0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -0.1719    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9032   -1.4286   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8330    0.9242    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909    2.2399    0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1111    3.1955    0.7651 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3730    0.4411   -0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6807   -0.1622   -2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9837   -1.3585   -0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2659    0.6013    1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932    1.5540    0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6019   -0.0263    1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472   -0.9630   -2.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5355    0.0803   -2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3988   -1.6219   -1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2791    0.8134    0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3201   -0.9275    0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2604   -2.3029   -0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5132   -1.2869   -1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6218   -1.6240    0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9475    0.8437    0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2434    2.4221    0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
M  END
Download

3D SDF for NP0137446 (Citral)


  Mrv1652303202019022D          

 11 10  0  0  0  0            999 V2000
10006.603710005.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.888210005.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.173410005.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.458710005.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.743710005.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.029010005.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.743710006.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.317210005.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.603710006.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.316710004.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.031310004.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0137446

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C/C=O

> <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-

> <INCHI_KEY>
WTEVQBCEXWBHNA-YFHOEESVSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.237

> <EXACT_MASS>
152.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.66383348733558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-3,7-dimethylocta-2,6-dienal

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
2.664041581666667

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.056096067340819

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
50.1241

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
neral

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0137446 (Citral)

Download
PDB for NP0137446 (Citral)
HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0    8678.9948677.327   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8677.6588676.558   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8676.3248677.327   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8674.9908676.558   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8673.6558677.327   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8672.3218676.558   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8673.6558678.867   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8680.3258676.558   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8678.9948678.867   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8680.3258675.017   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0    8681.6588674.246   0.000  0.00  0.00           O+0
CONECT    1    2    8    9                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    1   10                                                       
CONECT    9    1                                                            
CONECT   10    8   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

Download
3D PDB for NP0137446 (Citral)
Download
SMILES for NP0137446 (Citral)
CC(C)=CCC\C(C)=C/C=O
Download
INCHI for NP0137446 (Citral)
InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7-
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View in JSmol
Synonyms
ValueSource
Citral bChEBI
LemonalChEBI
NeralKegg
(Z)-CitralHMDB
CitralHMDB
(2Z)-3,7-Dimethyl-2,6-octadien-1-alHMDB
(2Z)-3,7-Dimethyl-2,6-octadienalHMDB
(Z)-3,7-Dimethyl-2,6-octadienalHMDB
(Z)-NeralHMDB
2-cis-3,7-Dimethyl-2,6-octadienalHMDB
3,7-Dimethyl-2,6-octadien-1-alHMDB
3,7-Dimethyl-2,6-octadienalHMDB
beta-CitralHMDB
cis-3,7-Dimethyl-2,6-octadienalHMDB
cis-GeranialHMDB
Β-citralHMDB
cis-CitralChEBI
Chemical FormulaC10H16O
Average Mass152.2370 Da
Monoisotopic Mass152.12012 Da
IUPAC Name(2Z)-3,7-dimethylocta-2,6-dienal
Traditional Nameneral
CAS Registry NumberNot Available
SMILES
CC(C)=CCC\C(C)=C/C=O
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-
InChI KeyWTEVQBCEXWBHNA-YFHOEESVSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Aframomum angustifoliumLOTUS Database
Aleuroglyphus ovatusLOTUS Database
Aloysia citrodoraLOTUS Database
Aloysia triphyllaLOTUS Database
Artemisia arborescensLOTUS Database
Artemisia capillarisLOTUS Database
Artemisia fragransLOTUS Database
Artemisia tridentataLOTUS Database
Aster scaberLOTUS Database
Atalantia buxifoliaLOTUS Database
Baccharis dracunculifoliaLOTUS Database
Baccharis linearifoliaLOTUS Database
Backhousia citriodoraLOTUS Database
Bellis perennisLOTUS Database
Boesenbergia rotundaLOTUS Database
Bunium persicumLOTUS Database
Bupleurum fruticescensLOTUS Database
Calyptranthes spruceanaLOTUS Database
Cannabis sativaLOTUS Database
Cinnamomum osmophloeumLOTUS Database
Cinnamomum sieboldiiLOTUS Database
Citrullus lanatusLOTUS Database
Citrus aurantiumLOTUS Database
Citrus junosLOTUS Database
Citrus limonLOTUS Database
Citrus medicaLOTUS Database
Citrus paradisiLOTUS Database
Citrus reticulataLOTUS Database
Citrus sinensisLOTUS Database
Citrus unshiuLOTUS Database
Citrus wilsoniiLOTUS Database
Cleistopholis patensLOTUS Database
Cymbopogon citratusLOTUS Database
Cymbopogon distansLOTUS Database
Cymbopogon flexuosusLOTUS Database
Cymbopogon martiniiLOTUS Database
Cymbopogon nardusLOTUS Database
Daphne odoraLOTUS Database
Diplotaenia cachrydifoliaLOTUS Database
Dracocephalum kotschyiLOTUS Database
Dracocephalum moldavicaLOTUS Database
Elionurus muticusLOTUS Database
Elsholtzia blandaLOTUS Database
Elsholtzia ciliataLOTUS Database
Elsholtzia fruticosaLOTUS Database
Helichrysum amorginumLOTUS Database
Helichrysum taenariLOTUS Database
Hexalobus monopetalusLOTUS Database
Humulus lupulusLOTUS Database
Lantana camaraLOTUS Database
Lippia albaLOTUS Database
Litchi chinensisLOTUS Database
Litsea cubebaLOTUS Database
Magnolia salicifoliaLOTUS Database
Malus domesticaLOTUS Database
Melissa officinalisLOTUS Database
Micromeria bifloraLOTUS Database
Micromeria sinaicaLOTUS Database
Micromeria variaLOTUS Database
Monarda fistulosaLOTUS Database
Myrtus communisLOTUS Database
Ocimum basilicumLOTUS Database
Ocimum gratissimumLOTUS Database
Paeonia lactifloraLOTUS Database
Pectis brevipedunculataLOTUS Database
Pectis elongataLOTUS Database
Pelargonium citronellumLOTUS Database
Pieris napiLOTUS Database
Pimenta racemosaLOTUS Database
Piper fimbriulatumLOTUS Database
Pistacia atlanticaLOTUS Database
Pistacia veraLOTUS Database
Plumeria rubraLOTUS Database
Polygala senegaLOTUS Database
Rauvolfia serpentinaLOTUS Database
Rhodiola roseaLOTUS Database
Rosa centifoliaLOTUS Database
Rosa gallicaLOTUS Database
Salvia sclareaLOTUS Database
Satureja cuneifoliaLOTUS Database
Solanum tuberosumLOTUS Database
Suidasia medanensisLOTUS Database
Thymbra capitataLOTUS Database
Thymus citriodorusLOTUS Database
Thymus longicaulisLOTUS Database
Thymus pulegioidesLOTUS Database
Thymus sipyleusLOTUS Database
Vaccinium corymbosumLOTUS Database
Xenophyllum poposumLOTUS Database
Zanthoxylum chalybeumLOTUS Database
Zingiber miogaLOTUS Database
Zingiber officinaleLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassMonoterpenoids  
Direct ParentAcyclic monoterpenoids  
Alternative Parents
Substituents
  • Acyclic monoterpenoid
    • 

  • Medium-chain aldehyde
    • 

  • Enal
    • 

  • Alpha,beta-unsaturated aldehyde
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aldehyde
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.37ALOGPS
logP2.66ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.12 m³·mol⁻¹ChemAxon
Polarizability18.66 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0035092  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013575  
KNApSAcK IDC00003036  
Chemspider IDNot Available
KEGG Compound IDC09847  
BioCyc IDCPD-9762  
BiGG IDNot Available
Wikipedia LinkNeral  
METLIN IDNot Available
PubChem Compound643779  
PDB IDNot Available
ChEBI ID29020  
Good Scents IDNot Available
References
General References
  1. Hamdan D, Ashour ML, Mulyaningsih S, El-Shazly A, Wink M: Chemical composition of the essential oils of variegated pink-fleshed lemon (Citrus x limon L. Burm. f.) and their anti-inflammatory and antimicrobial activities. Z Naturforsch C J Biosci. 2013 Jul-Aug;68(7-8):275-84. [PubMed:24066512  ] 
  2. Dudai N, Weinstein Y, Krup M, Rabinski T, Ofir R: Citral is a new inducer of caspase-3 in tumor cell lines. Planta Med. 2005 May;71(5):484-8. doi: 10.1055/s-2005-864146. [PubMed:15931590  ] 
  3. Taherpour AA, Maroofi H, Rafie Z, Larijani K: Chemical composition analysis of the essential oil of Melissa officinalis L. from Kurdistan, Iran by HS/SPME method and calculation of the biophysicochemical coefficients of the components. Nat Prod Res. 2012;26(2):152-60. doi: 10.1080/14786419.2010.534733. Epub 2011 Aug  2. [PubMed:21809949  ] 
  4. Michaelakis A, Vidali VP, Papachristos DP, Pitsinos EN, Koliopoulos G, Couladouros EA, Polissiou MG, Kimbaris AC: Bioefficacy of acyclic monoterpenes and their saturated derivatives against the West Nile vector Culex pipiens. Chemosphere. 2014 Feb;96:74-80. doi: 10.1016/j.chemosphere.2013.07.032. Epub 2013  Aug 12. [PubMed:23938144  ] 
  5. Ortiz MI, Ramirez-Montiel ML, Gonzalez-Garcia MP, Ponce-Monter HA, Castaneda-Hernandez G, Carino-Cortes R: The combination of naproxen and citral reduces nociception and gastric damage in rats. Arch Pharm Res. 2010 Oct;33(10):1691-7. doi: 10.1007/s12272-010-1020-9. Epub 2010  Oct 30. [PubMed:21052946  ]