Olive oil (CED0001080)

Record Information
Version1.0
Creation Date2016-05-19 04:44:14 UTC
Update Date2026-04-16 21:20:04 UTC
Accession NumberCHEM015134
Identification
Common NameOlive oil
ClassSmall Molecule
Description
Olive oil (C30H50) is a compound with an average molecular weight of 410.73 g/mol. Olive oil belongs to the triterpenoids, a subclass of prenol lipids within the organic compounds. It is found in five recorded sources, including food contact materials and electrical and electronic equipment such as amplifiers, antennas, communication cables or conductors, and cores yokes or armatures. Recorded exposure routes for this substance include oral, inhalation, and touch. In industrial applications, olive oil is used as an emulsifier, viscosity modifier, abrasive, humectant, deodorizer, fragrance, solvent, and processing aid not otherwise specified. It also serves as a flavouring, nutrient, and additive (PMC6439483). Additionally, it functions as an antioxidant in both biological and industrial contexts (PMC11990619, PMC12041594, PMC6439483). It is further utilized industrially as a softener and conditioner. Regarding health effects, olive oil is used as a treatment for atopic dermatitis, psoriasis, and acne (PMC6439483). It is noted to have therapeutic effects on acne, psoriasis, cancer, and breast cancer (PMC6439483), although it is also associated with cancer (PMC6439483).
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(all-e)-2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaeneChEBI
SpinaceneChEBI
SupraeneChEBI
(e,e,e,e)-SqualeneHMDB
all-trans-SqualeneHMDB
trans-SqualeneHMDB
SqualeneHMDB
Chemical FormulaC30H50
Average Molecular Mass410.730 g/mol
Monoisotopic Mass410.391 g/mol
CAS Registry Number8001-25-0
IUPAC Name(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
Traditional Namesqualene
SMILES[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H]
InChI IdentifierInChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+
InChI KeyYYGNTYWPHWGJRM-AAJYLUCBSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Branched unsaturated hydrocarbon
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Acyclic olefin
  • Hydrocarbon
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological Roles
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0005 g/LALOGPS
logP8.64ALOGPS
logP10.42ChemAxon
logS-5.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity144.62 m³·mol⁻¹ChemAxon
Polarizability56.17 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrumsplash10-001i-9600000000-280b7ccaed0215f0937cNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-015i-9500000000-63fc959bf17e2f6e0381Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-05dv-4879000000-3cfdaa630f73c021be06Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-047r-1944600000-5faa7a5eb4804dfad261Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-4867900000-dcd3ba4f6ee550dc565bNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-2944400000-8be7743f6b07ba138c24Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03dj-2920300000-04f33a28f9d38283345eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0323900000-9162860711ec9f8266feNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-02fx-2984100000-742302f14e45ce03bfddNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014l-6495000000-83c6df474790679c40e3Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0000900000-4905353fab78414bcab2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0000900000-e7195906634d18bf31ddNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-1869100000-2d7d4eb74fe0c5856cbfNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-2844900000-f00046ef895fbe9888a3Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-05mk-4928000000-3dfbc6d8fc1271828c3bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a5j-4932000000-6f14fcc4a6e8029a1652Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0000900000-45d1d2cb6b79e3bc92aeNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0102900000-49aa25403f6062cc3520Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-002o-1239000000-809fbf3fc0f0117fe5d1Not AvailableView Spectrum
MSMS Spectrumsplash10-0159-9610000000-aaf0145da95343082ae1Not AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity ValuesNot Available
Health Effects
Health EffectRelationshipDirectionReference
cancerhas_therapeutic_effect_onNot AvailablePMC6439483
cancerassociated_withNot AvailablePMC6439483
breast cancerhas_therapeutic_effect_onNot AvailablePMC6439483
psoriasisis_treatment_forNot AvailablePMC6439483
psoriasishas_therapeutic_effect_onNot AvailablePMC6439483
Acnehas_therapeutic_effect_onNot AvailablePMC6439483
Acneis_treatment_forNot AvailablePMC6439483
atopic dermatitisis_treatment_forNot AvailablePMC6439483
seborrheic dermatitisis_treatment_forNot AvailablePMC6439483
Exposure Sources
Source IDSourceSectorReference
494Food contact materialsFood, food processing & cookwareNot Available
505AmplifiersElectrical & Electronic EquipmentNot Available
506AntennasElectrical & Electronic EquipmentNot Available
510Communication Cables Or ConductorsElectrical & Electronic EquipmentNot Available
513Cores Yokes Or ArmaturesElectrical & Electronic EquipmentNot Available
579Manufacture Of Iron Or SteelIndustrial manufacturing & chemical processingNot Available
592Marine Propulsion Or SteeringMarine, shipping & aquacultureNot Available
612Body Washing Or Cleaning ImplementsPersonal care & cosmeticsNot Available
616Face Mask CosmeticsPersonal care & cosmeticsNot Available
652RopesTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureSqualene epoxidaseA7L861Sus scrofaPredicted (SEA)0.0778492
Click to view 3D structureProtein-S-isoprenylcysteine O-methyltransferaseP32584Saccharomyces cerevisiae S288cPredicted (SEA)0.0778492
Click to view 3D structureProtein-S-isoprenylcysteine O-methyltransferaseQ9WVM4Rattus norvegicusPredicted (SEA)0.0778492
Click to view 3D structureSqualene synthase ERG9P29704Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)Predicted (SEA)0.155698
Click to view 3D structureLanosterol synthaseQ04782YeastPredicted (SEA)0.155698
Click to view 3D structureInhibin alpha chainP05111HumansPredicted (SEA)0.389246
Click to view 3D structureTransient receptor potential cation channel subfamily A member 1Q6RI86Rattus norvegicusPredicted (SEA)4.5931
Click to view 3D structureTransient receptor potential cation channel subfamily M member 8Q8R455Rattus norvegicusPredicted (SEA)2.17978
Click to view 3D structureCytochrome P450 2B4P00178Oryctolagus cuniculusPredicted (SEA)1.16774
Lanosterol synthase structureClick to view 3D structureLanosterol synthaseP48449HumansPredicted (SEA)0.934191
Transient receptor potential cation channel subfamily V member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 1Q8NER1HumansPredicted (SEA)75.7473
Click to view 3D structureProtein farnesyltransferase/geranylgeranyltransferase type-1 subunit alphaP29703Saccharomyces cerevisiae S288cPredicted (SEA)0.778492
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)134.056
Click to view 3D structureLanosterol synthaseP48450Rattus norvegicusPredicted (SEA)0.311397
Polyunsaturated fatty acid 5-lipoxygenase structureClick to view 3D structurePolyunsaturated fatty acid 5-lipoxygenaseP09917HumansPredicted (SEA)236.817
Transient receptor potential cation channel subfamily A member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily A member 1O75762HumansPredicted (SEA)37.0562
Click to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)30.7504
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)471.766
Cannabinoid receptor 2 structureClick to view 3D structureCannabinoid receptor 2P34972HumansPredicted (SEA)390.336
Beta-secretase 1 structureClick to view 3D structureBeta-secretase 1P56817HumansPredicted (SEA)390.57
Macrophage scavenger receptor types I and II structureClick to view 3D structureMacrophage scavenger receptor types I and IIP21757HumansPredicted (SEA)0.778492
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)898.769
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)2086.98
Geranylgeranyl pyrophosphate synthase structureClick to view 3D structureGeranylgeranyl pyrophosphate synthaseO95749HumansPredicted (SEA)17.5161
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)1705.91
Concentrations
Not Available
External Links
DrugBank IDDB11460
HMDB IDHMDB0000256
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDC00003755
BiGG IDNot Available
BioCyc IDSQUALENE
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkSqualene
Chemspider ID553635
ChEBI ID15440
PubChem Compound ID638072
Kegg Compound IDC00751
YMDB IDYMDB00769
ECMDB IDM2MDB004538
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Peng, Wanxi; Li, Kaifu. Method of preparation of squalene. Faming Zhuanli Shenqing Gongkai Shuomingshu (2006), 9pp.
2. Peng, Wanxi; Li, Kaifu. Method of preparation of squalene. Faming Zhuanli Shenqing Gongkai Shuomingshu (2006), 9pp.
3. Strauss JS, Stranieri AM, Farrell LN, Downing DT: The effect of marked inhibition of sebum production with 13cis-retinoic acid on skin surface lipid composition. J Invest Dermatol. 1980 Feb;74(2):66-7.
4. Grimes DS, Hindle E, Dyer T: Sunlight, cholesterol and coronary heart disease. QJM. 1996 Aug;89(8):579-89.
5. Relas H, Gylling H, Miettinen TA: Dietary squalene increases cholesterol synthesis measured with serum non-cholesterol sterols after a single oral dose in humans. Atherosclerosis. 2000 Oct;152(2):377-83.
6. Nikkila K, Hockerstedt K, Miettinen TA: Serum and hepatic cholestanol, squalene and noncholesterol sterols in man: a study on liver transplantation. Hepatology. 1992 May;15(5):863-70.
7. Gylling H, Relas H, Miettinen HE, Radhakrishnan R, Miettinen TA: Delayed postprandial retinyl palmitate and squalene removal in a patient heterozygous for apolipoprotein A-IFIN mutation (Leu 159-->Arg) and low HDL cholesterol level without coronary artery disease. Atherosclerosis. 1996 Dec 20;127(2):239-43.
8. Rajaratnam RA, Gylling H, Miettinen TA: Independent association of serum squalene and noncholesterol sterols with coronary artery disease in postmenopausal women. J Am Coll Cardiol. 2000 Apr;35(5):1185-91.
9. Rajaratnam RA, Gylling H, Miettinen TA: Serum squalene in postmenopausal women without and with coronary artery disease. Atherosclerosis. 1999 Sep;146(1):61-4.
10. Thiele JJ, Weber SU, Packer L: Sebaceous gland secretion is a major physiologic route of vitamin E delivery to skin. J Invest Dermatol. 1999 Dec;113(6):1006-10.
11. Relas H, Gylling H, Miettinen TA: Effect of stanol ester on postabsorptive squalene and retinyl palmitate. Metabolism. 2000 Apr;49(4):473-8.
12. Gylling H, Vuoristo M, Farkkila M, Miettinen TA: The metabolism of cholestanol in primary biliary cirrhosis. J Hepatol. 1996 Apr;24(4):444-51.
13. Chiba K, Yoshizawa K, Makino I, Kawakami K, Onoue M: Changes in the levels of glutathione after cellular and cutaneous damage induced by squalene monohydroperoxide. J Biochem Mol Toxicol. 2001;15(3):150-8.
14. Nosaka Y, Yamanishi Y, Hirayama C: Biliary squalene levels in hepatobiliary disease. Gastroenterol Jpn. 1985 Aug;20(4):338-43.
15. Kohno Y, Egawa Y, Itoh S, Nagaoka S, Takahashi M, Mukai K: Kinetic study of quenching reaction of singlet oxygen and scavenging reaction of free radical by squalene in n-butanol. Biochim Biophys Acta. 1995 Apr 28;1256(1):52-6.
16. https://www.ncbi.nlm.nih.gov/pubmed/?term=16341241
17. https://www.ncbi.nlm.nih.gov/pubmed/?term=24362891