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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:56:21 UTC

Update Date

2021-09-26 22:54:37 UTC

HMDB ID

HMDB0245891

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Hydroxy-L-aspartic acid

Description

3-hydroxyaspartic acid, also known as 3-aminomalic acid or 3-aminomalate, belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review a significant number of articles have been published on 3-hydroxyaspartic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-hydroxy-l-aspartic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Hydroxy-L-aspartic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Aminomalic acid	ChEBI
beta-Hydroxyaspartic acid	ChEBI
3-Aminomalate	Generator
b-Hydroxyaspartate	Generator
b-Hydroxyaspartic acid	Generator
beta-Hydroxyaspartate	Generator
Β-hydroxyaspartate	Generator
Β-hydroxyaspartic acid	Generator
3-Hydroxyaspartate	Generator
3-Hydroxyaspartic acid, (erythro)-isomer	MeSH, HMDB
3-Hydroxyaspartic acid, (erythro-D)-isomer	MeSH, HMDB
3-Hydroxyaspartic acid, (erythro-DL)-isomer	MeSH, HMDB
3-Hydroxyaspartic acid, (erythro-L)-isomer	MeSH, HMDB
3-Hydroxyaspartic acid, (threo-DL)-isomer	MeSH, HMDB
3-Hydroxyaspartic acid, (threo-L)-isomer	MeSH, HMDB
DL-threo-3-Hydroxyaspartic acid	MeSH, HMDB
L-erythro-3-Hydroxyaspartate	MeSH, HMDB
L-threo-beta-Hydroxyaspartic acid	MeSH, HMDB
erythro-beta-Hydroxyaspartic acid	MeSH, HMDB
threo-THA	MeSH, HMDB
threo-beta-Aspartate	MeSH, HMDB
threo-Hydroxyaspartic acid	MeSH, HMDB
3-Hydroxy-L-aspartate	Generator

Chemical Formula

C₄H₇NO₅

Average Molecular Weight

149.102

Monoisotopic Molecular Weight

149.032422329

IUPAC Name

2-amino-3-hydroxybutanedioic acid

Traditional Name

β-hydroxyaspartic acid

CAS Registry Number

Not Available

SMILES

NC(C(O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)

InChI Key

YYLQUHNPNCGKJQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Aspartic acid and derivatives

Alternative Parents

Substituents

Aspartic acid or derivatives
Alpha-amino acid
Beta-hydroxy acid
Short-chain hydroxy acid
Alpha-hydroxy acid
Dicarboxylic acid or derivatives
Fatty acid
Hydroxy acid
Monosaccharide
Amino acid
Secondary alcohol
Carboxylic acid
Alcohol
Organonitrogen compound
Organooxygen compound
Primary aliphatic amine
Primary amine
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

C4-dicarboxylic acid (CHEBI:83981 )
amino dicarboxylic acid (CHEBI:83981 )
hydroxy-amino acid (CHEBI:83981 )
aspartic acid derivative (CHEBI:83981 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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
logP	-3.4	ALOGPS
logP	-4.4	ChemAxon
logS	-0.13	ALOGPS
pKa (Strongest Acidic)	2.57	ChemAxon
pKa (Strongest Basic)	9.08	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	120.85 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	27.87 m³·mol⁻¹	ChemAxon
Polarizability	11.8 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]+	124.124	30932474
DeepCCS	[M-H]-	120.548	30932474
DeepCCS	[M-2H]-	157.899	30932474
DeepCCS	[M+Na]+	132.928	30932474
AllCCS	[M+H]+	134.6	32859911
AllCCS	[M+H-H2O]+	130.6	32859911
AllCCS	[M+NH4]+	138.3	32859911
AllCCS	[M+Na]+	139.4	32859911
AllCCS	[M-H]-	122.5	32859911
AllCCS	[M+Na-2H]-	124.6	32859911
AllCCS	[M+HCOO]-	127.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Hydroxy-L-aspartic acid	NC(C(O)C(O)=O)C(O)=O	1175.4	Standard non polar	33892256
3-Hydroxy-L-aspartic acid	NC(C(O)C(O)=O)C(O)=O	1826.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Hydroxy-L-aspartic acid,1TMS,isomer #1	C[Si](C)(C)OC(C(=O)O)C(N)C(=O)O	1500.5	Semi standard non polar	33892256
3-Hydroxy-L-aspartic acid,1TMS,isomer #1	C[Si](C)(C)OC(C(=O)O)C(N)C(=O)O	1426.8	Standard non polar	33892256
3-Hydroxy-L-aspartic acid,1TMS,isomer #1	C[Si](C)(C)OC(C(=O)O)C(N)C(=O)O	2940.8	Standard polar	33892256
3-Hydroxy-L-aspartic acid,1TMS,isomer #4	C[Si](C)(C)NC(C(=O)O)C(O)C(=O)O	1538.5	Semi standard non polar	33892256
3-Hydroxy-L-aspartic acid,1TMS,isomer #4	C[Si](C)(C)NC(C(=O)O)C(O)C(=O)O	1399.6	Standard non polar	33892256
3-Hydroxy-L-aspartic acid,1TMS,isomer #4	C[Si](C)(C)NC(C(=O)O)C(O)C(=O)O	2890.5	Standard polar	33892256
3-Hydroxy-L-aspartic acid,2TMS,isomer #4	C[Si](C)(C)OC(=O)C(N)C(O)C(=O)O[Si](C)(C)C	1503.0	Semi standard non polar	33892256
3-Hydroxy-L-aspartic acid,2TMS,isomer #4	C[Si](C)(C)OC(=O)C(N)C(O)C(=O)O[Si](C)(C)C	1528.6	Standard non polar	33892256
3-Hydroxy-L-aspartic acid,2TMS,isomer #4	C[Si](C)(C)OC(=O)C(N)C(O)C(=O)O[Si](C)(C)C	2367.4	Standard polar	33892256
3-Hydroxy-L-aspartic acid,2TMS,isomer #5	C[Si](C)(C)NC(C(=O)O)C(O)C(=O)O[Si](C)(C)C	1586.7	Semi standard non polar	33892256
3-Hydroxy-L-aspartic acid,2TMS,isomer #5	C[Si](C)(C)NC(C(=O)O)C(O)C(=O)O[Si](C)(C)C	1497.3	Standard non polar	33892256
3-Hydroxy-L-aspartic acid,2TMS,isomer #5	C[Si](C)(C)NC(C(=O)O)C(O)C(=O)O[Si](C)(C)C	2247.5	Standard polar	33892256
3-Hydroxy-L-aspartic acid,2TMS,isomer #6	C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C(O)C(=O)O	1576.8	Semi standard non polar	33892256
3-Hydroxy-L-aspartic acid,2TMS,isomer #6	C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C(O)C(=O)O	1520.7	Standard non polar	33892256
3-Hydroxy-L-aspartic acid,2TMS,isomer #6	C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C(O)C(=O)O	2188.8	Standard polar	33892256
3-Hydroxy-L-aspartic acid,2TMS,isomer #7	C[Si](C)(C)N(C(C(=O)O)C(O)C(=O)O)[Si](C)(C)C	1776.3	Semi standard non polar	33892256
3-Hydroxy-L-aspartic acid,2TMS,isomer #7	C[Si](C)(C)N(C(C(=O)O)C(O)C(=O)O)[Si](C)(C)C	1581.6	Standard non polar	33892256
3-Hydroxy-L-aspartic acid,2TMS,isomer #7	C[Si](C)(C)N(C(C(=O)O)C(O)C(=O)O)[Si](C)(C)C	2400.6	Standard polar	33892256
3-Hydroxy-L-aspartic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1587.6	Semi standard non polar	33892256
3-Hydroxy-L-aspartic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1616.6	Standard non polar	33892256
3-Hydroxy-L-aspartic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2059.1	Standard polar	33892256
3-Hydroxy-L-aspartic acid,3TMS,isomer #3	C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O	1638.9	Semi standard non polar	33892256
3-Hydroxy-L-aspartic acid,3TMS,isomer #3	C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O	1645.3	Standard non polar	33892256
3-Hydroxy-L-aspartic acid,3TMS,isomer #3	C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O	1912.9	Standard polar	33892256
3-Hydroxy-L-aspartic acid,3TMS,isomer #5	C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C(O)C(=O)O[Si](C)(C)C	1626.1	Semi standard non polar	33892256
3-Hydroxy-L-aspartic acid,3TMS,isomer #5	C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C(O)C(=O)O[Si](C)(C)C	1597.7	Standard non polar	33892256
3-Hydroxy-L-aspartic acid,3TMS,isomer #5	C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C(O)C(=O)O[Si](C)(C)C	1912.3	Standard polar	33892256
3-Hydroxy-L-aspartic acid,4TMS,isomer #1	C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1708.9	Semi standard non polar	33892256
3-Hydroxy-L-aspartic acid,4TMS,isomer #1	C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1701.9	Standard non polar	33892256
3-Hydroxy-L-aspartic acid,4TMS,isomer #1	C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1731.2	Standard polar	33892256
3-Hydroxy-L-aspartic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1795.1	Semi standard non polar	33892256
3-Hydroxy-L-aspartic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1749.8	Standard non polar	33892256
3-Hydroxy-L-aspartic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1899.1	Standard polar	33892256
3-Hydroxy-L-aspartic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(C(O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1789.7	Semi standard non polar	33892256
3-Hydroxy-L-aspartic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(C(O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1765.3	Standard non polar	33892256
3-Hydroxy-L-aspartic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(C(O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1876.6	Standard polar	33892256
3-Hydroxy-L-aspartic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(O)C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1805.6	Semi standard non polar	33892256
3-Hydroxy-L-aspartic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(O)C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1736.4	Standard non polar	33892256
3-Hydroxy-L-aspartic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(O)C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1843.4	Standard polar	33892256
3-Hydroxy-L-aspartic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1870.4	Semi standard non polar	33892256
3-Hydroxy-L-aspartic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1829.0	Standard non polar	33892256
3-Hydroxy-L-aspartic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1751.3	Standard polar	33892256
3-Hydroxy-L-aspartic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(N)C(=O)O	1984.5	Semi standard non polar	33892256
3-Hydroxy-L-aspartic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(N)C(=O)O	1961.8	Standard non polar	33892256
3-Hydroxy-L-aspartic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(N)C(=O)O	2523.5	Standard polar	33892256
3-Hydroxy-L-aspartic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(N)C(O)C(=O)O[Si](C)(C)C(C)(C)C	1951.3	Semi standard non polar	33892256
3-Hydroxy-L-aspartic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(N)C(O)C(=O)O[Si](C)(C)C(C)(C)C	1954.2	Standard non polar	33892256
3-Hydroxy-L-aspartic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(N)C(O)C(=O)O[Si](C)(C)C(C)(C)C	2459.8	Standard polar	33892256
3-Hydroxy-L-aspartic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(=O)O	2036.2	Semi standard non polar	33892256
3-Hydroxy-L-aspartic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(=O)O	1924.6	Standard non polar	33892256
3-Hydroxy-L-aspartic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(=O)O	2317.6	Standard polar	33892256
3-Hydroxy-L-aspartic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(=O)O[Si](C)(C)C(C)(C)C	2252.1	Semi standard non polar	33892256
3-Hydroxy-L-aspartic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(=O)O[Si](C)(C)C(C)(C)C	2209.6	Standard non polar	33892256
3-Hydroxy-L-aspartic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(=O)O[Si](C)(C)C(C)(C)C	2274.7	Standard polar	33892256
3-Hydroxy-L-aspartic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2417.9	Semi standard non polar	33892256
3-Hydroxy-L-aspartic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2261.3	Standard non polar	33892256
3-Hydroxy-L-aspartic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2326.7	Standard polar	33892256
3-Hydroxy-L-aspartic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(C(O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2407.4	Semi standard non polar	33892256
3-Hydroxy-L-aspartic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(C(O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2262.0	Standard non polar	33892256
3-Hydroxy-L-aspartic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(C(O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2330.2	Standard polar	33892256
3-Hydroxy-L-aspartic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2451.7	Semi standard non polar	33892256
3-Hydroxy-L-aspartic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2447.1	Standard non polar	33892256
3-Hydroxy-L-aspartic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2289.5	Standard polar	33892256
3-Hydroxy-L-aspartic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2624.2	Semi standard non polar	33892256
3-Hydroxy-L-aspartic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2508.5	Standard non polar	33892256
3-Hydroxy-L-aspartic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2328.8	Standard polar	33892256
3-Hydroxy-L-aspartic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(C(O[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2628.0	Semi standard non polar	33892256
3-Hydroxy-L-aspartic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(C(O[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2495.1	Standard non polar	33892256
3-Hydroxy-L-aspartic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(C(O[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2318.4	Standard polar	33892256
3-Hydroxy-L-aspartic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(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	2637.4	Semi standard non polar	33892256
3-Hydroxy-L-aspartic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(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	2510.0	Standard non polar	33892256
3-Hydroxy-L-aspartic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(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	2301.7	Standard polar	33892256
3-Hydroxy-L-aspartic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(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	2858.3	Semi standard non polar	33892256
3-Hydroxy-L-aspartic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(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	2717.9	Standard non polar	33892256
3-Hydroxy-L-aspartic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(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	2350.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-L-aspartic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-054o-9100000000-1e614335153880d1fae7	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-L-aspartic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-L-aspartic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-L-aspartic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-L-aspartic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-L-aspartic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-L-aspartic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-L-aspartic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-L-aspartic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-L-aspartic acid GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-L-aspartic acid GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-L-aspartic acid GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-L-aspartic acid GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-L-aspartic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-L-aspartic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-L-aspartic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-L-aspartic acid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-L-aspartic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-L-aspartic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-L-aspartic acid GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-L-aspartic acid GC-MS (TBDMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-L-aspartic acid GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-L-aspartic acid GC-MS (TBDMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-L-aspartic acid GC-MS (TBDMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-L-aspartic acid GC-MS (TBDMS_3_4) - 70eV, Positive	Not Available	2021-11-03	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 - 3-Hydroxy-L-aspartic acid 10V, Positive-QTOF	splash10-0fl0-8900000000-af9a66d39a99c5cf16c8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-L-aspartic acid 20V, Positive-QTOF	splash10-059i-9200000000-4e3663e70ca5f9ab2746	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-L-aspartic acid 40V, Positive-QTOF	splash10-0a4i-9000000000-7938d6d6a9c3d96b3bbb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-L-aspartic acid 10V, Negative-QTOF	splash10-0udj-2900000000-d32fbe8366fcb4ef37fb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-L-aspartic acid 20V, Negative-QTOF	splash10-0fk9-9300000000-15fa6a395e2a7b1b3f0b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-L-aspartic acid 40V, Negative-QTOF	splash10-00di-9000000000-859461f2a930f5b700a7	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	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

Not Available

KNApSAcK ID

C00018064

Chemspider ID

5232

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

83981

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1499651

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 3-Hydroxy-L-aspartic acid (HMDB0245891)

MOL for HMDB0245891 (3-Hydroxy-L-aspartic acid)

3D MOL for HMDB0245891 (3-Hydroxy-L-aspartic acid)

3D SDF for HMDB0245891 (3-Hydroxy-L-aspartic acid)

3D-SDF for HMDB0245891 (3-Hydroxy-L-aspartic acid)

PDB for HMDB0245891 (3-Hydroxy-L-aspartic acid)

3D PDB for HMDB0245891 (3-Hydroxy-L-aspartic acid)

SMILES for HMDB0245891 (3-Hydroxy-L-aspartic acid)

INCHI for HMDB0245891 (3-Hydroxy-L-aspartic acid)

Structure for HMDB0245891 (3-Hydroxy-L-aspartic acid)

3D Structure for HMDB0245891 (3-Hydroxy-L-aspartic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra