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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (11) Show 11 proteins XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 15:00:08 UTC

HMDB ID

HMDB0001270

Secondary Accession Numbers

HMDB0062758
HMDB01270
HMDB62758

Metabolite Identification

Common Name

Glyceric acid 1,3-biphosphate

Description

Glyceric acid 1,3-biphosphate (CAS: 1981-49-3), also known as 1,3-bisphosphoglycerate (1,3BPG) or PGAP, is a 3-carbon organic molecule present in most, if not all living creatures. It primarily exists as a metabolic intermediate in glycolysis during respiration. 1,3BPG has been recognized as regulatory signal implicated in the control of metabolism, oxygen affinity of red cells, and other cellular functions. 1,3BPG concentration in erythrocytes changes in a number of pathological conditions, such as inherited phosphoglycerate kinase deficiency in erythrocytes (involved in the synthesis and breakdown of 1,3BPG) (PMID: 3555887 ). Glyceric acid 1,3-biphosphate is phosphorylated at the number 1 and 3 carbons. The result of this phosphorylation gives 1,3BPG important biological properties such as the ability to phosphorylate ADP to form the energy storage molecule ATP (Wikipedia ).

Structure

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


  Mrv1652309042000202D          

 15 14  0  0  0  0            999 V2000
 9997.4964 9998.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2108 9997.9953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.9246 9998.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6403 9997.9953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.3560 9998.4073    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9435 9999.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0718 9997.9953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.7686 9999.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2108 9997.1701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7818 9997.9953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0673 9998.4073    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4808 9999.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3507 9997.9934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6558 9999.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4964 9999.2324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 15  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001270

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@H](COP(O)(O)=O)C(=O)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1

> <INCHI_KEY>
LJQLQCAXBUHEAZ-UWTATZPHSA-N

> <FORMULA>
C3H8O10P2

> <MOLECULAR_WEIGHT>
266.0371

> <EXACT_MASS>
265.9592695

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.00936559109086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R)-2-hydroxy-3-(phosphonooxy)propanoyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.14

> <JCHEM_LOGP>
-2.2961706616666664

> <ALOGPS_LOGS>
-1.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.6114650905706243

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0092438942915392

> <JCHEM_PKA_STRONGEST_BASIC>
-4.186154544612546

> <JCHEM_POLAR_SURFACE_AREA>
170.81999999999996

> <JCHEM_REFRACTIVITY>
42.4161

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-bisphospho-D-glycerate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0    8661.9938663.694   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8663.3278662.925   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8664.6598663.694   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8665.9958662.925   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0    8667.3318663.694   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0    8666.5618665.030   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    8668.6678662.925   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8668.1018665.030   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8663.3278661.384   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8660.6598662.925   0.000  0.00  0.00           O+0
HETATM   11  P   UNK     0    8659.3268663.694   0.000  0.00  0.00           P+0
HETATM   12  O   UNK     0    8660.0978665.030   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8657.9888662.921   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    8658.5578665.030   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    8661.9938665.234   0.000  0.00  0.00           O+0
CONECT    1    2   10   15                                                  
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5                                                            
CONECT    9    2                                                            
CONECT   10    1   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
CONECT   15    1                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(R)-2-Hydroxy-3-(phosphonooxy)-1-monoanhydride with phosphoric propanoic acid	ChEBI
1,3-Bisphospho-D-glycerate	ChEBI
3-Phospho-D-glyceroyl phosphate	ChEBI
D-Glycerate 1,3-diphosphate	Kegg
(R)-2-Hydroxy-3-(phosphonooxy)-1-monoanhydride with phosphoric propanoate	Generator
1,3-Bisphospho-D-glyceric acid	Generator
3-Phospho-D-glyceroyl phosphoric acid	Generator
D-Glyceric acid 1,3-diphosphoric acid	Generator
Glycerate 1,3-biphosphate	Generator
Glyceric acid 1,3-biphosphoric acid	Generator
3-Phospho-D-glyceroyl dihydrogen phosphoric acid	HMDB
1,3-Biphosphoglycerate	HMDB
1,3-Bisphosphoglycerate	HMDB
1,3-Bisphosphoglyceric acid	HMDB
1,3-Diphosphoglycerate	HMDB
1,3-Diphosphoglyceric acid	HMDB
3-Phospho-D-glyceroyl-phosphate	HMDB
3-Phosphoglyceroyl phosphate	HMDB
3-Phosphoglyceroyl-p	HMDB
3-Phosphoglyceroyl-phosphate	HMDB
3-Phosphonato-D-glyceroyl phosphate	HMDB
3-Phosphonatoglyceroyl phosphate	HMDB
3-p-Glyceroyl-p	HMDB
D-Glycerate 1,3-biphosphate	HMDB
D-Glycerate 1,3-bisphosphate	HMDB
D-Glyceric acid 1,3-biphosphate	HMDB
D-Glyceric acid 1,3-bisphosphate	HMDB
D-Glyceric acid 1,3-diphosphate	HMDB
DPG	HMDB
Glycerate 1,3-bisphosphate	HMDB
Glycerate 1,3-diphosphate	HMDB
Glyceric acid 1,3-bisphosphate	HMDB
Glyceric acid 1,3-diphosphate	HMDB
Phosphoglyceroyl-p	HMDB
p-Glyceroyl-p	HMDB
Glyceric acid 1,3-biphosphate	HMDB

Chemical Formula

C₃H₈O₁₀P₂

Average Molecular Weight

266.0371

Monoisotopic Molecular Weight

265.9592695

IUPAC Name

{[(2R)-2-hydroxy-3-(phosphonooxy)propanoyl]oxy}phosphonic acid

Traditional Name

1,3-bisphospho-D-glycerate

CAS Registry Number

38168-82-0

SMILES

O[C@H](COP(O)(O)=O)C(=O)OP(O)(O)=O

InChI Identifier

InChI=1S/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1

InChI Key

LJQLQCAXBUHEAZ-UWTATZPHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyl monophosphates. These are organic compounds containing a monophosphate linked to an acyl group. They have the general structure R-CO-P(O)(O)OH, R=H or organyl.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Phosphate esters

Direct Parent

Acyl monophosphates

Alternative Parents

Substituents

Acyl monophosphate
Glyceric_acid
Monoalkyl phosphate
Monosaccharide
Alkyl phosphate
Carboxylic acid salt
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic salt
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

acyl monophosphate (CHEBI:16001 )
2,3-bisphosphoglyceric acid (CHEBI:16001 )

Ontology

Not Available

Non-excretory biofluid

Cellular Cytoplasm (PMID: 15882454)
Blood (PMID: 22007635)

Cellular substructure

Cytoplasm (HMDB: HMDB0001270)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Glycerol Phosphate Shuttle (PathBank: SMP0000124)
Glycerol Metabolism II (PathBank: SMP0000932)
Fructose Metabolism (PathBank: SMP0121308)
Glycerol Metabolism (PathBank: SMP0121309)
Glycerol Metabolism III (sn-Glycero-3-Phosphoethanolamine) (PathBank: SMP0121311)
Glycerol Metabolism IV (Glycerophosphoglycerol) (PathBank: SMP0121312)
Glycerol Metabolism V (Glycerophosphoserine) (PathBank: SMP0121313)
Glycolysis I (PathBank: SMP0002312)
Ethanol Fermentation (PathBank: SMP0002356)
Starch and Sucrose Metabolism (PathBank: SMP0002380)
Gluconeogenesis from L-Malic Acid (PathBank: SMP0002413)
Photosynthesis (PathBank: SMP0012089)
Calvin-Benson Cycle (PathBank: SMP0012094)
Glycolysis (PathBank: SMP0063478)
Gluconeogenesis (PathBank: SMP0063617)
Mitochondrial Electron Transport Chain (PathBank: SMP0063648)
Starch and Sucrose Metabolism (PathBank: SMP0063673)
Warburg Effect (PathBank: SMP0086930)
Glycolysis and Pyruvate Dehydrogenase (PathBank: SMP0000807)
Gluconeogenesis from L-Malic Acid (PathBank: SMP0000839)

Disease pathway

Glycogen Storage Disease Type 1A (GSD1A) or Von Gierke Disease (PathBank: SMP0120708)
Glycogenosis, Type VII. Tarui Disease (PathBank: SMP0120815)
Glycogen Synthetase Deficiency (PathBank: SMP0120835)
Glycogenosis, Type III. Cori Disease, Debrancher Glycogenosis (PathBank: SMP0120836)
Glycogenosis, Type IV. Amylopectinosis, Anderson Disease (PathBank: SMP0120837)
Glycogenosis, Type VI. Hers Disease (PathBank: SMP0120838)
Mucopolysaccharidosis VII. Sly Syndrome (PathBank: SMP0120839)
Sucrase-Isomaltase Deficiency (PathBank: SMP0120840)
Phosphoenolpyruvate Carboxykinase Deficiency 1 (PEPCK1) (PathBank: SMP0120843)
Fructose-1,6-diphosphatase Deficiency (PathBank: SMP0120845)
Triosephosphate Isomerase Deficiency (PathBank: SMP0120846)
Fanconi-Bickel Syndrome (PathBank: SMP0120855)
Glycogenosis, Type IB (PathBank: SMP0120856)
Glycogenosis, Type IC (PathBank: SMP0120857)
Glycogenosis, Type IA. Von Gierke Disease (PathBank: SMP0120864)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	9.64 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-2.3	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	1.01	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	170.82 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	42.42 m³·mol⁻¹	ChemAxon
Polarizability	18.01 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
DeepCCS	[M+H]+	129.329	30932474
DeepCCS	[M-H]-	126.931	30932474
DeepCCS	[M-2H]-	160.213	30932474
DeepCCS	[M+Na]+	135.284	30932474
AllCCS	[M+H]+	154.2	32859911
AllCCS	[M+H-H2O]+	150.9	32859911
AllCCS	[M+NH4]+	157.2	32859911
AllCCS	[M+Na]+	158.1	32859911
AllCCS	[M-H]-	142.8	32859911
AllCCS	[M+Na-2H]-	143.6	32859911
AllCCS	[M+HCOO]-	144.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glyceric acid 1,3-biphosphate	O[C@H](COP(O)(O)=O)C(=O)OP(O)(O)=O	2862.2	Standard polar	33892256
Glyceric acid 1,3-biphosphate	O[C@H](COP(O)(O)=O)C(=O)OP(O)(O)=O	1699.0	Standard non polar	33892256
Glyceric acid 1,3-biphosphate	O[C@H](COP(O)(O)=O)C(=O)OP(O)(O)=O	2259.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glyceric acid 1,3-biphosphate,1TMS,isomer #1	C[Si](C)(C)O[C@H](COP(=O)(O)O)C(=O)OP(=O)(O)O	2068.8	Semi standard non polar	33892256
Glyceric acid 1,3-biphosphate,1TMS,isomer #2	C[Si](C)(C)OP(=O)(O)OC[C@@H](O)C(=O)OP(=O)(O)O	2124.3	Semi standard non polar	33892256
Glyceric acid 1,3-biphosphate,1TMS,isomer #3	C[Si](C)(C)OP(=O)(O)OC(=O)[C@H](O)COP(=O)(O)O	2096.1	Semi standard non polar	33892256
Glyceric acid 1,3-biphosphate,2TMS,isomer #1	C[Si](C)(C)O[C@H](COP(=O)(O)O[Si](C)(C)C)C(=O)OP(=O)(O)O	2092.4	Semi standard non polar	33892256
Glyceric acid 1,3-biphosphate,2TMS,isomer #1	C[Si](C)(C)O[C@H](COP(=O)(O)O[Si](C)(C)C)C(=O)OP(=O)(O)O	2202.5	Standard non polar	33892256
Glyceric acid 1,3-biphosphate,2TMS,isomer #1	C[Si](C)(C)O[C@H](COP(=O)(O)O[Si](C)(C)C)C(=O)OP(=O)(O)O	3277.1	Standard polar	33892256
Glyceric acid 1,3-biphosphate,2TMS,isomer #2	C[Si](C)(C)O[C@H](COP(=O)(O)O)C(=O)OP(=O)(O)O[Si](C)(C)C	2091.6	Semi standard non polar	33892256
Glyceric acid 1,3-biphosphate,2TMS,isomer #2	C[Si](C)(C)O[C@H](COP(=O)(O)O)C(=O)OP(=O)(O)O[Si](C)(C)C	2202.4	Standard non polar	33892256
Glyceric acid 1,3-biphosphate,2TMS,isomer #2	C[Si](C)(C)O[C@H](COP(=O)(O)O)C(=O)OP(=O)(O)O[Si](C)(C)C	3339.3	Standard polar	33892256
Glyceric acid 1,3-biphosphate,2TMS,isomer #3	C[Si](C)(C)OP(=O)(OC[C@@H](O)C(=O)OP(=O)(O)O)O[Si](C)(C)C	2088.7	Semi standard non polar	33892256
Glyceric acid 1,3-biphosphate,2TMS,isomer #3	C[Si](C)(C)OP(=O)(OC[C@@H](O)C(=O)OP(=O)(O)O)O[Si](C)(C)C	2218.2	Standard non polar	33892256
Glyceric acid 1,3-biphosphate,2TMS,isomer #3	C[Si](C)(C)OP(=O)(OC[C@@H](O)C(=O)OP(=O)(O)O)O[Si](C)(C)C	3036.4	Standard polar	33892256
Glyceric acid 1,3-biphosphate,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)OC[C@@H](O)C(=O)OP(=O)(O)O[Si](C)(C)C	2144.1	Semi standard non polar	33892256
Glyceric acid 1,3-biphosphate,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)OC[C@@H](O)C(=O)OP(=O)(O)O[Si](C)(C)C	2167.1	Standard non polar	33892256
Glyceric acid 1,3-biphosphate,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)OC[C@@H](O)C(=O)OP(=O)(O)O[Si](C)(C)C	3071.5	Standard polar	33892256
Glyceric acid 1,3-biphosphate,2TMS,isomer #5	C[Si](C)(C)OP(=O)(OC(=O)[C@H](O)COP(=O)(O)O)O[Si](C)(C)C	2091.4	Semi standard non polar	33892256
Glyceric acid 1,3-biphosphate,2TMS,isomer #5	C[Si](C)(C)OP(=O)(OC(=O)[C@H](O)COP(=O)(O)O)O[Si](C)(C)C	2238.3	Standard non polar	33892256
Glyceric acid 1,3-biphosphate,2TMS,isomer #5	C[Si](C)(C)OP(=O)(OC(=O)[C@H](O)COP(=O)(O)O)O[Si](C)(C)C	3127.1	Standard polar	33892256
Glyceric acid 1,3-biphosphate,3TMS,isomer #1	C[Si](C)(C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)OP(=O)(O)O	2109.4	Semi standard non polar	33892256
Glyceric acid 1,3-biphosphate,3TMS,isomer #1	C[Si](C)(C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)OP(=O)(O)O	2217.7	Standard non polar	33892256
Glyceric acid 1,3-biphosphate,3TMS,isomer #1	C[Si](C)(C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)OP(=O)(O)O	2891.0	Standard polar	33892256
Glyceric acid 1,3-biphosphate,3TMS,isomer #2	C[Si](C)(C)O[C@H](COP(=O)(O)O[Si](C)(C)C)C(=O)OP(=O)(O)O[Si](C)(C)C	2117.2	Semi standard non polar	33892256
Glyceric acid 1,3-biphosphate,3TMS,isomer #2	C[Si](C)(C)O[C@H](COP(=O)(O)O[Si](C)(C)C)C(=O)OP(=O)(O)O[Si](C)(C)C	2185.1	Standard non polar	33892256
Glyceric acid 1,3-biphosphate,3TMS,isomer #2	C[Si](C)(C)O[C@H](COP(=O)(O)O[Si](C)(C)C)C(=O)OP(=O)(O)O[Si](C)(C)C	2943.0	Standard polar	33892256
Glyceric acid 1,3-biphosphate,3TMS,isomer #3	C[Si](C)(C)O[C@H](COP(=O)(O)O)C(=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2090.6	Semi standard non polar	33892256
Glyceric acid 1,3-biphosphate,3TMS,isomer #3	C[Si](C)(C)O[C@H](COP(=O)(O)O)C(=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2247.1	Standard non polar	33892256
Glyceric acid 1,3-biphosphate,3TMS,isomer #3	C[Si](C)(C)O[C@H](COP(=O)(O)O)C(=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2969.3	Standard polar	33892256
Glyceric acid 1,3-biphosphate,3TMS,isomer #4	C[Si](C)(C)OP(=O)(O)OC(=O)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2151.8	Semi standard non polar	33892256
Glyceric acid 1,3-biphosphate,3TMS,isomer #4	C[Si](C)(C)OP(=O)(O)OC(=O)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2204.0	Standard non polar	33892256
Glyceric acid 1,3-biphosphate,3TMS,isomer #4	C[Si](C)(C)OP(=O)(O)OC(=O)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2757.7	Standard polar	33892256
Glyceric acid 1,3-biphosphate,3TMS,isomer #5	C[Si](C)(C)OP(=O)(O)OC[C@@H](O)C(=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2130.5	Semi standard non polar	33892256
Glyceric acid 1,3-biphosphate,3TMS,isomer #5	C[Si](C)(C)OP(=O)(O)OC[C@@H](O)C(=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2214.7	Standard non polar	33892256
Glyceric acid 1,3-biphosphate,3TMS,isomer #5	C[Si](C)(C)OP(=O)(O)OC[C@@H](O)C(=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2785.0	Standard polar	33892256
Glyceric acid 1,3-biphosphate,4TMS,isomer #1	C[Si](C)(C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)OP(=O)(O)O[Si](C)(C)C	2163.6	Semi standard non polar	33892256
Glyceric acid 1,3-biphosphate,4TMS,isomer #1	C[Si](C)(C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)OP(=O)(O)O[Si](C)(C)C	2234.9	Standard non polar	33892256
Glyceric acid 1,3-biphosphate,4TMS,isomer #1	C[Si](C)(C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)OP(=O)(O)O[Si](C)(C)C	2668.5	Standard polar	33892256
Glyceric acid 1,3-biphosphate,4TMS,isomer #2	C[Si](C)(C)O[C@H](COP(=O)(O)O[Si](C)(C)C)C(=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2151.8	Semi standard non polar	33892256
Glyceric acid 1,3-biphosphate,4TMS,isomer #2	C[Si](C)(C)O[C@H](COP(=O)(O)O[Si](C)(C)C)C(=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2250.3	Standard non polar	33892256
Glyceric acid 1,3-biphosphate,4TMS,isomer #2	C[Si](C)(C)O[C@H](COP(=O)(O)O[Si](C)(C)C)C(=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2701.3	Standard polar	33892256
Glyceric acid 1,3-biphosphate,4TMS,isomer #3	C[Si](C)(C)OP(=O)(OC[C@@H](O)C(=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2187.0	Semi standard non polar	33892256
Glyceric acid 1,3-biphosphate,4TMS,isomer #3	C[Si](C)(C)OP(=O)(OC[C@@H](O)C(=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2254.5	Standard non polar	33892256
Glyceric acid 1,3-biphosphate,4TMS,isomer #3	C[Si](C)(C)OP(=O)(OC[C@@H](O)C(=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2556.7	Standard polar	33892256
Glyceric acid 1,3-biphosphate,5TMS,isomer #1	C[Si](C)(C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2200.1	Semi standard non polar	33892256
Glyceric acid 1,3-biphosphate,5TMS,isomer #1	C[Si](C)(C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2270.9	Standard non polar	33892256
Glyceric acid 1,3-biphosphate,5TMS,isomer #1	C[Si](C)(C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2483.4	Standard polar	33892256
Glyceric acid 1,3-biphosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O)O)C(=O)OP(=O)(O)O	2313.5	Semi standard non polar	33892256
Glyceric acid 1,3-biphosphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)OC[C@@H](O)C(=O)OP(=O)(O)O	2357.5	Semi standard non polar	33892256
Glyceric acid 1,3-biphosphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)OC(=O)[C@H](O)COP(=O)(O)O	2342.9	Semi standard non polar	33892256
Glyceric acid 1,3-biphosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)OP(=O)(O)O	2496.0	Semi standard non polar	33892256
Glyceric acid 1,3-biphosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)OP(=O)(O)O	2619.7	Standard non polar	33892256
Glyceric acid 1,3-biphosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)OP(=O)(O)O	3400.0	Standard polar	33892256
Glyceric acid 1,3-biphosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O)O)C(=O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	2467.9	Semi standard non polar	33892256
Glyceric acid 1,3-biphosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O)O)C(=O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	2613.1	Standard non polar	33892256
Glyceric acid 1,3-biphosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O)O)C(=O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	3458.3	Standard polar	33892256
Glyceric acid 1,3-biphosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@@H](O)C(=O)OP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2524.8	Semi standard non polar	33892256
Glyceric acid 1,3-biphosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@@H](O)C(=O)OP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2615.5	Standard non polar	33892256
Glyceric acid 1,3-biphosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@@H](O)C(=O)OP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3213.7	Standard polar	33892256
Glyceric acid 1,3-biphosphate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)OC[C@@H](O)C(=O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	2550.7	Semi standard non polar	33892256
Glyceric acid 1,3-biphosphate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)OC[C@@H](O)C(=O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	2599.8	Standard non polar	33892256
Glyceric acid 1,3-biphosphate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)OC[C@@H](O)C(=O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	3220.8	Standard polar	33892256
Glyceric acid 1,3-biphosphate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(OC(=O)[C@H](O)COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2496.7	Semi standard non polar	33892256
Glyceric acid 1,3-biphosphate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(OC(=O)[C@H](O)COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2629.8	Standard non polar	33892256
Glyceric acid 1,3-biphosphate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(OC(=O)[C@H](O)COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3298.0	Standard polar	33892256
Glyceric acid 1,3-biphosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)OP(=O)(O)O	2729.4	Semi standard non polar	33892256
Glyceric acid 1,3-biphosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)OP(=O)(O)O	2752.1	Standard non polar	33892256
Glyceric acid 1,3-biphosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)OP(=O)(O)O	3105.0	Standard polar	33892256
Glyceric acid 1,3-biphosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	2734.6	Semi standard non polar	33892256
Glyceric acid 1,3-biphosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	2760.4	Standard non polar	33892256
Glyceric acid 1,3-biphosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	3132.4	Standard polar	33892256
Glyceric acid 1,3-biphosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O)O)C(=O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2687.1	Semi standard non polar	33892256
Glyceric acid 1,3-biphosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O)O)C(=O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2782.3	Standard non polar	33892256
Glyceric acid 1,3-biphosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O)O)C(=O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3177.7	Standard polar	33892256
Glyceric acid 1,3-biphosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)OC(=O)[C@H](O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2767.4	Semi standard non polar	33892256
Glyceric acid 1,3-biphosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)OC(=O)[C@H](O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2736.1	Standard non polar	33892256
Glyceric acid 1,3-biphosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)OC(=O)[C@H](O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2987.0	Standard polar	33892256
Glyceric acid 1,3-biphosphate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(O)OC[C@@H](O)C(=O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2747.1	Semi standard non polar	33892256
Glyceric acid 1,3-biphosphate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(O)OC[C@@H](O)C(=O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2757.2	Standard non polar	33892256
Glyceric acid 1,3-biphosphate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(O)OC[C@@H](O)C(=O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3009.2	Standard polar	33892256
Glyceric acid 1,3-biphosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	2953.9	Semi standard non polar	33892256
Glyceric acid 1,3-biphosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	2844.7	Standard non polar	33892256
Glyceric acid 1,3-biphosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	2951.3	Standard polar	33892256
Glyceric acid 1,3-biphosphate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2938.4	Semi standard non polar	33892256
Glyceric acid 1,3-biphosphate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2864.0	Standard non polar	33892256
Glyceric acid 1,3-biphosphate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2979.8	Standard polar	33892256
Glyceric acid 1,3-biphosphate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@@H](O)C(=O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2965.4	Semi standard non polar	33892256
Glyceric acid 1,3-biphosphate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@@H](O)C(=O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2833.2	Standard non polar	33892256
Glyceric acid 1,3-biphosphate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@@H](O)C(=O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2877.8	Standard polar	33892256
Glyceric acid 1,3-biphosphate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3154.4	Semi standard non polar	33892256
Glyceric acid 1,3-biphosphate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2949.0	Standard non polar	33892256
Glyceric acid 1,3-biphosphate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2896.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glyceric acid 1,3-biphosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9500000000-cb3071f9249ee92b7d2c	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glyceric acid 1,3-biphosphate 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 - Glyceric acid 1,3-biphosphate 10V, Positive-QTOF	splash10-014i-1950000000-2cde7b5739871a882542	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceric acid 1,3-biphosphate 20V, Positive-QTOF	splash10-014m-3910000000-72f2c46eab2036938056	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceric acid 1,3-biphosphate 40V, Positive-QTOF	splash10-000f-9500000000-c835034f0ac11618922d	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceric acid 1,3-biphosphate 10V, Negative-QTOF	splash10-03fr-6190000000-6f4870543fc6131d14a7	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceric acid 1,3-biphosphate 20V, Negative-QTOF	splash10-004i-9000000000-d9d9c6d217a255d791fd	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceric acid 1,3-biphosphate 40V, Negative-QTOF	splash10-004i-9000000000-1fef400a1ea8ca54c802	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceric acid 1,3-biphosphate 10V, Negative-QTOF	splash10-03dj-0090000000-def40aa9bb3094302ce8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceric acid 1,3-biphosphate 20V, Negative-QTOF	splash10-01r2-9040000000-374a9ff8c866f10f2f3c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceric acid 1,3-biphosphate 40V, Negative-QTOF	splash10-004i-9000000000-4bf2b9a14f4e1c8fc62a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceric acid 1,3-biphosphate 10V, Positive-QTOF	splash10-00kb-1390000000-8fe62bbfc56bf59f28a6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceric acid 1,3-biphosphate 20V, Positive-QTOF	splash10-0002-9410000000-e17767e21640a6f81532	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceric acid 1,3-biphosphate 40V, Positive-QTOF	splash10-0002-9000000000-c41dab2684b9d54afd31	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Cellular Cytoplasm

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Glycolysis
Gluconeogenesis
Glycerol Phosphate Shuttle		Not Available
Oxidative phosphorylation	Not Available
Glycogenosis, Type VII. Tarui disease		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	22007635	details
Cellular Cytoplasm	Detected and Quantified	0.4 uM	Adult (>18 years old)	Both	Normal	15882454	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Schizophrenia	22007635	details

Associated Disorders and Diseases

Disease References

Schizophrenia
Xuan J, Pan G, Qiu Y, Yang L, Su M, Liu Y, Chen J, Feng G, Fang Y, Jia W, Xing Q, He L: Metabolomic profiling to identify potential serum biomarkers for schizophrenia and risperidone action. J Proteome Res. 2011 Dec 2;10(12):5433-43. doi: 10.1021/pr2006796. Epub 2011 Nov 8. [PubMed:22007635 ]

Associated OMIM IDs

181500 (Schizophrenia)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030188

KNApSAcK ID

C00019552

Chemspider ID

Not Available

KEGG Compound ID

C00236

BioCyc ID

DPG

BiGG ID

Not Available

Wikipedia Link

1,3-Bisphosphoglyceric acid

METLIN ID

Not Available

PubChem Compound

439191

PDB ID

Not Available

ChEBI ID

16001

Food Biomarker Ontology

Not Available

VMH ID

13DPG

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Nakayama Y, Kinoshita A, Tomita M: Dynamic simulation of red blood cell metabolism and its application to the analysis of a pathological condition. Theor Biol Med Model. 2005 May 9;2:18. [PubMed:15882454 ]
Fujii H: [Red cell glycolytic intermediates]. Nihon Rinsho. 1995 Mar;53 Su Pt 2:234-8. [PubMed:8753225 ]
Sayed A, Matsuyama S, Inoue K, Alsina J, Cai F, Chen J, Inouye M: ATPase and GTPase activities copurifying with GTP-binding proteins in E. coli. J Mol Microbiol Biotechnol. 2000 Jul;2(3):261-3. [PubMed:10937433 ]
Inoue H, Moriyasu M, Hamasaki N: Metabolism of 3-phosphoglyceroyl phosphate in phosphoenolpyruvate-enriched human erythrocytes. J Biol Chem. 1987 Jun 5;262(16):7635-8. [PubMed:3584133 ]
Fabry ME, Nagel RL: Heterogeneity of red cells in the sickler: a characteristic with practical clinical and pathophysiological implications. Blood Cells. 1982;8(1):9-15. [PubMed:7115982 ]
Flachner B, Varga A, Szabo J, Barna L, Hajdu I, Gyimesi G, Zavodszky P, Vas M: Substrate-assisted movement of the catalytic Lys 215 during domain closure: site-directed mutagenesis studies of human 3-phosphoglycerate kinase. Biochemistry. 2005 Dec 27;44(51):16853-65. [PubMed:16363799 ]
Carreras J, Bartrons R, Climent F, Cusso R: Bisphosphorylated metabolites of glycerate, glucose, and fructose: functions, metabolism and molecular pathology. Clin Biochem. 1986 Dec;19(6):348-58. [PubMed:3555887 ]
Fokina KV, Dainyak MB, Nagradova NK, Muronetz VI: A study on the complexes between human erythrocyte enzymes participating in the conversions of 1,3-diphosphoglycerate. Arch Biochem Biophys. 1997 Sep 15;345(2):185-92. [PubMed:9308888 ]
Jovanovic S, Du Q, Crawford RM, Budas GR, Stagljar I, Jovanovic A: Glyceraldehyde 3-phosphate dehydrogenase serves as an accessory protein of the cardiac sarcolemmal K(ATP) channel. EMBO Rep. 2005 Sep;6(9):848-52. [PubMed:16082386 ]
Oimomi M, Yoshimura Y, Kubota S, Tanke G, Takagi K, Baba S: Effect of hydrocortisone on the synthesis of 2,3-diphosphoglycerate in human erythrocytes. Transfusion. 1982 Jul-Aug;22(4):266-8. [PubMed:7101418 ]
Joao HC, Williams RJ: The anatomy of a kinase and the control of phosphate transfer. Eur J Biochem. 1993 Aug 15;216(1):1-18. [PubMed:8365395 ]

Only showing the first 10 proteins. There are 11 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Bisphosphoglycerate mutase

General function:: Involved in catalytic activity
Specific function:: Plays a major role in regulating hemoglobin oxygen affinity by controlling the levels of its allosteric effector 2,3-bisphosphoglycerate (2,3-BPG). Also exhibits mutase (EC 5.4.2.1) and phosphatase (EC 3.1.3.13) activities.
Gene Name:: BPGM
Uniprot ID:: P07738
Molecular weight:: 30004.98

Reactions

Glyceric acid 1,3-biphosphate → 2,3-Diphosphoglyceric acid	details

Enzyme Details

2. Phosphoglycerate mutase 2

General function:: Involved in catalytic activity
Specific function:: Interconversion of 3- and 2-phosphoglycerate with 2,3-bisphosphoglycerate as the primer of the reaction. Can also catalyze the reaction of EC 5.4.2.4 (synthase) and EC 3.1.3.13 (phosphatase), but with a reduced activity.
Gene Name:: PGAM2
Uniprot ID:: P15259
Molecular weight:: 28765.96

Reactions

Glyceric acid 1,3-biphosphate → 2,3-Diphosphoglyceric acid	details

Enzyme Details

3. Probable phosphoglycerate mutase 4

General function:: Involved in catalytic activity
Specific function:: Not Available
Gene Name:: PGAM4
Uniprot ID:: Q8N0Y7
Molecular weight:: 28776.605

Reactions

Glyceric acid 1,3-biphosphate → 2,3-Diphosphoglyceric acid	details

Enzyme Details

4. Phosphoglycerate mutase 1

General function:: Involved in catalytic activity
Specific function:: Interconversion of 3- and 2-phosphoglycerate with 2,3-bisphosphoglycerate as the primer of the reaction. Can also catalyze the reaction of EC 5.4.2.4 (synthase) and EC 3.1.3.13 (phosphatase), but with a reduced activity.
Gene Name:: PGAM1
Uniprot ID:: P18669
Molecular weight:: 28803.675

Reactions

Glyceric acid 1,3-biphosphate → 2,3-Diphosphoglyceric acid	details

Enzyme Details

5. Acylphosphatase-2

General function:: Involved in acylphosphatase activity
Specific function:: Its physiological role is not yet clear.
Gene Name:: ACYP2
Uniprot ID:: P14621
Molecular weight:: 11139.52

Reactions

Glyceric acid 1,3-biphosphate + Water → 3-Phosphoglyceric acid + Phosphate	details

Enzyme Details

6. Acylphosphatase-1

General function:: Involved in acylphosphatase activity
Specific function:: Its physiological role is not yet clear.
Gene Name:: ACYP1
Uniprot ID:: P07311
Molecular weight:: 11260.84

Reactions

Glyceric acid 1,3-biphosphate + Water → 3-Phosphoglyceric acid + Phosphate	details

Enzyme Details

7. Glyceraldehyde-3-phosphate dehydrogenase, testis-specific

General function:: Involved in glyceraldehyde-3-phosphate dehydrogenase activity
Specific function:: May play an important role in regulating the switch between different pathways for energy production during spermiogenesis and in the spermatozoon. Required for sperm motility and male fertility (By similarity).
Gene Name:: GAPDHS
Uniprot ID:: O14556
Molecular weight:: 44500.835

Reactions

Glyceraldehyde 3-phosphate + Phosphate + NAD → Glyceric acid 1,3-biphosphate + NADH	details
Glyceraldehyde 3-phosphate + Phosphate + NAD → Glyceric acid 1,3-biphosphate + NADH + Hydrogen Ion	details

Enzyme Details

8. Glyceraldehyde-3-phosphate dehydrogenase

General function:: Involved in glyceraldehyde-3-phosphate dehydrogenase activity
Specific function:: Has both glyceraldehyde-3-phosphate dehydrogenase and nitrosylase activities, thereby playing a role in glycolysis and nuclear functions, respectively. Participates in nuclear events including transcription, RNA transport, DNA replication and apoptosis. Nuclear functions are probably due to the nitrosylase activity that mediates cysteine S-nitrosylation of nuclear target proteins such as SIRT1, HDAC2 and PRKDC. Modulates the organization and assembly of the cytoskeleton. Facilitates the CHP1-dependent microtubule and membrane associations through its ability to stimulate the binding of CHP1 to microtubules (By similarity). Glyceraldehyde-3-phosphate dehydrogenase is a key enzyme in glycolysis that catalyzes the first step of the pathway by converting D-glyceraldehyde 3-phosphate (G3P) into 3-phospho-D-glyceroyl phosphate. Component of the GAIT (gamma interferon-activated inhibitor of translation) complex which mediates interferon-gamma-induced transcript-selective translation inhibition in inflammation processes. Upon interferon-gamma treatment assembles into the GAIT complex which binds to stem loop-containing GAIT elements in the 3'-UTR of diverse inflammatory mRNAs (such as ceruplasmin) and suppresses their translation.
Gene Name:: GAPDH
Uniprot ID:: P04406
Molecular weight:: 31547.76

Reactions

Glyceraldehyde 3-phosphate + Phosphate + NAD → Glyceric acid 1,3-biphosphate + NADH	details
Glyceraldehyde 3-phosphate + Phosphate + NAD → Glyceric acid 1,3-biphosphate + NADH + Hydrogen Ion	details

Enzyme Details

9. Phosphoglycerate kinase 2

General function:: Carbohydrate transport and metabolism
Specific function:: Not Available
Gene Name:: PGK2
Uniprot ID:: P07205
Molecular weight:: 44795.79

Reactions

Adenosine triphosphate + 3-Phosphoglyceric acid → ADP + Glyceric acid 1,3-biphosphate	details

Enzyme Details

10. Phosphoglycerate kinase 1

General function:: Involved in phosphoglycerate kinase activity
Specific function:: In addition to its role as a glycolytic enzyme, it seems that PGK-1 acts as a polymerase alpha cofactor protein (primer recognition protein).
Gene Name:: PGK1
Uniprot ID:: P00558
Molecular weight:: 44614.36

Reactions

Adenosine triphosphate + 3-Phosphoglyceric acid → ADP + Glyceric acid 1,3-biphosphate	details

Only showing the first 10 proteins. There are 11 proteins in total.

Show all enzymes and transporters

Showing metabocard for Glyceric acid 1,3-biphosphate (HMDB0001270)

MOL for HMDB0001270 (Glyceric acid 1,3-biphosphate)

3D MOL for HMDB0001270 (Glyceric acid 1,3-biphosphate)

3D SDF for HMDB0001270 (Glyceric acid 1,3-biphosphate)

3D-SDF for HMDB0001270 (Glyceric acid 1,3-biphosphate)

PDB for HMDB0001270 (Glyceric acid 1,3-biphosphate)

3D PDB for HMDB0001270 (Glyceric acid 1,3-biphosphate)

SMILES for HMDB0001270 (Glyceric acid 1,3-biphosphate)

INCHI for HMDB0001270 (Glyceric acid 1,3-biphosphate)

Structure for HMDB0001270 (Glyceric acid 1,3-biphosphate)

3D Structure for HMDB0001270 (Glyceric acid 1,3-biphosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

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