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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2007-04-12 20:15:36 UTC

Update Date

2023-02-21 17:17:12 UTC

HMDB ID

HMDB0006009

Secondary Accession Numbers

HMDB06009

Metabolite Identification

Common Name

Isoputreanine

Description

Isoputreanine 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. Isoputreanine 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 isoputreanine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isoputreanine.

Structure

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

COMPND    HMDB0006009
HETATM    1  N1  UNL     1      -4.246   0.759   0.402  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.986  -0.491  -0.224  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.576  -0.945   0.119  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.555   0.066  -0.307  1.00  0.00           C  
HETATM    5  N2  UNL     1      -0.245  -0.399   0.017  1.00  0.00           N  
HETATM    6  C4  UNL     1       0.786   0.557  -0.119  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.124  -0.100   0.182  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.234   0.939   0.126  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.518   0.256   0.392  1.00  0.00           C  
HETATM   10  O1  UNL     1       5.527   0.983   0.687  1.00  0.00           O  
HETATM   11  O2  UNL     1       4.691  -1.105   0.343  1.00  0.00           O  
HETATM   12  H1  UNL     1      -3.659   0.928   1.232  1.00  0.00           H  
HETATM   13  H2  UNL     1      -5.268   0.855   0.582  1.00  0.00           H  
HETATM   14  H3  UNL     1      -4.662  -1.295   0.195  1.00  0.00           H  
HETATM   15  H4  UNL     1      -4.110  -0.417  -1.306  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.342  -1.921  -0.343  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.516  -1.007   1.242  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.594   0.107  -1.438  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.698   1.077   0.068  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.041  -1.367  -0.284  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.901   1.038  -1.088  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.567   1.394   0.600  1.00  0.00           H  
HETATM   23  H12 UNL     1       2.122  -0.671   1.113  1.00  0.00           H  
HETATM   24  H13 UNL     1       2.336  -0.828  -0.659  1.00  0.00           H  
HETATM   25  H14 UNL     1       2.972   1.705   0.885  1.00  0.00           H  
HETATM   26  H15 UNL     1       3.210   1.434  -0.866  1.00  0.00           H  
HETATM   27  H16 UNL     1       5.509  -1.552  -0.089  1.00  0.00           H  
CONECT    1    2   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6   20
CONECT    6    7   21   22
CONECT    7    8   23   24
CONECT    8    9   25   26
CONECT    9   10   10   11
CONECT   11   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-((3-Aminopropyl)amino)-butanoate	HMDB
4-((3-Aminopropyl)amino)-butanoic acid	HMDB
IPu	HMDB
N-(3-Aminopropyl)-4-aminobutanoate	HMDB
N-(3-Aminopropyl)-4-aminobutanoic acid	HMDB
N-(3-Aminopropyl)-4-aminobutyrate	HMDB
N-(3-Aminopropyl)-4-aminobutyric acid	HMDB
N-(4-Carboxybutyl)-1,3-diaminopropane	HMDB
N-(4-Carboxybutyl)-1,3-propanediamine	HMDB
Isoputreanine dihydrochloride	MeSH, HMDB
4-[(3-Aminopropyl)amino]butanoate	Generator, HMDB
Isoputreanine	MeSH

Chemical Formula

C₇H₁₆N₂O₂

Average Molecular Weight

160.2141

Monoisotopic Molecular Weight

160.121177766

IUPAC Name

4-[(3-aminopropyl)amino]butanoic acid

Traditional Name

4-[(3-aminopropyl)amino]butanoic acid

CAS Registry Number

66165-33-1

SMILES

NCCCNCCCC(O)=O

InChI Identifier

InChI=1S/C7H16N2O2/c8-4-2-6-9-5-1-3-7(10)11/h9H,1-6,8H2,(H,10,11)

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0006009)

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	11.9 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-3.4	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	4.61	ChemAxon
pKa (Strongest Basic)	10.84	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	75.35 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	43.05 m³·mol⁻¹	ChemAxon
Polarizability	18.33 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]+	136.35	31661259
DarkChem	[M-H]-	132.108	31661259
DeepCCS	[M+H]+	138.7	30932474
DeepCCS	[M-H]-	135.754	30932474
DeepCCS	[M-2H]-	172.346	30932474
DeepCCS	[M+Na]+	147.512	30932474
AllCCS	[M+H]+	135.7	32859911
AllCCS	[M+H-H2O]+	132.0	32859911
AllCCS	[M+NH4]+	139.2	32859911
AllCCS	[M+Na]+	140.2	32859911
AllCCS	[M-H]-	137.3	32859911
AllCCS	[M+Na-2H]-	139.3	32859911
AllCCS	[M+HCOO]-	141.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.13 minutes	32390414
Predicted by Siyang on May 30, 2022	8.0799 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.12 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	424.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	314.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	245.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	55.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	164.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	55.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	270.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	223.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	986.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	516.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	37.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	509.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	181.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	231.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	1028.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	689.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	370.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isoputreanine	NCCCNCCCC(O)=O	2468.7	Standard polar	33892256
Isoputreanine	NCCCNCCCC(O)=O	1644.2	Standard non polar	33892256
Isoputreanine	NCCCNCCCC(O)=O	1504.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isoputreanine,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCCNCCCN	1602.5	Semi standard non polar	33892256
Isoputreanine,1TMS,isomer #2	C[Si](C)(C)NCCCNCCCC(=O)O	1718.7	Semi standard non polar	33892256
Isoputreanine,1TMS,isomer #3	C[Si](C)(C)N(CCCN)CCCC(=O)O	1717.6	Semi standard non polar	33892256
Isoputreanine,2TMS,isomer #1	C[Si](C)(C)NCCCNCCCC(=O)O[Si](C)(C)C	1770.3	Semi standard non polar	33892256
Isoputreanine,2TMS,isomer #1	C[Si](C)(C)NCCCNCCCC(=O)O[Si](C)(C)C	1896.8	Standard non polar	33892256
Isoputreanine,2TMS,isomer #1	C[Si](C)(C)NCCCNCCCC(=O)O[Si](C)(C)C	2045.4	Standard polar	33892256
Isoputreanine,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCCN(CCCN)[Si](C)(C)C	1710.2	Semi standard non polar	33892256
Isoputreanine,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCCN(CCCN)[Si](C)(C)C	1793.9	Standard non polar	33892256
Isoputreanine,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCCN(CCCN)[Si](C)(C)C	2465.0	Standard polar	33892256
Isoputreanine,2TMS,isomer #3	C[Si](C)(C)N(CCCNCCCC(=O)O)[Si](C)(C)C	1932.9	Semi standard non polar	33892256
Isoputreanine,2TMS,isomer #3	C[Si](C)(C)N(CCCNCCCC(=O)O)[Si](C)(C)C	1881.4	Standard non polar	33892256
Isoputreanine,2TMS,isomer #3	C[Si](C)(C)N(CCCNCCCC(=O)O)[Si](C)(C)C	2291.0	Standard polar	33892256
Isoputreanine,2TMS,isomer #4	C[Si](C)(C)NCCCN(CCCC(=O)O)[Si](C)(C)C	1880.5	Semi standard non polar	33892256
Isoputreanine,2TMS,isomer #4	C[Si](C)(C)NCCCN(CCCC(=O)O)[Si](C)(C)C	1865.3	Standard non polar	33892256
Isoputreanine,2TMS,isomer #4	C[Si](C)(C)NCCCN(CCCC(=O)O)[Si](C)(C)C	2269.3	Standard polar	33892256
Isoputreanine,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCCNCCCN([Si](C)(C)C)[Si](C)(C)C	1973.8	Semi standard non polar	33892256
Isoputreanine,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCCNCCCN([Si](C)(C)C)[Si](C)(C)C	1978.8	Standard non polar	33892256
Isoputreanine,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCCNCCCN([Si](C)(C)C)[Si](C)(C)C	1959.1	Standard polar	33892256
Isoputreanine,3TMS,isomer #2	C[Si](C)(C)NCCCN(CCCC(=O)O[Si](C)(C)C)[Si](C)(C)C	1844.1	Semi standard non polar	33892256
Isoputreanine,3TMS,isomer #2	C[Si](C)(C)NCCCN(CCCC(=O)O[Si](C)(C)C)[Si](C)(C)C	1971.5	Standard non polar	33892256
Isoputreanine,3TMS,isomer #2	C[Si](C)(C)NCCCN(CCCC(=O)O[Si](C)(C)C)[Si](C)(C)C	1985.3	Standard polar	33892256
Isoputreanine,3TMS,isomer #3	C[Si](C)(C)N(CCCC(=O)O)CCCN([Si](C)(C)C)[Si](C)(C)C	2102.3	Semi standard non polar	33892256
Isoputreanine,3TMS,isomer #3	C[Si](C)(C)N(CCCC(=O)O)CCCN([Si](C)(C)C)[Si](C)(C)C	2019.8	Standard non polar	33892256
Isoputreanine,3TMS,isomer #3	C[Si](C)(C)N(CCCC(=O)O)CCCN([Si](C)(C)C)[Si](C)(C)C	2164.6	Standard polar	33892256
Isoputreanine,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2094.6	Semi standard non polar	33892256
Isoputreanine,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2079.6	Standard non polar	33892256
Isoputreanine,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1939.6	Standard polar	33892256
Isoputreanine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCNCCCN	1836.5	Semi standard non polar	33892256
Isoputreanine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCNCCCC(=O)O	1961.6	Semi standard non polar	33892256
Isoputreanine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCCN)CCCC(=O)O	1949.3	Semi standard non polar	33892256
Isoputreanine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCNCCCC(=O)O[Si](C)(C)C(C)(C)C	2242.0	Semi standard non polar	33892256
Isoputreanine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCNCCCC(=O)O[Si](C)(C)C(C)(C)C	2247.7	Standard non polar	33892256
Isoputreanine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCNCCCC(=O)O[Si](C)(C)C(C)(C)C	2207.5	Standard polar	33892256
Isoputreanine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCN(CCCN)[Si](C)(C)C(C)(C)C	2209.6	Semi standard non polar	33892256
Isoputreanine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCN(CCCN)[Si](C)(C)C(C)(C)C	2173.7	Standard non polar	33892256
Isoputreanine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCN(CCCN)[Si](C)(C)C(C)(C)C	2473.1	Standard polar	33892256
Isoputreanine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCCNCCCC(=O)O)[Si](C)(C)C(C)(C)C	2359.3	Semi standard non polar	33892256
Isoputreanine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCCNCCCC(=O)O)[Si](C)(C)C(C)(C)C	2268.0	Standard non polar	33892256
Isoputreanine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCCNCCCC(=O)O)[Si](C)(C)C(C)(C)C	2359.5	Standard polar	33892256
Isoputreanine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCN(CCCC(=O)O)[Si](C)(C)C(C)(C)C	2371.9	Semi standard non polar	33892256
Isoputreanine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCN(CCCC(=O)O)[Si](C)(C)C(C)(C)C	2244.8	Standard non polar	33892256
Isoputreanine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCN(CCCC(=O)O)[Si](C)(C)C(C)(C)C	2375.3	Standard polar	33892256
Isoputreanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2635.3	Semi standard non polar	33892256
Isoputreanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2540.2	Standard non polar	33892256
Isoputreanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2274.2	Standard polar	33892256
Isoputreanine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCN(CCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2572.9	Semi standard non polar	33892256
Isoputreanine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCN(CCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2499.4	Standard non polar	33892256
Isoputreanine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCN(CCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2320.8	Standard polar	33892256
Isoputreanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCCC(=O)O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2727.1	Semi standard non polar	33892256
Isoputreanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCCC(=O)O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2553.5	Standard non polar	33892256
Isoputreanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCCC(=O)O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2420.4	Standard polar	33892256
Isoputreanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2951.6	Semi standard non polar	33892256
Isoputreanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2768.5	Standard non polar	33892256
Isoputreanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2369.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Isoputreanine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0543-9100000000-5de1f1825ea135d646c0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoputreanine GC-MS (1 TMS) - 70eV, Positive	splash10-0019-9200000000-942787fa252389132cbf	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoputreanine 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 - Isoputreanine 10V, Positive-QTOF	splash10-0006-0900000000-3769e0f0ae649bd0ccb8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoputreanine 20V, Positive-QTOF	splash10-0006-9500000000-b4a22c61328c9eb31afc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoputreanine 40V, Positive-QTOF	splash10-052f-9000000000-44ad0a6822000dd383a0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoputreanine 10V, Negative-QTOF	splash10-0a4i-0900000000-f9d96fd9a35ca2da8954	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoputreanine 20V, Negative-QTOF	splash10-0aou-1900000000-5f2d6488f52e54cba765	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoputreanine 40V, Negative-QTOF	splash10-0abc-9100000000-bd66cc05e7edb395794c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoputreanine 10V, Negative-QTOF	splash10-0a4i-0900000000-7266ca4b3bc8f9efa7e6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoputreanine 20V, Negative-QTOF	splash10-0a4i-1900000000-17207ecca84cfc03acfa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoputreanine 40V, Negative-QTOF	splash10-001i-9000000000-48258f112e2c2886f87c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoputreanine 10V, Positive-QTOF	splash10-01pc-9700000000-dbfedbf1e3758aed0ad4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoputreanine 20V, Positive-QTOF	splash10-00ku-9200000000-7378c37ffd5c01a952ba	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoputreanine 40V, Positive-QTOF	splash10-052f-9000000000-9c115ae28731b78b2b97	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)	2021-09-24	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]-)	2023-02-03	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

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details

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

FDB023800

KNApSAcK ID

Not Available

Chemspider ID

150153

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

171763

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

CE1941

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 Isoputreanine (HMDB0006009)

MOL for HMDB0006009 (Isoputreanine)

3D MOL for HMDB0006009 (Isoputreanine)

3D SDF for HMDB0006009 (Isoputreanine)

3D-SDF for HMDB0006009 (Isoputreanine)

PDB for HMDB0006009 (Isoputreanine)

3D PDB for HMDB0006009 (Isoputreanine)

SMILES for HMDB0006009 (Isoputreanine)

INCHI for HMDB0006009 (Isoputreanine)

Structure for HMDB0006009 (Isoputreanine)

3D Structure for HMDB0006009 (Isoputreanine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra