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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2014-10-08 15:56:25 UTC

Update Date

2023-02-21 17:30:31 UTC

HMDB ID

HMDB0061877

Secondary Accession Numbers

HMDB61877

Metabolite Identification

Common Name

4-Amino-3-hydroxybutyrate

Description

4-Amino-3-hydroxybutyrate, also known as GABOB or 3-hydroxy-gaba, belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. 4-Amino-3-hydroxybutyrate is a very strong basic compound (based on its pKa).

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-Hydroxy-gaba	ChEBI
4-Amino-3-hydroxybutanoic acid	ChEBI
4-Amino-3-hydroxybutyric acid	ChEBI
GABOB	ChEBI
gamma-Amino-beta-hydroxybutyric acid	Kegg
4-Amino-3-hydroxybutanoate	Generator
g-Amino-b-hydroxybutyrate	Generator
g-Amino-b-hydroxybutyric acid	Generator
gamma-Amino-beta-hydroxybutyrate	Generator
Γ-amino-β-hydroxybutyrate	Generator
Γ-amino-β-hydroxybutyric acid	Generator
4-Amino-3-hydroxybutyric acid, (R)-isomer	HMDB
4-Amino-3-hydroxybutyric acid, (S)-isomer	HMDB
4-Amino-3-hydroxybutyric acid, hydrochloride	HMDB
4-Amino-3-hydroxybutyric acid, ion (1-), (+-)-isomer	HMDB
4-Amino-3-hydroxybutyric acid, (+-)-isomer	HMDB
4-Amino-3-hydroxybutyric acid, (Z)-2-butenedioate salt (2:1), (+-)-isomer	HMDB
4-Amino-3-hydroxybutyric acid, hydrobromide, magnesium salt	HMDB
4-Amino-3-hydroxybutyric acid, (Z)-2-butenedioate salt (1:1), (+-)-isomer	HMDB
4-Amino-3-hydroxybutyric acid, monosodium salt	HMDB
4-Amino-3-hydroxybutyrate	Generator

Chemical Formula

C₄H₉NO₃

Average Molecular Weight

119.1192

Monoisotopic Molecular Weight

119.058243159

IUPAC Name

4-amino-3-hydroxybutanoic acid

Traditional Name

gabob

CAS Registry Number

Not Available

SMILES

NCC(O)CC(O)=O

InChI Identifier

InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)

InChI Key

YQGDEPYYFWUPGO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma 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

Gamma amino acids and derivatives

Alternative Parents

Substituents

Gamma amino acid or derivatives
Amino fatty acid
Beta-hydroxy acid
Short-chain hydroxy acid
Hydroxy fatty acid
Fatty acyl
Fatty acid
Hydroxy acid
1,2-aminoalcohol
Amino acid
Secondary alcohol
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Primary aliphatic amine
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Amine
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

gamma-amino acid (CHEBI:16080 )
3-hydroxy monocarboxylic acid (CHEBI:16080 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Saliva (HMDB: HMDB0061877)

Source

Exogenous

Exogenous (HMDB: HMDB0061877)

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
Water Solubility	453 g/L	ALOGPS
logP	-3.4	ALOGPS
logP	-3.8	ChemAxon
logS	0.58	ALOGPS
pKa (Strongest Acidic)	4.1	ChemAxon
pKa (Strongest Basic)	9.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	83.55 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	26.67 m³·mol⁻¹	ChemAxon
Polarizability	11.26 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]+	125.779	31661259
DarkChem	[M-H]-	118.766	31661259
DeepCCS	[M+H]+	133.453	30932474
DeepCCS	[M-H]-	130.691	30932474
DeepCCS	[M-2H]-	167.04	30932474
DeepCCS	[M+Na]+	141.947	30932474
AllCCS	[M+H]+	129.3	32859911
AllCCS	[M+H-H2O]+	125.1	32859911
AllCCS	[M+NH4]+	133.2	32859911
AllCCS	[M+Na]+	134.3	32859911
AllCCS	[M-H]-	123.5	32859911
AllCCS	[M+Na-2H]-	126.7	32859911
AllCCS	[M+HCOO]-	130.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Amino-3-hydroxybutyrate	NCC(O)CC(O)=O	2268.3	Standard polar	33892256
4-Amino-3-hydroxybutyrate	NCC(O)CC(O)=O	1283.4	Standard non polar	33892256
4-Amino-3-hydroxybutyrate	NCC(O)CC(O)=O	1317.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Amino-3-hydroxybutyrate,1TMS,isomer #1	C[Si](C)(C)OC(CN)CC(=O)O	1328.2	Semi standard non polar	33892256
4-Amino-3-hydroxybutyrate,1TMS,isomer #2	C[Si](C)(C)OC(=O)CC(O)CN	1279.3	Semi standard non polar	33892256
4-Amino-3-hydroxybutyrate,1TMS,isomer #3	C[Si](C)(C)NCC(O)CC(=O)O	1413.6	Semi standard non polar	33892256
4-Amino-3-hydroxybutyrate,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC(CN)O[Si](C)(C)C	1371.6	Semi standard non polar	33892256
4-Amino-3-hydroxybutyrate,2TMS,isomer #2	C[Si](C)(C)NCC(CC(=O)O)O[Si](C)(C)C	1428.7	Semi standard non polar	33892256
4-Amino-3-hydroxybutyrate,2TMS,isomer #3	C[Si](C)(C)NCC(O)CC(=O)O[Si](C)(C)C	1441.4	Semi standard non polar	33892256
4-Amino-3-hydroxybutyrate,2TMS,isomer #4	C[Si](C)(C)N(CC(O)CC(=O)O)[Si](C)(C)C	1603.0	Semi standard non polar	33892256
4-Amino-3-hydroxybutyrate,3TMS,isomer #1	C[Si](C)(C)NCC(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	1454.5	Semi standard non polar	33892256
4-Amino-3-hydroxybutyrate,3TMS,isomer #1	C[Si](C)(C)NCC(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	1530.2	Standard non polar	33892256
4-Amino-3-hydroxybutyrate,3TMS,isomer #1	C[Si](C)(C)NCC(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	1559.0	Standard polar	33892256
4-Amino-3-hydroxybutyrate,3TMS,isomer #2	C[Si](C)(C)OC(CC(=O)O)CN([Si](C)(C)C)[Si](C)(C)C	1664.3	Semi standard non polar	33892256
4-Amino-3-hydroxybutyrate,3TMS,isomer #2	C[Si](C)(C)OC(CC(=O)O)CN([Si](C)(C)C)[Si](C)(C)C	1612.0	Standard non polar	33892256
4-Amino-3-hydroxybutyrate,3TMS,isomer #2	C[Si](C)(C)OC(CC(=O)O)CN([Si](C)(C)C)[Si](C)(C)C	1716.2	Standard polar	33892256
4-Amino-3-hydroxybutyrate,3TMS,isomer #3	C[Si](C)(C)OC(=O)CC(O)CN([Si](C)(C)C)[Si](C)(C)C	1646.8	Semi standard non polar	33892256
4-Amino-3-hydroxybutyrate,3TMS,isomer #3	C[Si](C)(C)OC(=O)CC(O)CN([Si](C)(C)C)[Si](C)(C)C	1593.2	Standard non polar	33892256
4-Amino-3-hydroxybutyrate,3TMS,isomer #3	C[Si](C)(C)OC(=O)CC(O)CN([Si](C)(C)C)[Si](C)(C)C	1685.4	Standard polar	33892256
4-Amino-3-hydroxybutyrate,4TMS,isomer #1	C[Si](C)(C)OC(=O)CC(CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	1671.2	Semi standard non polar	33892256
4-Amino-3-hydroxybutyrate,4TMS,isomer #1	C[Si](C)(C)OC(=O)CC(CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	1663.3	Standard non polar	33892256
4-Amino-3-hydroxybutyrate,4TMS,isomer #1	C[Si](C)(C)OC(=O)CC(CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	1554.1	Standard polar	33892256
4-Amino-3-hydroxybutyrate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CN)CC(=O)O	1584.2	Semi standard non polar	33892256
4-Amino-3-hydroxybutyrate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(O)CN	1508.9	Semi standard non polar	33892256
4-Amino-3-hydroxybutyrate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCC(O)CC(=O)O	1663.3	Semi standard non polar	33892256
4-Amino-3-hydroxybutyrate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(CN)O[Si](C)(C)C(C)(C)C	1795.9	Semi standard non polar	33892256
4-Amino-3-hydroxybutyrate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCC(CC(=O)O)O[Si](C)(C)C(C)(C)C	1894.8	Semi standard non polar	33892256
4-Amino-3-hydroxybutyrate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCC(O)CC(=O)O[Si](C)(C)C(C)(C)C	1905.7	Semi standard non polar	33892256
4-Amino-3-hydroxybutyrate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC(O)CC(=O)O)[Si](C)(C)C(C)(C)C	2035.2	Semi standard non polar	33892256
4-Amino-3-hydroxybutyrate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2093.7	Semi standard non polar	33892256
4-Amino-3-hydroxybutyrate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2121.0	Standard non polar	33892256
4-Amino-3-hydroxybutyrate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1974.7	Standard polar	33892256
4-Amino-3-hydroxybutyrate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CC(=O)O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2273.3	Semi standard non polar	33892256
4-Amino-3-hydroxybutyrate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CC(=O)O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2191.9	Standard non polar	33892256
4-Amino-3-hydroxybutyrate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CC(=O)O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2046.1	Standard polar	33892256
4-Amino-3-hydroxybutyrate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2268.8	Semi standard non polar	33892256
4-Amino-3-hydroxybutyrate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2201.6	Standard non polar	33892256
4-Amino-3-hydroxybutyrate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2027.6	Standard polar	33892256
4-Amino-3-hydroxybutyrate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2496.9	Semi standard non polar	33892256
4-Amino-3-hydroxybutyrate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2417.1	Standard non polar	33892256
4-Amino-3-hydroxybutyrate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2059.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 4-Amino-3-hydroxybutyrate GC-MS (2 TMS)	splash10-0gc0-3900000000-9cc86eb659b86137f752	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 4-Amino-3-hydroxybutyrate GC-MS (3 TMS)	splash10-0udi-1900000000-7582cd858cd29351eec0	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 4-Amino-3-hydroxybutyrate GC-MS (4 TMS)	splash10-00di-1900000000-e65dfe757be99e6af5a5	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-3-hydroxybutyrate GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9000000000-d244bd7a0667f2116af2	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-3-hydroxybutyrate GC-MS (2 TMS) - 70eV, Positive	splash10-0089-9510000000-ea50c3b5e322fa013f15	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-3-hydroxybutyrate 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 - 4-Amino-3-hydroxybutyrate 30V, Positive-QTOF	splash10-0a4i-9000000000-694a4e3e94e98b653e03	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Amino-3-hydroxybutyrate 40V, Positive-QTOF	splash10-0a4l-9000000000-0b97113fb28dad6fcca1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Amino-3-hydroxybutyrate 10V, Negative-QTOF	splash10-0aor-8900000000-210534e0f1abef80ea60	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Amino-3-hydroxybutyrate 10V, Positive-QTOF	splash10-0a59-9000000000-018f9718dd1a10f1bcb8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Amino-3-hydroxybutyrate 0V, Positive-QTOF	splash10-00e9-5900000000-fcc84060fa778178f43c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Amino-3-hydroxybutyrate 20V, Negative-QTOF	splash10-0zfr-4900000000-33f3ea890d7f3cad7e75	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Amino-3-hydroxybutyrate 30V, Positive-QTOF	splash10-0a4l-9000000000-7bca48764879cce4e731	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Amino-3-hydroxybutyrate 0V, Positive-QTOF	splash10-00e9-4900000000-d73828580d355b38c649	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Amino-3-hydroxybutyrate 20V, Positive-QTOF	splash10-0a59-9000000000-3736aff5fbfd05a41deb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Amino-3-hydroxybutyrate 10V, Positive-QTOF	splash10-001i-9300000000-8386a8e919e6fb29bce4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Amino-3-hydroxybutyrate 10V, Positive-QTOF	splash10-001i-9200000000-fbfe1b8fc179977abb1a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Amino-3-hydroxybutyrate 30V, Positive-QTOF	splash10-0a4i-9000000000-dbb705dc07eb98bea880	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Amino-3-hydroxybutyrate 10V, Positive-QTOF	splash10-0ue9-5900000000-6f3470f49fa5cabed409	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Amino-3-hydroxybutyrate 20V, Positive-QTOF	splash10-0uei-9400000000-81eb7b6a1dea09091141	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Amino-3-hydroxybutyrate 40V, Positive-QTOF	splash10-0a4i-9000000000-c7d361f53a17aaba43ea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Amino-3-hydroxybutyrate 10V, Negative-QTOF	splash10-014i-6900000000-72b4d38f36868298f93a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Amino-3-hydroxybutyrate 20V, Negative-QTOF	splash10-0l70-9300000000-727ca3fdee9e2c6fea38	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Amino-3-hydroxybutyrate 40V, Negative-QTOF	splash10-0a4i-9000000000-da92772dcb6fdac800fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Amino-3-hydroxybutyrate 10V, Negative-QTOF	splash10-014i-0900000000-f14117a414a9b470fff6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Amino-3-hydroxybutyrate 20V, Negative-QTOF	splash10-0kai-9100000000-8a6757893c3fda1defd1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Amino-3-hydroxybutyrate 40V, Negative-QTOF	splash10-0006-9000000000-5d09b78b0fbdb29da3ca	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Amino-3-hydroxybutyrate 10V, Positive-QTOF	splash10-00di-9700000000-88cdf1fc73c4fd2b2179	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Amino-3-hydroxybutyrate 20V, Positive-QTOF	splash10-0ab9-9000000000-0c4ae30295651cea5f14	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Amino-3-hydroxybutyrate 40V, Positive-QTOF	splash10-0a4l-9000000000-ba66936094b32bee0ca4	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Saliva	Detected and Quantified	0.0410 +/- 0.110 uM	Adult (>18 years old)	Female	Normal	Sugimoto et al. (...	details
Saliva	Detected and Quantified	0.205 +/- 0.259 uM	Adult (>18 years old)	Female	Normal	Sugimoto et al. (...	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

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C03678

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2149

PDB ID

Not Available

ChEBI ID

16080

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)

Not Available

General References

Nehlig A, Lehr PR, Gayet J: Utilization of 3-hydroxybutyrate by chick cerebral hemispheres during postnatal maturation. Comp Biochem Physiol B. 1978;61(1):59-64. [PubMed:318363 ]
Palaiologos G, Felig P: Effects of ketone bodies on amino acid metabolism in isolated rat diaphragm. Biochem J. 1976 Mar 15;154(3):709-16. [PubMed:942392 ]
Turner JM, Willetts AJ: Amino ketone formation and aminopropanol-dehydrogenase activity in rat-liver preparations. Biochem J. 1967 Feb;102(2):511-9. [PubMed:6029609 ]
Patel TB, Clark JB: Lipogenesis in the brain of suckling rats. Studies on the mechansim of mitochondrial-cytosolic carbon transfer. Biochem J. 1980 Apr 15;188(1):163-8. [PubMed:7406877 ]
Linares A, Caamano GJ, Diaz R, Gonzalez FJ, Garcia-Peregrin E: Utilization of ketone bodies by chick brain and spinal cord during embryonic and postnatal development. Neurochem Res. 1993 Oct;18(10):1107-12. [PubMed:8255360 ]
Nitschke M, Schmack G, Janke A, Simon F, Pleul D, Werner C: Low pressure plasma treatment of poly(3-hydroxybutyrate): toward tailored polymer surfaces for tissue engineering scaffolds. J Biomed Mater Res. 2002 Mar 15;59(4):632-8. [PubMed:11774324 ]
Vinogradov E, Nossova L, Korenevsky A, Beveridge TJ: The structure of the capsular polysaccharide of Shewanella oneidensis strain MR-4. Carbohydr Res. 2005 Jul 25;340(10):1750-3. [PubMed:15936738 ]
UniProt Q44022 : 3-isopropylmalate dehydratase small subunit [Link]
UniProt Q44023 : 3-isopropylmalate dehydratase large subunit [Link]

Showing metabocard for 4-Amino-3-hydroxybutyrate (HMDB0061877)

MOL for HMDB0061877 (4-Amino-3-hydroxybutyrate)

3D MOL for HMDB0061877 (4-Amino-3-hydroxybutyrate)

3D SDF for HMDB0061877 (4-Amino-3-hydroxybutyrate)

3D-SDF for HMDB0061877 (4-Amino-3-hydroxybutyrate)

PDB for HMDB0061877 (4-Amino-3-hydroxybutyrate)

3D PDB for HMDB0061877 (4-Amino-3-hydroxybutyrate)

SMILES for HMDB0061877 (4-Amino-3-hydroxybutyrate)

INCHI for HMDB0061877 (4-Amino-3-hydroxybutyrate)

Structure for HMDB0061877 (4-Amino-3-hydroxybutyrate)

3D Structure for HMDB0061877 (4-Amino-3-hydroxybutyrate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra