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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-05-22 14:17:31 UTC

Update Date

2023-02-21 17:16:02 UTC

HMDB ID

HMDB0002006

Secondary Accession Numbers

HMDB02006

Metabolite Identification

Common Name

2,3-Diaminopropionic acid

Description

2,3-Diaminopropionic acid, also known as L-2,3-diaminopropanoate or Dpr, belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. 2,3-Diaminopropionic acid is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. 2,3-Diaminopropionic acid (2,3-diaminopropionate) is a non-proteinogenic amino acid found in certain secondary metabolites, including zwittermicin A and tuberactinomycin.2,3-Diaminopropionate is formed by the pyridoxal phosphate (PLP) mediated amination of serine. 2,3-Diaminopropionic acid exists in all living organisms, ranging from bacteria to humans.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Dpr	ChEBI
L-2,3-Diaminopropanoate	ChEBI
L-2,3-Diaminopropanoic acid	ChEBI
L-2,3-Diaminopropionate	ChEBI
L-2,3-Diaminopropionic acid	ChEBI
3-Amino-L-alanine	Kegg
(S)-2,3-Diaminopropanoate	Kegg
(S)-2,3-Diaminopropanoic acid	Generator
2,3-Diaminopropionate	Generator
2,3-Diaminopropanoic acid	MeSH
2,3-Diaminopropionic acid, (D)-isomer	MeSH
2,3-Diaminopropionic acid, (DL)-isomer	MeSH
2,3-Diaminopropionic acid, (DL)-isomer, monohydrochloride	MeSH
2,3-Diaminopropionic acid, (L)-isomer	MeSH
2,3-Diaminopropionic acid, (L)-isomer, monohydrochloride	MeSH
2-Amino-beta-alanine	MeSH
3-Aminoalanine	MeSH
alpha,beta-Diaminopropionic acid	MeSH
beta-Aminoalanine	MeSH
(2S)-2,3-Diaminopropanoate	HMDB
(2S)-2,3-Diaminopropanoic acid	HMDB
2,3-Diamino-propionate	Generator, HMDB
2,3-Diaminopropionic acid	MeSH

Chemical Formula

C₃H₈N₂O₂

Average Molecular Weight

104.1078

Monoisotopic Molecular Weight

104.05857751

IUPAC Name

(2S)-2,3-diaminopropanoic acid

Traditional Name

L-2,3-diaminopropionic acid

CAS Registry Number

4033-39-0

SMILES

NC[C@H](N)C(O)=O

InChI Identifier

InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1

InChI Key

PECYZEOJVXMISF-REOHCLBHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

L-alpha-amino acids

Alternative Parents

Substituents

L-alpha-amino acid
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Amine
Organic oxide
Hydrocarbon derivative
Organopnictogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Primary aliphatic amine
Organic nitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

non-proteinogenic L-alpha-amino acid (CHEBI:16303 )
L-alanine derivative (CHEBI:16303 )
3-aminoalanine (CHEBI:16303 )
Amino fatty acids (LMFA01100051 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0002006)

Excreta

Biofluid or Excreta

Urine (PMID: 19309105)

Cellular substructure

Cytoplasm (HMDB: HMDB0002006)

Source

Endogenous

Endogenous (HMDB: HMDB0002006)

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

Not Available

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

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	Not Available	118.9	http://allccs.zhulab.cn/database/detail?ID=AllCCS00002058
[M+H]+	Not Available	138.1	http://allccs.zhulab.cn/database/detail?ID=AllCCS00002058

Predicted Molecular Properties

Property	Value	Source
Water Solubility	352 g/L	ALOGPS
logP	-3.9	ALOGPS
logP	-4	ChemAxon
logS	0.53	ALOGPS
pKa (Strongest Acidic)	2.1	ChemAxon
pKa (Strongest Basic)	9.57	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	89.34 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	23.7 m³·mol⁻¹	ChemAxon
Polarizability	9.88 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]+	120.965	31661259
DarkChem	[M-H]-	115.37	31661259
DeepCCS	[M+H]+	120.463	30932474
DeepCCS	[M-H]-	117.663	30932474
DeepCCS	[M-2H]-	154.121	30932474
DeepCCS	[M+Na]+	128.77	30932474
AllCCS	[M+H]+	127.2	32859911
AllCCS	[M+H-H2O]+	123.0	32859911
AllCCS	[M+NH4]+	131.2	32859911
AllCCS	[M+Na]+	132.4	32859911
AllCCS	[M-H]-	119.8	32859911
AllCCS	[M+Na-2H]-	123.7	32859911
AllCCS	[M+HCOO]-	127.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,3-Diaminopropionic acid	NC[C@H](N)C(O)=O	1828.8	Standard polar	33892256
2,3-Diaminopropionic acid	NC[C@H](N)C(O)=O	1112.7	Standard non polar	33892256
2,3-Diaminopropionic acid	NC[C@H](N)C(O)=O	1627.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,3-Diaminopropionic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H](N)CN	1228.2	Semi standard non polar	33892256
2,3-Diaminopropionic acid,1TMS,isomer #2	C[Si](C)(C)NC[C@H](N)C(=O)O	1363.4	Semi standard non polar	33892256
2,3-Diaminopropionic acid,1TMS,isomer #3	C[Si](C)(C)N[C@@H](CN)C(=O)O	1326.3	Semi standard non polar	33892256
2,3-Diaminopropionic acid,2TMS,isomer #1	C[Si](C)(C)N[C@@H](CN)C(=O)O[Si](C)(C)C	1353.7	Semi standard non polar	33892256
2,3-Diaminopropionic acid,2TMS,isomer #1	C[Si](C)(C)N[C@@H](CN)C(=O)O[Si](C)(C)C	1317.6	Standard non polar	33892256
2,3-Diaminopropionic acid,2TMS,isomer #1	C[Si](C)(C)N[C@@H](CN)C(=O)O[Si](C)(C)C	2053.5	Standard polar	33892256
2,3-Diaminopropionic acid,2TMS,isomer #2	C[Si](C)(C)NC[C@H](N)C(=O)O[Si](C)(C)C	1342.4	Semi standard non polar	33892256
2,3-Diaminopropionic acid,2TMS,isomer #2	C[Si](C)(C)NC[C@H](N)C(=O)O[Si](C)(C)C	1358.9	Standard non polar	33892256
2,3-Diaminopropionic acid,2TMS,isomer #2	C[Si](C)(C)NC[C@H](N)C(=O)O[Si](C)(C)C	2071.2	Standard polar	33892256
2,3-Diaminopropionic acid,2TMS,isomer #3	C[Si](C)(C)NC[C@H](N[Si](C)(C)C)C(=O)O	1448.2	Semi standard non polar	33892256
2,3-Diaminopropionic acid,2TMS,isomer #3	C[Si](C)(C)NC[C@H](N[Si](C)(C)C)C(=O)O	1382.5	Standard non polar	33892256
2,3-Diaminopropionic acid,2TMS,isomer #3	C[Si](C)(C)NC[C@H](N[Si](C)(C)C)C(=O)O	1895.2	Standard polar	33892256
2,3-Diaminopropionic acid,2TMS,isomer #4	C[Si](C)(C)N(C[C@H](N)C(=O)O)[Si](C)(C)C	1541.4	Semi standard non polar	33892256
2,3-Diaminopropionic acid,2TMS,isomer #4	C[Si](C)(C)N(C[C@H](N)C(=O)O)[Si](C)(C)C	1467.7	Standard non polar	33892256
2,3-Diaminopropionic acid,2TMS,isomer #4	C[Si](C)(C)N(C[C@H](N)C(=O)O)[Si](C)(C)C	2348.2	Standard polar	33892256
2,3-Diaminopropionic acid,2TMS,isomer #5	C[Si](C)(C)N([C@@H](CN)C(=O)O)[Si](C)(C)C	1485.2	Semi standard non polar	33892256
2,3-Diaminopropionic acid,2TMS,isomer #5	C[Si](C)(C)N([C@@H](CN)C(=O)O)[Si](C)(C)C	1432.4	Standard non polar	33892256
2,3-Diaminopropionic acid,2TMS,isomer #5	C[Si](C)(C)N([C@@H](CN)C(=O)O)[Si](C)(C)C	1998.3	Standard polar	33892256
2,3-Diaminopropionic acid,3TMS,isomer #1	C[Si](C)(C)NC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1439.0	Semi standard non polar	33892256
2,3-Diaminopropionic acid,3TMS,isomer #1	C[Si](C)(C)NC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1470.2	Standard non polar	33892256
2,3-Diaminopropionic acid,3TMS,isomer #1	C[Si](C)(C)NC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1606.1	Standard polar	33892256
2,3-Diaminopropionic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CN)N([Si](C)(C)C)[Si](C)(C)C	1506.9	Semi standard non polar	33892256
2,3-Diaminopropionic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CN)N([Si](C)(C)C)[Si](C)(C)C	1518.9	Standard non polar	33892256
2,3-Diaminopropionic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CN)N([Si](C)(C)C)[Si](C)(C)C	1793.7	Standard polar	33892256
2,3-Diaminopropionic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@H](N)CN([Si](C)(C)C)[Si](C)(C)C	1558.0	Semi standard non polar	33892256
2,3-Diaminopropionic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@H](N)CN([Si](C)(C)C)[Si](C)(C)C	1594.7	Standard non polar	33892256
2,3-Diaminopropionic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@H](N)CN([Si](C)(C)C)[Si](C)(C)C	1861.8	Standard polar	33892256
2,3-Diaminopropionic acid,3TMS,isomer #4	C[Si](C)(C)N[C@@H](CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	1626.4	Semi standard non polar	33892256
2,3-Diaminopropionic acid,3TMS,isomer #4	C[Si](C)(C)N[C@@H](CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	1574.3	Standard non polar	33892256
2,3-Diaminopropionic acid,3TMS,isomer #4	C[Si](C)(C)N[C@@H](CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	1791.0	Standard polar	33892256
2,3-Diaminopropionic acid,3TMS,isomer #5	C[Si](C)(C)NC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1594.3	Semi standard non polar	33892256
2,3-Diaminopropionic acid,3TMS,isomer #5	C[Si](C)(C)NC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1551.1	Standard non polar	33892256
2,3-Diaminopropionic acid,3TMS,isomer #5	C[Si](C)(C)NC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1722.9	Standard polar	33892256
2,3-Diaminopropionic acid,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	1632.2	Semi standard non polar	33892256
2,3-Diaminopropionic acid,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	1644.3	Standard non polar	33892256
2,3-Diaminopropionic acid,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	1603.8	Standard polar	33892256
2,3-Diaminopropionic acid,4TMS,isomer #2	C[Si](C)(C)NC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1606.3	Semi standard non polar	33892256
2,3-Diaminopropionic acid,4TMS,isomer #2	C[Si](C)(C)NC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1617.1	Standard non polar	33892256
2,3-Diaminopropionic acid,4TMS,isomer #2	C[Si](C)(C)NC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1578.3	Standard polar	33892256
2,3-Diaminopropionic acid,4TMS,isomer #3	C[Si](C)(C)N(C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1746.7	Semi standard non polar	33892256
2,3-Diaminopropionic acid,4TMS,isomer #3	C[Si](C)(C)N(C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1724.0	Standard non polar	33892256
2,3-Diaminopropionic acid,4TMS,isomer #3	C[Si](C)(C)N(C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1697.0	Standard polar	33892256
2,3-Diaminopropionic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1871.8	Semi standard non polar	33892256
2,3-Diaminopropionic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1767.9	Standard non polar	33892256
2,3-Diaminopropionic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1581.1	Standard polar	33892256
2,3-Diaminopropionic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CN	1474.8	Semi standard non polar	33892256
2,3-Diaminopropionic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC[C@H](N)C(=O)O	1600.8	Semi standard non polar	33892256
2,3-Diaminopropionic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CN)C(=O)O	1586.7	Semi standard non polar	33892256
2,3-Diaminopropionic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CN)C(=O)O[Si](C)(C)C(C)(C)C	1790.5	Semi standard non polar	33892256
2,3-Diaminopropionic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CN)C(=O)O[Si](C)(C)C(C)(C)C	1762.1	Standard non polar	33892256
2,3-Diaminopropionic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CN)C(=O)O[Si](C)(C)C(C)(C)C	2109.7	Standard polar	33892256
2,3-Diaminopropionic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C	1810.1	Semi standard non polar	33892256
2,3-Diaminopropionic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C	1804.7	Standard non polar	33892256
2,3-Diaminopropionic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C	2158.7	Standard polar	33892256
2,3-Diaminopropionic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O	1937.9	Semi standard non polar	33892256
2,3-Diaminopropionic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O	1819.1	Standard non polar	33892256
2,3-Diaminopropionic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O	2016.9	Standard polar	33892256
2,3-Diaminopropionic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	1965.0	Semi standard non polar	33892256
2,3-Diaminopropionic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	1889.7	Standard non polar	33892256
2,3-Diaminopropionic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	2291.9	Standard polar	33892256
2,3-Diaminopropionic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N([C@@H](CN)C(=O)O)[Si](C)(C)C(C)(C)C	1915.6	Semi standard non polar	33892256
2,3-Diaminopropionic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N([C@@H](CN)C(=O)O)[Si](C)(C)C(C)(C)C	1841.3	Standard non polar	33892256
2,3-Diaminopropionic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N([C@@H](CN)C(=O)O)[Si](C)(C)C(C)(C)C	2025.4	Standard polar	33892256
2,3-Diaminopropionic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2076.8	Semi standard non polar	33892256
2,3-Diaminopropionic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2083.3	Standard non polar	33892256
2,3-Diaminopropionic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	1987.9	Standard polar	33892256
2,3-Diaminopropionic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2142.9	Semi standard non polar	33892256
2,3-Diaminopropionic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2129.1	Standard non polar	33892256
2,3-Diaminopropionic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2048.0	Standard polar	33892256
2,3-Diaminopropionic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2183.9	Semi standard non polar	33892256
2,3-Diaminopropionic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2194.8	Standard non polar	33892256
2,3-Diaminopropionic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2117.8	Standard polar	33892256
2,3-Diaminopropionic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2282.2	Semi standard non polar	33892256
2,3-Diaminopropionic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2171.5	Standard non polar	33892256
2,3-Diaminopropionic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2090.3	Standard polar	33892256
2,3-Diaminopropionic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2250.4	Semi standard non polar	33892256
2,3-Diaminopropionic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2157.9	Standard non polar	33892256
2,3-Diaminopropionic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2045.2	Standard polar	33892256
2,3-Diaminopropionic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2494.7	Semi standard non polar	33892256
2,3-Diaminopropionic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2401.7	Standard non polar	33892256
2,3-Diaminopropionic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2095.2	Standard polar	33892256
2,3-Diaminopropionic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2465.0	Semi standard non polar	33892256
2,3-Diaminopropionic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2381.0	Standard non polar	33892256
2,3-Diaminopropionic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2079.3	Standard polar	33892256
2,3-Diaminopropionic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2571.4	Semi standard non polar	33892256
2,3-Diaminopropionic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2477.7	Standard non polar	33892256
2,3-Diaminopropionic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2123.4	Standard polar	33892256
2,3-Diaminopropionic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2850.5	Semi standard non polar	33892256
2,3-Diaminopropionic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2673.3	Standard non polar	33892256
2,3-Diaminopropionic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2162.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Diaminopropionic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-053r-9000000000-c5fc8b7f3049c78db259	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Diaminopropionic acid GC-MS (1 TMS) - 70eV, Positive	splash10-0089-9400000000-ac9c548fe4984f658b4d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Diaminopropionic acid 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,3-Diaminopropionic acid Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-000i-9100000000-0d9790594001471b30ed	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,3-Diaminopropionic acid Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-00di-9100000000-afc3c837d4193aee8288	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,3-Diaminopropionic acid Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-0pi9-9700000000-9694425dfef5b5a9b6a8	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,3-Diaminopropionic acid 20V, Negative-QTOF	splash10-0ab9-9000000000-47e5a6d43d4dd903ad2a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,3-Diaminopropionic acid 10V, Negative-QTOF	splash10-0umi-9200000000-cdbef0d4f417da3f4d68	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,3-Diaminopropionic acid 40V, Negative-QTOF	splash10-0pb9-9500000000-453d4ec5b3b3fffa75c0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,3-Diaminopropionic acid 35V, Negative-QTOF	splash10-0uk9-9700000000-556093b8c1142db10ca3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,3-Diaminopropionic acid 40V, Positive-QTOF	splash10-0006-9000000000-28b689d61557d0156a33	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,3-Diaminopropionic acid 20V, Positive-QTOF	splash10-0006-9000000000-729b5b8797f416bce213	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,3-Diaminopropionic acid 10V, Positive-QTOF	splash10-052r-9000000000-b1c23d0d8fa20eb4b050	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,3-Diaminopropionic acid 40V, Positive-QTOF	splash10-0006-9000000000-2079e63ab371d840a83b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,3-Diaminopropionic acid 20V, Positive-QTOF	splash10-052f-9000000000-3f1fb8b7029a044c119e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,3-Diaminopropionic acid 10V, Positive-QTOF	splash10-052r-9000000000-168277f796b98136571f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,3-Diaminopropionic acid 20V, Positive-QTOF	splash10-0006-9000000000-deccf086827986dca60b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,3-Diaminopropionic acid 10V, Positive-QTOF	splash10-000i-9000000000-bf1eba665b4e9f152c2f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,3-Diaminopropionic acid 40V, Positive-QTOF	splash10-0006-9000000000-89f7476682642125bf80	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Diaminopropionic acid 10V, Positive-QTOF	splash10-0a4r-9300000000-ab5e7bbdd93c33708014	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Diaminopropionic acid 20V, Positive-QTOF	splash10-0a4l-9000000000-9a0039635b417ed57505	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Diaminopropionic acid 40V, Positive-QTOF	splash10-0006-9000000000-092731a1c0c67993ca40	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Diaminopropionic acid 10V, Negative-QTOF	splash10-0udi-3900000000-06bcb0fa2d300aaf959b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Diaminopropionic acid 20V, Negative-QTOF	splash10-0udr-9800000000-aa154fa977a53ab8cfad	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Diaminopropionic acid 40V, Negative-QTOF	splash10-0abl-9000000000-a1904446aa10d46b7228	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Diaminopropionic acid 10V, Positive-QTOF	splash10-0a4i-9100000000-bf29a0689dc1d006323e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Diaminopropionic acid 20V, Positive-QTOF	splash10-0a4l-9000000000-8630c46c35decca03a43	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Diaminopropionic acid 40V, Positive-QTOF	splash10-0006-9000000000-7df0d544cdfbca8fa883	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)	2012-12-05	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	2012-12-05	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

Cytoplasm (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Detected and Quantified	<1 nmol/mmol creatinine	Adult (>18 years old)	Both	Normal	19309105	details

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

FDB022790

KNApSAcK ID

Not Available

Chemspider ID

87849

KEGG Compound ID

C03401

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

2,3-Diaminopropionic_acid

METLIN ID

6429

PubChem Compound

97328

PDB ID

Not Available

ChEBI ID

16303

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Cheema PS, Malathi K, Padmanaban G, Sarma PS: The neurotoxicity of beta-N-oxalyl-L-alphabeta-diaminopropionic acid, the neurotoxin from the pulse Lathyrus sativus. Biochem J. 1969 Mar;112(1):29-33. [PubMed:5774501 ]

Showing metabocard for 2,3-Diaminopropionic acid (HMDB0002006)

MOL for HMDB0002006 (2,3-Diaminopropionic acid)

3D MOL for HMDB0002006 (2,3-Diaminopropionic acid)

3D SDF for HMDB0002006 (2,3-Diaminopropionic acid)

3D-SDF for HMDB0002006 (2,3-Diaminopropionic acid)

PDB for HMDB0002006 (2,3-Diaminopropionic acid)

3D PDB for HMDB0002006 (2,3-Diaminopropionic acid)

SMILES for HMDB0002006 (2,3-Diaminopropionic acid)

INCHI for HMDB0002006 (2,3-Diaminopropionic acid)

Structure for HMDB0002006 (2,3-Diaminopropionic acid)

3D Structure for HMDB0002006 (2,3-Diaminopropionic acid)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra