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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-04-06 16:19:27 UTC

Update Date

2023-02-21 17:17:37 UTC

HMDB ID

HMDB0012115

Secondary Accession Numbers

HMDB12115

Metabolite Identification

Common Name

(3S,5S)-3,5-Diaminohexanoate

Description

(3S,5S)-3,5-Diaminohexanoate, also known as (3S,5S)-3,5-diaminocaproic acid or L-erythro-3,5-diaminohexanoate, belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom (3S,5S)-3,5-Diaminohexanoate exists in all living organisms, ranging from bacteria to humans (3S,5S)-3,5-Diaminohexanoate has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make (3S,5S)-3,5-diaminohexanoate a potential biomarker for the consumption of these foods (3S,5S)-3,5-Diaminohexanoate is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on (3S,5S)-3,5-Diaminohexanoate.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(3S,5S)-3,5-Diaminocaproic acid	ChEBI
L-Erythro-3,5-diaminohexanoic acid	ChEBI
L-Erythro-3,5-diaminohexanoate	Kegg
(3S,5S)-3,5-Diaminocaproate	Kegg
L-Erythro-3,5-diaminocaproate	Kegg
L-Erythro-3,5-diaminocaproic acid	Generator
(3S,5S)-3,5-Diaminohexanoic acid	Generator
3,5-diamino-Hexanoate	HMDB
3,5-diamino-Hexanoic acid	HMDB
3,5-Diaminohexanoate	HMDB
3,5-Diaminohexanoic acid	HMDB
(3S,5S)-3,5-Diaminohexanoate	Generator
3,5-Diaminohexanoate dihydrochloride	MeSH, HMDB

Chemical Formula

C₆H₁₄N₂O₂

Average Molecular Weight

146.1876

Monoisotopic Molecular Weight

146.105527702

IUPAC Name

(3S,5S)-3,5-diaminohexanoic acid

Traditional Name

L-erythro-3,5-diaminohexanoate

CAS Registry Number

17027-83-7

SMILES

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

InChI Identifier

InChI=1S/C6H14N2O2/c1-4(7)2-5(8)3-6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/t4-,5-/m0/s1

InChI Key

NGDLSXMSQYUVSJ-WHFBIAKZSA-N

Chemical Taxonomy

Description

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

Beta amino acids and derivatives

Alternative Parents

Substituents

Beta amino acid or derivatives
Medium-chain fatty acid
Amino fatty acid
Fatty acid
Fatty acyl
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Organopnictogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Amine
Primary aliphatic amine
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

beta-amino acid (CHEBI:15616 )
diamino acid (CHEBI:15616 )

Ontology

Not Available

Endogenous (HMDB: HMDB0012115)

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

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	126 g/L	ALOGPS
logP	-3.5	ALOGPS
logP	-3.5	ChemAxon
logS	-0.06	ALOGPS
pKa (Strongest Acidic)	4.25	ChemAxon
pKa (Strongest Basic)	10.75	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	89.34 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	37.61 m³·mol⁻¹	ChemAxon
Polarizability	15.58 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]+	133.847	31661259
DarkChem	[M-H]-	129.2	31661259
DeepCCS	[M+H]+	135.921	30932474
DeepCCS	[M-H]-	132.094	30932474
DeepCCS	[M-2H]-	169.564	30932474
DeepCCS	[M+Na]+	145.103	30932474
AllCCS	[M+H]+	134.9	32859911
AllCCS	[M+H-H2O]+	130.9	32859911
AllCCS	[M+NH4]+	138.6	32859911
AllCCS	[M+Na]+	139.7	32859911
AllCCS	[M-H]-	130.0	32859911
AllCCS	[M+Na-2H]-	132.3	32859911
AllCCS	[M+HCOO]-	134.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3S,5S)-3,5-Diaminohexanoate	C[C@H](N)C[C@H](N)CC(O)=O	2313.7	Standard polar	33892256
(3S,5S)-3,5-Diaminohexanoate	C[C@H](N)C[C@H](N)CC(O)=O	1385.4	Standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate	C[C@H](N)C[C@H](N)CC(O)=O	1398.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3S,5S)-3,5-Diaminohexanoate,1TMS,isomer #1	C[C@H](N)C[C@H](N)CC(=O)O[Si](C)(C)C	1467.1	Semi standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,1TMS,isomer #2	C[C@@H](C[C@H](N)CC(=O)O)N[Si](C)(C)C	1567.1	Semi standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,1TMS,isomer #3	C[C@H](N)C[C@@H](CC(=O)O)N[Si](C)(C)C	1589.6	Semi standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,2TMS,isomer #1	C[C@@H](C[C@H](N)CC(=O)O[Si](C)(C)C)N[Si](C)(C)C	1598.0	Semi standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,2TMS,isomer #1	C[C@@H](C[C@H](N)CC(=O)O[Si](C)(C)C)N[Si](C)(C)C	1683.2	Standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,2TMS,isomer #1	C[C@@H](C[C@H](N)CC(=O)O[Si](C)(C)C)N[Si](C)(C)C	2168.2	Standard polar	33892256
(3S,5S)-3,5-Diaminohexanoate,2TMS,isomer #2	C[C@H](N)C[C@@H](CC(=O)O[Si](C)(C)C)N[Si](C)(C)C	1573.4	Semi standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,2TMS,isomer #2	C[C@H](N)C[C@@H](CC(=O)O[Si](C)(C)C)N[Si](C)(C)C	1692.2	Standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,2TMS,isomer #2	C[C@H](N)C[C@@H](CC(=O)O[Si](C)(C)C)N[Si](C)(C)C	2236.1	Standard polar	33892256
(3S,5S)-3,5-Diaminohexanoate,2TMS,isomer #3	C[C@@H](C[C@@H](CC(=O)O)N[Si](C)(C)C)N[Si](C)(C)C	1693.3	Semi standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,2TMS,isomer #3	C[C@@H](C[C@@H](CC(=O)O)N[Si](C)(C)C)N[Si](C)(C)C	1689.8	Standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,2TMS,isomer #3	C[C@@H](C[C@@H](CC(=O)O)N[Si](C)(C)C)N[Si](C)(C)C	2039.8	Standard polar	33892256
(3S,5S)-3,5-Diaminohexanoate,2TMS,isomer #4	C[C@@H](C[C@H](N)CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1703.0	Semi standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,2TMS,isomer #4	C[C@@H](C[C@H](N)CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1670.9	Standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,2TMS,isomer #4	C[C@@H](C[C@H](N)CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2311.8	Standard polar	33892256
(3S,5S)-3,5-Diaminohexanoate,2TMS,isomer #5	C[C@H](N)C[C@@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1727.8	Semi standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,2TMS,isomer #5	C[C@H](N)C[C@@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1664.5	Standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,2TMS,isomer #5	C[C@H](N)C[C@@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2368.9	Standard polar	33892256
(3S,5S)-3,5-Diaminohexanoate,3TMS,isomer #1	C[C@@H](C[C@@H](CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	1700.1	Semi standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,3TMS,isomer #1	C[C@@H](C[C@@H](CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	1812.7	Standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,3TMS,isomer #1	C[C@@H](C[C@@H](CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	1841.0	Standard polar	33892256
(3S,5S)-3,5-Diaminohexanoate,3TMS,isomer #2	C[C@@H](C[C@H](N)CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1773.5	Semi standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,3TMS,isomer #2	C[C@@H](C[C@H](N)CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1796.4	Standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,3TMS,isomer #2	C[C@@H](C[C@H](N)CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2111.1	Standard polar	33892256
(3S,5S)-3,5-Diaminohexanoate,3TMS,isomer #3	C[C@H](N)C[C@@H](CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1726.5	Semi standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,3TMS,isomer #3	C[C@H](N)C[C@@H](CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1807.0	Standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,3TMS,isomer #3	C[C@H](N)C[C@@H](CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2165.0	Standard polar	33892256
(3S,5S)-3,5-Diaminohexanoate,3TMS,isomer #4	C[C@@H](C[C@@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	1840.9	Semi standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,3TMS,isomer #4	C[C@@H](C[C@@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	1796.1	Standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,3TMS,isomer #4	C[C@@H](C[C@@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	1972.5	Standard polar	33892256
(3S,5S)-3,5-Diaminohexanoate,3TMS,isomer #5	C[C@@H](C[C@@H](CC(=O)O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1822.5	Semi standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,3TMS,isomer #5	C[C@@H](C[C@@H](CC(=O)O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1798.5	Standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,3TMS,isomer #5	C[C@@H](C[C@@H](CC(=O)O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1980.8	Standard polar	33892256
(3S,5S)-3,5-Diaminohexanoate,4TMS,isomer #1	C[C@@H](C[C@@H](CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	1855.5	Semi standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,4TMS,isomer #1	C[C@@H](C[C@@H](CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	1907.4	Standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,4TMS,isomer #1	C[C@@H](C[C@@H](CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	1821.7	Standard polar	33892256
(3S,5S)-3,5-Diaminohexanoate,4TMS,isomer #2	C[C@@H](C[C@@H](CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1848.3	Semi standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,4TMS,isomer #2	C[C@@H](C[C@@H](CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1898.1	Standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,4TMS,isomer #2	C[C@@H](C[C@@H](CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1820.4	Standard polar	33892256
(3S,5S)-3,5-Diaminohexanoate,4TMS,isomer #3	C[C@@H](C[C@@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1999.2	Semi standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,4TMS,isomer #3	C[C@@H](C[C@@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1908.9	Standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,4TMS,isomer #3	C[C@@H](C[C@@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1910.5	Standard polar	33892256
(3S,5S)-3,5-Diaminohexanoate,5TMS,isomer #1	C[C@@H](C[C@@H](CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2068.5	Semi standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,5TMS,isomer #1	C[C@@H](C[C@@H](CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2000.6	Standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,5TMS,isomer #1	C[C@@H](C[C@@H](CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1803.9	Standard polar	33892256
(3S,5S)-3,5-Diaminohexanoate,1TBDMS,isomer #1	C[C@H](N)C[C@H](N)CC(=O)O[Si](C)(C)C(C)(C)C	1684.0	Semi standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,1TBDMS,isomer #2	C[C@@H](C[C@H](N)CC(=O)O)N[Si](C)(C)C(C)(C)C	1807.0	Semi standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,1TBDMS,isomer #3	C[C@H](N)C[C@@H](CC(=O)O)N[Si](C)(C)C(C)(C)C	1794.7	Semi standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,2TBDMS,isomer #1	C[C@@H](C[C@H](N)CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2066.0	Semi standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,2TBDMS,isomer #1	C[C@@H](C[C@H](N)CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2074.8	Standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,2TBDMS,isomer #1	C[C@@H](C[C@H](N)CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2262.5	Standard polar	33892256
(3S,5S)-3,5-Diaminohexanoate,2TBDMS,isomer #2	C[C@H](N)C[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2008.3	Semi standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,2TBDMS,isomer #2	C[C@H](N)C[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2092.3	Standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,2TBDMS,isomer #2	C[C@H](N)C[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2308.5	Standard polar	33892256
(3S,5S)-3,5-Diaminohexanoate,2TBDMS,isomer #3	C[C@@H](C[C@@H](CC(=O)O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2151.2	Semi standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,2TBDMS,isomer #3	C[C@@H](C[C@@H](CC(=O)O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2064.6	Standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,2TBDMS,isomer #3	C[C@@H](C[C@@H](CC(=O)O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2184.4	Standard polar	33892256
(3S,5S)-3,5-Diaminohexanoate,2TBDMS,isomer #4	C[C@@H](C[C@H](N)CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2168.0	Semi standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,2TBDMS,isomer #4	C[C@@H](C[C@H](N)CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2110.0	Standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,2TBDMS,isomer #4	C[C@@H](C[C@H](N)CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2313.8	Standard polar	33892256
(3S,5S)-3,5-Diaminohexanoate,2TBDMS,isomer #5	C[C@H](N)C[C@@H](CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2148.7	Semi standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,2TBDMS,isomer #5	C[C@H](N)C[C@@H](CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2093.4	Standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,2TBDMS,isomer #5	C[C@H](N)C[C@@H](CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2366.3	Standard polar	33892256
(3S,5S)-3,5-Diaminohexanoate,3TBDMS,isomer #1	C[C@@H](C[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2351.7	Semi standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,3TBDMS,isomer #1	C[C@@H](C[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2329.0	Standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,3TBDMS,isomer #1	C[C@@H](C[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2203.1	Standard polar	33892256
(3S,5S)-3,5-Diaminohexanoate,3TBDMS,isomer #2	C[C@@H](C[C@H](N)CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2433.9	Semi standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,3TBDMS,isomer #2	C[C@@H](C[C@H](N)CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2396.0	Standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,3TBDMS,isomer #2	C[C@@H](C[C@H](N)CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2307.3	Standard polar	33892256
(3S,5S)-3,5-Diaminohexanoate,3TBDMS,isomer #3	C[C@H](N)C[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2409.3	Semi standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,3TBDMS,isomer #3	C[C@H](N)C[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2407.4	Standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,3TBDMS,isomer #3	C[C@H](N)C[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2345.0	Standard polar	33892256
(3S,5S)-3,5-Diaminohexanoate,3TBDMS,isomer #4	C[C@@H](C[C@@H](CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2517.6	Semi standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,3TBDMS,isomer #4	C[C@@H](C[C@@H](CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2353.1	Standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,3TBDMS,isomer #4	C[C@@H](C[C@@H](CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2260.2	Standard polar	33892256
(3S,5S)-3,5-Diaminohexanoate,3TBDMS,isomer #5	C[C@@H](C[C@@H](CC(=O)O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2499.6	Semi standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,3TBDMS,isomer #5	C[C@@H](C[C@@H](CC(=O)O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2372.8	Standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,3TBDMS,isomer #5	C[C@@H](C[C@@H](CC(=O)O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2258.8	Standard polar	33892256
(3S,5S)-3,5-Diaminohexanoate,4TBDMS,isomer #1	C[C@@H](C[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2739.8	Semi standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,4TBDMS,isomer #1	C[C@@H](C[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2587.2	Standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,4TBDMS,isomer #1	C[C@@H](C[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2282.3	Standard polar	33892256
(3S,5S)-3,5-Diaminohexanoate,4TBDMS,isomer #2	C[C@@H](C[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2719.7	Semi standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,4TBDMS,isomer #2	C[C@@H](C[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2602.7	Standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,4TBDMS,isomer #2	C[C@@H](C[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2281.1	Standard polar	33892256
(3S,5S)-3,5-Diaminohexanoate,4TBDMS,isomer #3	C[C@@H](C[C@@H](CC(=O)O)N([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	2832.3	Semi standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,4TBDMS,isomer #3	C[C@@H](C[C@@H](CC(=O)O)N([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	2636.5	Standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,4TBDMS,isomer #3	C[C@@H](C[C@@H](CC(=O)O)N([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	2296.2	Standard polar	33892256
(3S,5S)-3,5-Diaminohexanoate,5TBDMS,isomer #1	C[C@@H](C[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)N([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	3087.0	Semi standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,5TBDMS,isomer #1	C[C@@H](C[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)N([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	2855.2	Standard non polar	33892256
(3S,5S)-3,5-Diaminohexanoate,5TBDMS,isomer #1	C[C@@H](C[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)N([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	2341.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,5S)-3,5-Diaminohexanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-000l-9000000000-fe616d85bb79ec3ff09c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,5S)-3,5-Diaminohexanoate GC-MS (1 TMS) - 70eV, Positive	splash10-0006-9500000000-37d2c2ce4f47617362dd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,5S)-3,5-Diaminohexanoate 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 - (3S,5S)-3,5-Diaminohexanoate 10V, Positive-QTOF	splash10-03gj-0900000000-1ac1f45f87957708533b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5S)-3,5-Diaminohexanoate 20V, Positive-QTOF	splash10-0239-8900000000-82cfe4ca274f38ceb15b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5S)-3,5-Diaminohexanoate 40V, Positive-QTOF	splash10-06si-9200000000-cb1115634f2f540cbdc5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5S)-3,5-Diaminohexanoate 10V, Negative-QTOF	splash10-0002-0900000000-a0d8c37141bc7dc8c935	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5S)-3,5-Diaminohexanoate 20V, Negative-QTOF	splash10-0ufs-2900000000-ef10441acee32815ad0d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5S)-3,5-Diaminohexanoate 40V, Negative-QTOF	splash10-053u-9300000000-af983005a00ac2fc75ae	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5S)-3,5-Diaminohexanoate 10V, Positive-QTOF	splash10-001r-7900000000-93da6a650a515a8a47f5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5S)-3,5-Diaminohexanoate 20V, Positive-QTOF	splash10-01q9-9400000000-66b0a498aeff05bec142	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5S)-3,5-Diaminohexanoate 40V, Positive-QTOF	splash10-00dl-9000000000-4a46b2c4530c64cfddde	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5S)-3,5-Diaminohexanoate 10V, Negative-QTOF	splash10-004i-5900000000-6d6ff3949d0dc471dc59	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5S)-3,5-Diaminohexanoate 20V, Negative-QTOF	splash10-004l-8900000000-4a00612c8074ae2c39d1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,5S)-3,5-Diaminohexanoate 40V, Negative-QTOF	splash10-0006-9000000000-86e204bc007aae592616	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

IR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028779

KNApSAcK ID

Not Available

Chemspider ID

388540

KEGG Compound ID

C01186

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

439430

PDB ID

Not Available

ChEBI ID

15616

Food Biomarker Ontology

Not Available

VMH ID

35DACAP

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for (3S,5S)-3,5-Diaminohexanoate (HMDB0012115)

MOL for HMDB0012115 ((3S,5S)-3,5-Diaminohexanoate)

3D MOL for HMDB0012115 ((3S,5S)-3,5-Diaminohexanoate)

3D SDF for HMDB0012115 ((3S,5S)-3,5-Diaminohexanoate)

3D-SDF for HMDB0012115 ((3S,5S)-3,5-Diaminohexanoate)

PDB for HMDB0012115 ((3S,5S)-3,5-Diaminohexanoate)

3D PDB for HMDB0012115 ((3S,5S)-3,5-Diaminohexanoate)

SMILES for HMDB0012115 ((3S,5S)-3,5-Diaminohexanoate)

INCHI for HMDB0012115 ((3S,5S)-3,5-Diaminohexanoate)

Structure for HMDB0012115 ((3S,5S)-3,5-Diaminohexanoate)

3D Structure for HMDB0012115 ((3S,5S)-3,5-Diaminohexanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra