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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-03-09 09:13:49 UTC

Update Date

2023-02-21 17:17:36 UTC

HMDB ID

HMDB0011750

Secondary Accession Numbers

HMDB11750

Metabolite Identification

Common Name

Dihydroxyacetone Phosphate Acyl Ester

Description

1-acylglycerone 3-phosphate is found in the glycerophospholipid metabolism and ether lipid metabolism pathways. In the glycerophospholipid metabolism pathway, 1-acylglycerone 3-phosphate is created from glycerone phosphate, a reaction catalyzed by glyceronephosphate O-acyltransferase [EC:2.3.1.42]. 1-acylglycerone 3-phosphate is then converted to 1-acyl-sn-3-glycercol-phosphate or enters ether lipid metabolism. The conversion to 1-acyl-sn-3-glycercol-phosphate is catalyzed by 1-acylglycerone phosphate reductase [EC:1.1.1.101]. Within the ether lipid metabolism pathway, 1-acylglycerone 3-phosphate is converted to 1-alkyl-glycerone-3-phosphate through the action of alkyldihydroxyacetonephosphate synthase [EC:2.5.1.26].

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      22.881 -10.617   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.111  -9.283   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      20.571  -9.283   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      22.881  -7.950   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      22.111  -6.616   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0      22.881  -5.283   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0      24.214  -6.053   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      21.547  -4.513   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      23.650  -3.949   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      24.420 -10.617   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      25.190 -11.951   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      26.730 -11.951   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10    1   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Dihydroxyacetone phosphoric acid acyl ester	Generator
1-Acyl-glycerone 3-phosphate	HMDB
1-Acylglycerone 3-phosphate	HMDB
1-Acylglycerone 3-phosphates	HMDB
Acylglycerone phosphate	HMDB
[3-(Formyloxy)-2-oxopropoxy]phosphonate	Generator, HMDB

Chemical Formula

C₄H₇O₇P

Average Molecular Weight

198.0679

Monoisotopic Molecular Weight

197.99293909

IUPAC Name

[3-(formyloxy)-2-oxopropoxy]phosphonic acid

Traditional Name

3-(formyloxy)-2-oxopropoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

OP(O)(=O)OCC(=O)COC=O

InChI Identifier

InChI=1S/C4H7O7P/c5-3-10-1-4(6)2-11-12(7,8)9/h3H,1-2H2,(H2,7,8,9)

InChI Key

IWFZHMQFZRLGDQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-acylglycerone-phosphates. These are glycerone-3-phosphates carrying an acyl substituent at the 1-position.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

O-acylglycerone-phosphates

Alternative Parents

Substituents

O-acylglycerone-phosphate
Monosaccharide phosphate
Alpha-acyloxy ketone
Monoalkyl phosphate
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Monosaccharide
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0011750)

Organelle

Mitochondrion (HMDB: HMDB0011750)

Source

Endogenous

Endogenous (HMDB: HMDB0011750)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Ether lipid metabolism (PathBank: SMP0121068)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	14 mg/mL	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	14 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-1.3	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	1.19	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	35.13 m³·mol⁻¹	ChemAxon
Polarizability	14.72 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	143.557	31661259
DarkChem	[M-H]-	137.964	31661259
DeepCCS	[M+H]+	109.193	30932474
DeepCCS	[M-H]-	105.43	30932474
DeepCCS	[M-2H]-	143.102	30932474
DeepCCS	[M+Na]+	118.407	30932474
AllCCS	[M+H]+	140.9	32859911
AllCCS	[M+H-H2O]+	137.2	32859911
AllCCS	[M+NH4]+	144.4	32859911
AllCCS	[M+Na]+	145.3	32859911
AllCCS	[M-H]-	135.1	32859911
AllCCS	[M+Na-2H]-	136.7	32859911
AllCCS	[M+HCOO]-	138.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.85 minutes	32390414
Predicted by Siyang on May 30, 2022	8.6847 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.58 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	352.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	473.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	297.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	45.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	184.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	44.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	264.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	234.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	749.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	558.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	36.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	619.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	184.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	236.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	716.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	363.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	398.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydroxyacetone Phosphate Acyl Ester	OP(O)(=O)OCC(=O)COC=O	2662.4	Standard polar	33892256
Dihydroxyacetone Phosphate Acyl Ester	OP(O)(=O)OCC(=O)COC=O	1308.3	Standard non polar	33892256
Dihydroxyacetone Phosphate Acyl Ester	OP(O)(=O)OCC(=O)COC=O	1655.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dihydroxyacetone Phosphate Acyl Ester,1TMS,isomer #1	C[Si](C)(C)OP(=O)(O)OCC(=O)COC=O	1664.9	Semi standard non polar	33892256
Dihydroxyacetone Phosphate Acyl Ester,1TMS,isomer #1	C[Si](C)(C)OP(=O)(O)OCC(=O)COC=O	1578.2	Standard non polar	33892256
Dihydroxyacetone Phosphate Acyl Ester,1TMS,isomer #1	C[Si](C)(C)OP(=O)(O)OCC(=O)COC=O	2553.6	Standard polar	33892256
Dihydroxyacetone Phosphate Acyl Ester,1TMS,isomer #2	C[Si](C)(C)OC(=COC=O)COP(=O)(O)O	1790.5	Semi standard non polar	33892256
Dihydroxyacetone Phosphate Acyl Ester,1TMS,isomer #2	C[Si](C)(C)OC(=COC=O)COP(=O)(O)O	1765.2	Standard non polar	33892256
Dihydroxyacetone Phosphate Acyl Ester,1TMS,isomer #2	C[Si](C)(C)OC(=COC=O)COP(=O)(O)O	3089.3	Standard polar	33892256
Dihydroxyacetone Phosphate Acyl Ester,1TMS,isomer #3	C[Si](C)(C)OC(=COP(=O)(O)O)COC=O	1689.7	Semi standard non polar	33892256
Dihydroxyacetone Phosphate Acyl Ester,1TMS,isomer #3	C[Si](C)(C)OC(=COP(=O)(O)O)COC=O	1709.0	Standard non polar	33892256
Dihydroxyacetone Phosphate Acyl Ester,1TMS,isomer #3	C[Si](C)(C)OC(=COP(=O)(O)O)COC=O	2961.6	Standard polar	33892256
Dihydroxyacetone Phosphate Acyl Ester,2TMS,isomer #1	C[Si](C)(C)OP(=O)(OCC(=O)COC=O)O[Si](C)(C)C	1712.2	Semi standard non polar	33892256
Dihydroxyacetone Phosphate Acyl Ester,2TMS,isomer #1	C[Si](C)(C)OP(=O)(OCC(=O)COC=O)O[Si](C)(C)C	1648.5	Standard non polar	33892256
Dihydroxyacetone Phosphate Acyl Ester,2TMS,isomer #1	C[Si](C)(C)OP(=O)(OCC(=O)COC=O)O[Si](C)(C)C	2009.1	Standard polar	33892256
Dihydroxyacetone Phosphate Acyl Ester,2TMS,isomer #2	C[Si](C)(C)OC(=COC=O)COP(=O)(O)O[Si](C)(C)C	1820.4	Semi standard non polar	33892256
Dihydroxyacetone Phosphate Acyl Ester,2TMS,isomer #2	C[Si](C)(C)OC(=COC=O)COP(=O)(O)O[Si](C)(C)C	1745.3	Standard non polar	33892256
Dihydroxyacetone Phosphate Acyl Ester,2TMS,isomer #2	C[Si](C)(C)OC(=COC=O)COP(=O)(O)O[Si](C)(C)C	2372.3	Standard polar	33892256
Dihydroxyacetone Phosphate Acyl Ester,2TMS,isomer #3	C[Si](C)(C)OC(=COP(=O)(O)O[Si](C)(C)C)COC=O	1732.2	Semi standard non polar	33892256
Dihydroxyacetone Phosphate Acyl Ester,2TMS,isomer #3	C[Si](C)(C)OC(=COP(=O)(O)O[Si](C)(C)C)COC=O	1711.6	Standard non polar	33892256
Dihydroxyacetone Phosphate Acyl Ester,2TMS,isomer #3	C[Si](C)(C)OC(=COP(=O)(O)O[Si](C)(C)C)COC=O	2305.0	Standard polar	33892256
Dihydroxyacetone Phosphate Acyl Ester,3TMS,isomer #1	C[Si](C)(C)OC(=COC=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1849.2	Semi standard non polar	33892256
Dihydroxyacetone Phosphate Acyl Ester,3TMS,isomer #1	C[Si](C)(C)OC(=COC=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1811.0	Standard non polar	33892256
Dihydroxyacetone Phosphate Acyl Ester,3TMS,isomer #1	C[Si](C)(C)OC(=COC=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2004.0	Standard polar	33892256
Dihydroxyacetone Phosphate Acyl Ester,3TMS,isomer #2	C[Si](C)(C)OC(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)COC=O	1758.5	Semi standard non polar	33892256
Dihydroxyacetone Phosphate Acyl Ester,3TMS,isomer #2	C[Si](C)(C)OC(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)COC=O	1762.8	Standard non polar	33892256
Dihydroxyacetone Phosphate Acyl Ester,3TMS,isomer #2	C[Si](C)(C)OC(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)COC=O	1937.8	Standard polar	33892256
Dihydroxyacetone Phosphate Acyl Ester,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)OCC(=O)COC=O	1885.7	Semi standard non polar	33892256
Dihydroxyacetone Phosphate Acyl Ester,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)OCC(=O)COC=O	1822.7	Standard non polar	33892256
Dihydroxyacetone Phosphate Acyl Ester,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)OCC(=O)COC=O	2635.7	Standard polar	33892256
Dihydroxyacetone Phosphate Acyl Ester,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=COC=O)COP(=O)(O)O	2016.2	Semi standard non polar	33892256
Dihydroxyacetone Phosphate Acyl Ester,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=COC=O)COP(=O)(O)O	1992.2	Standard non polar	33892256
Dihydroxyacetone Phosphate Acyl Ester,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=COC=O)COP(=O)(O)O	3077.0	Standard polar	33892256
Dihydroxyacetone Phosphate Acyl Ester,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=COP(=O)(O)O)COC=O	1936.0	Semi standard non polar	33892256
Dihydroxyacetone Phosphate Acyl Ester,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=COP(=O)(O)O)COC=O	1926.7	Standard non polar	33892256
Dihydroxyacetone Phosphate Acyl Ester,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=COP(=O)(O)O)COC=O	2939.9	Standard polar	33892256
Dihydroxyacetone Phosphate Acyl Ester,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(OCC(=O)COC=O)O[Si](C)(C)C(C)(C)C	2132.1	Semi standard non polar	33892256
Dihydroxyacetone Phosphate Acyl Ester,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(OCC(=O)COC=O)O[Si](C)(C)C(C)(C)C	2094.1	Standard non polar	33892256
Dihydroxyacetone Phosphate Acyl Ester,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(OCC(=O)COC=O)O[Si](C)(C)C(C)(C)C	2232.7	Standard polar	33892256
Dihydroxyacetone Phosphate Acyl Ester,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=COC=O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	2233.3	Semi standard non polar	33892256
Dihydroxyacetone Phosphate Acyl Ester,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=COC=O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	2205.4	Standard non polar	33892256
Dihydroxyacetone Phosphate Acyl Ester,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=COC=O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	2527.8	Standard polar	33892256
Dihydroxyacetone Phosphate Acyl Ester,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=COP(=O)(O)O[Si](C)(C)C(C)(C)C)COC=O	2145.3	Semi standard non polar	33892256
Dihydroxyacetone Phosphate Acyl Ester,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=COP(=O)(O)O[Si](C)(C)C(C)(C)C)COC=O	2134.5	Standard non polar	33892256
Dihydroxyacetone Phosphate Acyl Ester,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=COP(=O)(O)O[Si](C)(C)C(C)(C)C)COC=O	2490.6	Standard polar	33892256
Dihydroxyacetone Phosphate Acyl Ester,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=COC=O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2416.9	Semi standard non polar	33892256
Dihydroxyacetone Phosphate Acyl Ester,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=COC=O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2397.6	Standard non polar	33892256
Dihydroxyacetone Phosphate Acyl Ester,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=COC=O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2305.5	Standard polar	33892256
Dihydroxyacetone Phosphate Acyl Ester,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)COC=O	2351.0	Semi standard non polar	33892256
Dihydroxyacetone Phosphate Acyl Ester,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)COC=O	2316.9	Standard non polar	33892256
Dihydroxyacetone Phosphate Acyl Ester,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)COC=O	2258.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroxyacetone Phosphate Acyl Ester GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ot-9400000000-a4c629b2425c0a3d5261	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroxyacetone Phosphate Acyl Ester GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroxyacetone Phosphate Acyl Ester 10V, Positive-QTOF	splash10-0002-0900000000-bb19454b2c14cffa3566	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroxyacetone Phosphate Acyl Ester 20V, Positive-QTOF	splash10-001s-3900000000-5db91e654ecce58c783f	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroxyacetone Phosphate Acyl Ester 40V, Positive-QTOF	splash10-01p6-9400000000-2f718dd8682c4d2a9d2a	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroxyacetone Phosphate Acyl Ester 10V, Negative-QTOF	splash10-002b-4900000000-8b1348546e57144d285a	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroxyacetone Phosphate Acyl Ester 20V, Negative-QTOF	splash10-004i-9200000000-828668cbcb574c69b008	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroxyacetone Phosphate Acyl Ester 40V, Negative-QTOF	splash10-004i-9000000000-1ab49b82139665921c4b	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroxyacetone Phosphate Acyl Ester 10V, Negative-QTOF	splash10-0udi-1900000000-4351f40f807cf7fe2fbc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroxyacetone Phosphate Acyl Ester 20V, Negative-QTOF	splash10-0059-9700000000-da29d6bc2198dae0dca8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroxyacetone Phosphate Acyl Ester 40V, Negative-QTOF	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroxyacetone Phosphate Acyl Ester 10V, Positive-QTOF	splash10-0udi-0900000000-31ddf570fb180659d827	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroxyacetone Phosphate Acyl Ester 20V, Positive-QTOF	splash10-0f89-9700000000-999ce69e965fa50aba96	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroxyacetone Phosphate Acyl Ester 40V, Positive-QTOF	splash10-001i-9000000000-b4d7fda62150ac79ba0d	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028422

KNApSAcK ID

Not Available

Chemspider ID

5256726

KEGG Compound ID

C03372

BioCyc ID

1-ACYL-GLYCERONE-3-PHOSPHATE

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6857386

PDB ID

Not Available

ChEBI ID

15835

Food Biomarker Ontology

Not Available

VMH ID

C03372

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Dihydroxyacetone phosphate acyltransferase

General function:: Lipid transport and metabolism
Specific function:: Not Available
Gene Name:: GNPAT
Uniprot ID:: O15228
Molecular weight:: 77187.185

Showing metabocard for Dihydroxyacetone Phosphate Acyl Ester (HMDB0011750)

MOL for HMDB0011750 (Dihydroxyacetone Phosphate Acyl Ester)

3D MOL for HMDB0011750 (Dihydroxyacetone Phosphate Acyl Ester)

3D SDF for HMDB0011750 (Dihydroxyacetone Phosphate Acyl Ester)

3D-SDF for HMDB0011750 (Dihydroxyacetone Phosphate Acyl Ester)

PDB for HMDB0011750 (Dihydroxyacetone Phosphate Acyl Ester)

3D PDB for HMDB0011750 (Dihydroxyacetone Phosphate Acyl Ester)

SMILES for HMDB0011750 (Dihydroxyacetone Phosphate Acyl Ester)

INCHI for HMDB0011750 (Dihydroxyacetone Phosphate Acyl Ester)

Structure for HMDB0011750 (Dihydroxyacetone Phosphate Acyl Ester)

3D Structure for HMDB0011750 (Dihydroxyacetone Phosphate Acyl Ester)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra

Enzymes