MG(16:0/0:0/0:0)



Compound IDCDAMM01380
Common nameMG(16:0/0:0/0:0)
IUPAC name2,3-dihydroxypropyl hexadecanoate
Molecular formulaC19H38O4

Experimental data

Retention time12.71
Adduct[2M+K]+
Actual mz699.524
Theoretical mz699.517
Error10.35
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.482

Identifiers and class information

Inchi keyQHZLMUACJMDIAE-SFHVURJKSA-N
SmilesO=C(OCC(O)CO)CCCCCCCCCCCCCCC
SuperclassLipids and lipid-like molecules
ClassGlycerolipids

Pharmacokinetic properties

Number of descriptor values(#stars)4
Number of non-conjugated amine groups (#amine)0
Number of amidine and guanidine groups (#amidine)0
Number of carboxylic acid groups (#acid)0
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)19
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)330.507
Computed dipole moment(dipole)2.957
Total solvent accessible surface area (SASA)809.993
Hydrophobic component of SASA (FOSA)665.11
Hydrophilic component of SASA (FISA)144.883
Pie component of the SASA (PISA)0
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1376.8
Number of hydrogen bond donors (donorHB)2
Number of hydrogen bond acceptors (accptHB)5.4
Free energy of solvation of dipole (dip^2/V)0.0063524
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0094282
Globularity descriptor (glob)0.73892
Predicted polarizability in cubic angstroms (QPpolrz)36.746
Predicted hexadecane/gas partition coefficient (QPlogPC16)12.874
Predicted octanol/gas partition coefficient (QPlogPoct)16.796
Predicted water/gas partition coefficient (QPlogPw)6.711
Predicted octanol/water partition coefficient (QPlogPo/w)4.463
Predicted aqueous solubility (QPlogS)-5.785
Conformation-independent predicted aqueous solubility (CIQPlogS)-3.742
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.757
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)418.767
Predicted brain/blood partition coefficient (QPlogBB)-2.351
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)193.084
Predicted skin permeability, log Kp (QPlogKp)-2.366
PM3 calculated ionization potential (IP(ev))10.972
PM3 calculated electron affinity (EA(eV))-0.957
Number of likely metabolic reactions (#metab)3
Prediction of binding to human serum albumin (QPlogKhsa)0.403
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)100
Solvent-accessible surface area of fluorine atoms (SAFluorine)0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)0
Van der Waals surface area (PSA)80.712
Number of nitrogen and oxygen atoms (#NandO)4
Number of violations of Lipinski’s rule of five (RuleOfFive)0
Number of violations of Jorgensen’s rule of three (RuleOfThree)1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
Q8IXJ6SIRT2NAD-dependent deacetylase sirtuin 2T83904SwissTargetPrediction
Q4U2R8SLC22A6Solute carrier family 22 member 6 (by homology)T70680SEA
P14555PLA2G2APhospholipase A2 group IIAT19160SEA
P17612PRKACAcAMP-dependent protein kinase alpha-catalytic subunitT12808SwissTargetPrediction and SEA
P34913EPHX2Epoxide hydrataseT35734SEA
P23141CES1Acyl coenzyme A:cholesterol acyltransferaseT76369SEA
O00519FAAHAnandamide amidohydrolaseT11754SwissTargetPrediction and SEA
P18031PTPN1Protein-tyrosine phosphatase 1BT16347SwissTargetPrediction
P30307CDC25CDual specificity phosphatase Cdc25CT40569SwissTargetPrediction
P28845HSD11B111-beta-hydroxysteroid dehydrogenase 1T65200SwissTargetPrediction
P11473VDRVitamin D receptorT34234SwissTargetPrediction
P06746POLBDNA polymerase beta (by homology)T06958SEA
P16662UGT2B7UDP-glucuronosyltransferase 2B7T62815SwissTargetPrediction
P08183ABCB1P-glycoprotein 1T25258SwissTargetPrediction
P41145OPRK1Kappa Opioid receptorT60693SwissTargetPrediction
P49327FASNFatty acid synthaseT16514SwissTargetPrediction
P24723PRKCHProtein kinase C etaT40149SwissTargetPrediction
P04035HMGCRHMG-CoA reductaseT53585SwissTargetPrediction
P20701ITGALIntercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2T35640SwissTargetPrediction
P11388TOP2ADNA topoisomerase II alphaT17048SEA
Q02156PRKCEProtein kinase C epsilonT00895SwissTargetPrediction and SEA
P15692VEGFAVascular endothelial growth factor AT20761SEA
Q05655PRKCDProtein kinase C deltaT44861SwissTargetPrediction
P30307CDC25CDual specificity phosphatase Cdc25CT40569SEA
Q9BPW0PPP5CSerine/threonine-protein phosphataseT04123SwissTargetPrediction
P62136PPP1CASerine/threonine protein phosphatase PP1-alpha catalytic subunitT59845SwissTargetPrediction
O00763ACACBAcetyl-CoA carboxylase 2T08922SwissTargetPrediction
P16109SELPP-selectinT10965SEA
Q13976PRKG1cGMP-dependent protein kinase 1 betaT78543SwissTargetPrediction
Q04759PRKCQProtein kinase C thetaT23995SwissTargetPrediction
P60568IL2Interleukin-2T61698SwissTargetPrediction
P21453S1PR1Sphingosine 1-phosphate receptor Edg-1T13852SwissTargetPrediction
Q16875PFKFB36-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3T23787SwissTargetPrediction
Q9UHD2TBK1Serine/threonine-protein kinase TBK1T63024SwissTargetPrediction
P35813PPM1AProtein phosphatase 2C alphaT55260SEA
P05129PRKCGProtein kinase C gammaT47107SwissTargetPrediction
Q9NRA0SPHK2Sphingosine kinase 2T31989SEA
Q13822ENPP2AutotaxinT63512SEA
Q9HBW0LPAR2Lysophosphatidic acid receptor Edg-4T39380SEA
Q9HBA0TRPV4Transient receptor potential cation channel subfamily V member 4T64213SwissTargetPrediction
Q99500S1PR3Sphingosine 1-phosphate receptor Edg-3T11241SwissTargetPrediction and SEA
Q8TDV5GPR119Glucose-dependent insulinotropic receptorT93788SwissTargetPrediction
P43657LPAR6Lysophosphatidic acid receptor 6T13484SwissTargetPrediction and SEA
Q9H1C0LPAR5Lysophosphatidic acid receptor 5T18616SwissTargetPrediction and SEA
O95136S1PR2Sphingosine 1-phosphate receptor Edg-5T47888SEA
Q9UPC5GPR34Probable G-protein coupled receptor 34T73859SEA
O00398P2RY10Putative P2Y purinoceptor 10T00488SEA
Q9BXC1GPR174Probable G-protein coupled receptor 174T87661SEA
Q9UBY5LPAR3Lysophosphatidic acid receptor Edg-7T95923SEA
Q92633LPAR1Lysophosphatidic acid receptor Edg-2T92640SEA
P16885PLCG2Phospholipase C-gamma-2T93922SEA
Q99677LPAR4Lysophosphatidic acid receptor 4T58130SEA
Q9UJM8HAO1Hydroxyacid oxidase 1T63170SEA
Q4U2R8SLC22A6Solute carrier family 22 member 6 (by homology)T70680SEA
O60603TLR2Toll-like receptor 2T82078SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T83904DI0365Retinopathy[ICD-11: 9B71]Q8IXJ6SIRT2
T70680DI0167Gout[ICD-11: FA25]Q4U2R8SLC22A6
T70680DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]Q4U2R8SLC22A6
T70680DI0310Ocular disease[ICD-11: N.A.]Q4U2R8SLC22A6
T19160DI0062Breast cancer[ICD-11: 2C60-2C6Y]P14555PLA2G2A
T12808DI0279Muscular atrophy[ICD-11: 8B61]P17612PRKACA
T35734DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P34913EPHX2
T35734DI0190Hypertension[ICD-11: BA00-BA04]P34913EPHX2
T76369DI0335Peroxisomal disease[ICD-11: 5C57]P23141CES1
T76369DI0398Synthesis disorder[ICD-11: 5C52-5C59]P23141CES1
T11754DI0101Corneal disease[ICD-11: 9A76-9A78]O00519FAAH
T16347DI0009Acute diabete complication[ICD-11: 5A2Y]P18031PTPN1
T16347DI0062Breast cancer[ICD-11: 2C60-2C6Y]P18031PTPN1
T16347DI0308Obesity[ICD-11: 5B80-5B81]P18031PTPN1
T16347DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P18031PTPN1
T65200DI0210Influenza[ICD-11: 1E30-1E32]P28845HSD11B1
T65200DI0239Lupus erythematosus[ICD-11: 4A40]P28845HSD11B1
T65200DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P28845HSD11B1
T34234DI0083Chronic kidney disease[ICD-11: GB61]P11473VDR
T34234DI0171Hair/hair growth developmental defect[ICD-11: LC30]P11473VDR
T34234DI0189Hyper-parathyroidism[ICD-11: 5A51]P11473VDR
T34234DI0195Hypo-parathyroidism[ICD-11: 5A50]P11473VDR
T34234DI0266Mineral deficiency[ICD-11: 5B5K]P11473VDR
T34234DI0351Psoriasis[ICD-11: EA90]P11473VDR
T34234DI0437Vitamin deficiency[ICD-11: 5B55-5B5F]P11473VDR
T06958DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P06746POLB
T25258DI0238Lung cancer[ICD-11: 2C25]P08183ABCB1
T60693DI0304Non-specific cutaneous vascular symptom[ICD-11: ME64]P41145OPRK1
T60693DI0324Pain[ICD-11: MG30-MG3Z]P41145OPRK1
T60693DI0349Pruritus[ICD-11: EC90]P41145OPRK1
T16514DI0096concerning food/fluid intake symptom[ICD-11: MG43]P49327FASN
T40149DI0184Human immunodeficiency virus disease[ICD-11: 1C60-1C62]P24723PRKCH
T53585DI0070Cardiovascular disease[ICD-11: BA00-BE2Z]P04035HMGCR
T53585DI0102Coronary atherosclerosis[ICD-11: BA52]P04035HMGCR
T53585DI0128Dyslipidemia[ICD-11: 5C80-5C81]P04035HMGCR
T53585DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]P04035HMGCR
T53585DI0275Multiple sclerosis[ICD-11: 8A40]P04035HMGCR
T53585DI0287Myocardial infarction[ICD-11: BA41-BA43]P04035HMGCR
T53585DI0324Pain[ICD-11: MG30-MG3Z]P04035HMGCR
T35640DI0351Psoriasis[ICD-11: EA90]P20701ITGAL
T35640DI0436Visual system disease[ICD-11: 9E1Z]P20701ITGAL
T17048DI0012Acute myeloid leukaemia[ICD-11: 2A60]P11388TOP2A
T17048DI0225Kaposi sarcoma[ICD-11: 2B57]P11388TOP2A
T17048DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P11388TOP2A
T00895DI0033Anxiety disorder[ICD-11: 6B00-6B0Z]Q02156PRKCE
T00895DI0243Malaria[ICD-11: 1F40-1F45]Q02156PRKCE
T20761DI0095Colorectal cancer[ICD-11: 2B91]P15692VEGFA
T20761DI0365Retinopathy[ICD-11: 9B71]P15692VEGFA
T20761DI0430Vascular system developmental anomaly[ICD-11: LA90]P15692VEGFA
T44861DI0287Myocardial infarction[ICD-11: BA41-BA43]Q05655PRKCD
T59845DI0268Molluscum contagiosum[ICD-11: 1E76]P62136PPP1CA
T08922DI0417Type 2 diabetes mellitus[ICD-11: 5A11]O00763ACACB
T10965DI0088Circulatory system disease[ICD-11: BE2Z]P16109SELP
T10965DI0381Sickle-cell disorder[ICD-11: 3A51]P16109SELP
T23995DI0413Transplant rejection[ICD-11: NE84]Q04759PRKCQ
T61698DI0275Multiple sclerosis[ICD-11: 8A40]P60568IL2
T61698DI0361Renal cell carcinoma[ICD-11: 2C90]P60568IL2
T13852DI0275Multiple sclerosis[ICD-11: 8A40]P21453S1PR1
T13852DI0419Ulcerative colitis[ICD-11: DD71]P21453S1PR1
T23787DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q16875PFKFB3
T55260DI0268Molluscum contagiosum[ICD-11: 1E76]P35813PPM1A
T47107DI0012Acute myeloid leukaemia[ICD-11: 2A60]P05129PRKCG
T47107DI0248Mastocytosis[ICD-11: 2A21]P05129PRKCG
T31989DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9NRA0SPHK2
T63512DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]Q13822ENPP2
T64213DI0012Acute myeloid leukaemia[ICD-11: 2A60]Q9HBA0TRPV4
T64213DI0175Heart failure[ICD-11: BD10-BD1Z]Q9HBA0TRPV4
T64213DI0183Hodgkin lymphoma[ICD-11: 2B30]Q9HBA0TRPV4
T11241DI0062Breast cancer[ICD-11: 2C60-2C6Y]Q99500S1PR3
T93788DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]Q8TDV5GPR119
T47888DI0419Ulcerative colitis[ICD-11: DD71]O95136S1PR2
T95923DI0146Fibrosis[ICD-11: GA14-GC01]Q9UBY5LPAR3
T95923DI0399Systemic sclerosis[ICD-11: 4A42]Q9UBY5LPAR3
T92640DI0146Fibrosis[ICD-11: GA14-GC01]Q92633LPAR1
T92640DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]Q92633LPAR1
T92640DI0351Psoriasis[ICD-11: EA90]Q92633LPAR1
T92640DI0399Systemic sclerosis[ICD-11: 4A42]Q92633LPAR1
T63170DI0201Inborn carbohydrate metabolism error[ICD-11: 5C51]Q9UJM8HAO1
T70680DI0167Gout[ICD-11: FA25]Q4U2R8SLC22A6
T70680DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]Q4U2R8SLC22A6
T70680DI0310Ocular disease[ICD-11: N.A.]Q4U2R8SLC22A6
T82078DI0346Prostate cancer[ICD-11: 2C82]O60603TLR2

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