Compound ID	CDAMM02199
Common name	LysoPC(22:0)
IUPAC name	(3-docosanoyloxy-2-hydroxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
Molecular formula	C₃₀H₆₂NO₇P

Experimental data

Retention time	4.58
Adduct	[M+H]+
Actual mz	580.433
Theoretical mz	580.433
Error	0.82
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.3831

Identifiers and class information

Inchi key	UIINDYGXBHJQHX-GDLZYMKVSA-N
Smiles	O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCCCCCCCC
Superclass	Lipids and lipid-like molecules
Class	Glycerophospholipids

Plant source

Asparagus racemosus Willd.

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0010398
KNApSAcK ID
FooDB ID	FDB027549
DrugBank ID
ChEBI ID
Pubchem Compound ID	24779480
PlantCyc ID
UNPD ID
Coconut ID	CNP0002039
LipidMAPS ID	LMGP01050053
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	0
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	0
Computed dipole moment(dipole)	0
Total solvent accessible surface area (SASA)	0
Hydrophobic component of SASA (FOSA)	0
Hydrophilic component of SASA (FISA)	0
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	0
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	0
Free energy of solvation of dipole (dip^2/V)	0
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0
Predicted polarizability in cubic angstroms (QPpolrz)	0
Predicted hexadecane/gas partition coefficient (QPlogPC16)	0
Predicted octanol/gas partition coefficient (QPlogPoct)	0
Predicted water/gas partition coefficient (QPlogPw)	0
Predicted octanol/water partition coefficient (QPlogPo/w)	0
Predicted aqueous solubility (QPlogS)	0
Conformation-independent predicted aqueous solubility (CIQPlogS)	0
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	0
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0
Predicted brain/blood partition coefficient (QPlogBB)	0
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0
Predicted skin permeability, log Kp (QPlogKp)	0
PM3 calculated ionization potential (IP(ev))	0
PM3 calculated electron affinity (EA(eV))	0
Number of likely metabolic reactions (#metab)	0
Prediction of binding to human serum albumin (QPlogKhsa)	0
Predicted qualitative human oral absorption (HumanOralAbsorption)	0
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	0
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)	0
Number of nitrogen and oxygen atoms (#NandO)	0
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’s rule of three (RuleOfThree)	0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P17612	PRKACA	cAMP-dependent protein kinase alpha-catalytic subunit	T12808	SEA
P15692	VEGFA	Vascular endothelial growth factor A	T20761	SEA
Q9H228	S1PR5	Sphingosine 1-phosphate receptor Edg-8	T50089	SEA
P35813	PPM1A	Protein phosphatase 2C alpha	T55260	SEA
Q13822	ENPP2	Autotaxin	T63512	SEA
Q9HBW0	LPAR2	Lysophosphatidic acid receptor Edg-4	T39380	SEA
Q99500	S1PR3	Sphingosine 1-phosphate receptor Edg-3	T11241	SEA
P43657	LPAR6	Lysophosphatidic acid receptor 6	T13484	SEA
Q9H1C0	LPAR5	Lysophosphatidic acid receptor 5	T18616	SEA
O95136	S1PR2	Sphingosine 1-phosphate receptor Edg-5	T47888	SEA
Q9UPC5	GPR34	Probable G-protein coupled receptor 34	T73859	SEA
O00398	P2RY10	Putative P2Y purinoceptor 10	T00488	SEA
Q9BXC1	GPR174	Probable G-protein coupled receptor 174	T87661	SEA
Q9UBY5	LPAR3	Lysophosphatidic acid receptor Edg-7	T95923	SEA
Q92633	LPAR1	Lysophosphatidic acid receptor Edg-2	T92640	SEA
P16885	PLCG2	Phospholipase C-gamma-2	T93922	SEA
Q99677	LPAR4	Lysophosphatidic acid receptor 4	T58130	SEA
O60603	TLR2	Toll-like receptor 2	T82078	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T12808	DI0279	Muscular atrophy	[ICD-11: 8B61]	P17612	PRKACA
T20761	DI0095	Colorectal cancer	[ICD-11: 2B91]	P15692	VEGFA
T20761	DI0365	Retinopathy	[ICD-11: 9B71]	P15692	VEGFA
T20761	DI0430	Vascular system developmental anomaly	[ICD-11: LA90]	P15692	VEGFA
T50089	DI0275	Multiple sclerosis	[ICD-11: 8A40]	Q9H228	S1PR5
T55260	DI0268	Molluscum contagiosum	[ICD-11: 1E76]	P35813	PPM1A
T63512	DI0199	Idiopathic interstitial pneumonitis	[ICD-11: CB03]	Q13822	ENPP2
T11241	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	Q99500	S1PR3
T47888	DI0419	Ulcerative colitis	[ICD-11: DD71]	O95136	S1PR2
T95923	DI0146	Fibrosis	[ICD-11: GA14-GC01]	Q9UBY5	LPAR3
T95923	DI0399	Systemic sclerosis	[ICD-11: 4A42]	Q9UBY5	LPAR3
T92640	DI0146	Fibrosis	[ICD-11: GA14-GC01]	Q92633	LPAR1
T92640	DI0199	Idiopathic interstitial pneumonitis	[ICD-11: CB03]	Q92633	LPAR1
T92640	DI0351	Psoriasis	[ICD-11: EA90]	Q92633	LPAR1
T92640	DI0399	Systemic sclerosis	[ICD-11: 4A42]	Q92633	LPAR1
T82078	DI0346	Prostate cancer	[ICD-11: 2C82]	O60603	TLR2