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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:22:11 UTC

Update Date

2021-09-26 23:00:41 UTC

HMDB ID

HMDB0249666

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Carcinine

Description

Carcinine, also known as b-alanylhistamine, belongs to the class of organic compounds known as imidazoles. Imidazoles are compounds containing an imidazole ring, which is an aromatic five-member ring with two nitrogen atoms at positions 1 and 3, and three carbon atoms. Carcinine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Carcinine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Carcinine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Carcinine 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

  Mrv1652309112108222D          

 13 13  0  0  0  0            999 V2000
   -3.6037    0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9363   -0.9698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433   -1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558   -0.4269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066    0.2631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078   -0.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512    0.2631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249666

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCC(=O)NCCC1=CN=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N4O/c9-3-1-8(13)11-4-2-7-5-10-6-12-7/h5-6H,1-4,9H2,(H,10,12)(H,11,13)

> <INCHI_KEY>
ANRUJJLGVODXIK-UHFFFAOYSA-N

> <FORMULA>
C8H14N4O

> <MOLECULAR_WEIGHT>
182.227

> <EXACT_MASS>
182.116761087

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
19.643297477002097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-amino-N-[2-(1H-imidazol-5-yl)ethyl]propanamide

> <ALOGPS_LOGP>
-1.13

> <JCHEM_LOGP>
-1.9077654116666665

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
16.009859566431313

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.938219534948757

> <JCHEM_PKA_STRONGEST_BASIC>
9.126019334634385

> <JCHEM_POLAR_SURFACE_AREA>
83.8

> <JCHEM_REFRACTIVITY>
49.732000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-N-[2-(3H-imidazol-4-yl)ethyl]propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -6.727   0.348   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.320  -0.279   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -5.481  -1.810   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -6.987  -2.131   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -7.757  -0.797   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -3.986   0.491   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.653  -0.279   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -1.319   0.491   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       0.015  -0.279   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.015  -1.819   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.348   0.491   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.682  -0.279   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       4.016   0.491   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    1                                                       
CONECT    6    2    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

COMPND    HMDB0249666
HETATM    1  N1  UNL     1       4.592   1.331  -0.058  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.673   0.286  -0.407  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.318   0.488   0.229  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.397  -0.598  -0.146  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.805  -1.506  -0.896  1.00  0.00           O  
HETATM    6  N2  UNL     1       0.057  -0.610   0.343  1.00  0.00           N  
HETATM    7  C4  UNL     1      -0.829  -1.685  -0.037  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.170  -1.488   0.590  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.783  -0.201   0.158  1.00  0.00           C  
HETATM   10  C7  UNL     1      -4.009   0.281   0.550  1.00  0.00           C  
HETATM   11  N3  UNL     1      -4.184   1.468  -0.065  1.00  0.00           N  
HETATM   12  C8  UNL     1      -3.112   1.749  -0.830  1.00  0.00           C  
HETATM   13  N4  UNL     1      -2.275   0.710  -0.672  1.00  0.00           N  
HETATM   14  H1  UNL     1       5.043   1.095   0.854  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.099   2.243   0.061  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.050  -0.722  -0.133  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.515   0.284  -1.511  1.00  0.00           H  
HETATM   18  H5  UNL     1       1.923   1.485  -0.088  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.432   0.481   1.336  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.286   0.135   0.961  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.440  -2.678   0.265  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.972  -1.736  -1.144  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.064  -1.513   1.694  1.00  0.00           H  
HETATM   24  H11 UNL     1      -2.820  -2.344   0.323  1.00  0.00           H  
HETATM   25  H12 UNL     1      -4.666  -0.225   1.219  1.00  0.00           H  
HETATM   26  H13 UNL     1      -2.957   2.628  -1.444  1.00  0.00           H  
HETATM   27  H14 UNL     1      -1.335   0.641  -1.152  1.00  0.00           H  
CONECT    1    2   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5    5    6
CONECT    6    7   20
CONECT    7    8   21   22
CONECT    8    9   23   24
CONECT    9   10   10   13
CONECT   10   11   25
CONECT   11   12   12
CONECT   12   13   26
CONECT   13   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
beta-Alaninylhistamine	ChEBI
beta-Alanyl-histamine	ChEBI
beta-Alanylhistamine	ChEBI
b-Alaninylhistamine	Generator
Β-alaninylhistamine	Generator
b-Alanyl-histamine	Generator
Β-alanyl-histamine	Generator
b-Alanylhistamine	Generator
Β-alanylhistamine	Generator

Chemical Formula

C₈H₁₄N₄O

Average Molecular Weight

182.227

Monoisotopic Molecular Weight

182.116761087

IUPAC Name

3-amino-N-[2-(1H-imidazol-5-yl)ethyl]propanamide

Traditional Name

3-amino-N-[2-(3H-imidazol-4-yl)ethyl]propanamide

CAS Registry Number

Not Available

SMILES

NCCC(=O)NCCC1=CN=CN1

InChI Identifier

InChI=1S/C8H14N4O/c9-3-1-8(13)11-4-2-7-5-10-6-12-7/h5-6H,1-4,9H2,(H,10,12)(H,11,13)

InChI Key

ANRUJJLGVODXIK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as imidazoles. Imidazoles are compounds containing an imidazole ring, which is an aromatic five-member ring with two nitrogen atoms at positions 1 and 3, and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Imidazoles

Direct Parent

Imidazoles

Alternative Parents

Substituents

Imidazole
Heteroaromatic compound
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Carboximidic acid
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Amine
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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	-1.1	ALOGPS
logP	-1.9	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	12.94	ChemAxon
pKa (Strongest Basic)	9.13	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	83.8 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	49.73 m³·mol⁻¹	ChemAxon
Polarizability	19.64 Å³	ChemAxon
Number of Rings	1	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]+	138.243	30932474
DeepCCS	[M-H]-	134.416	30932474
DeepCCS	[M-2H]-	172.049	30932474
DeepCCS	[M+Na]+	147.587	30932474
AllCCS	[M+H]+	140.6	32859911
AllCCS	[M+H-H2O]+	136.7	32859911
AllCCS	[M+NH4]+	144.3	32859911
AllCCS	[M+Na]+	145.3	32859911
AllCCS	[M-H]-	141.6	32859911
AllCCS	[M+Na-2H]-	142.6	32859911
AllCCS	[M+HCOO]-	143.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Carcinine	NCCC(=O)NCCC1=CN=CN1	3007.8	Standard polar	33892256
Carcinine	NCCC(=O)NCCC1=CN=CN1	2174.0	Standard non polar	33892256
Carcinine	NCCC(=O)NCCC1=CN=CN1	2185.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Carcinine,1TMS,isomer #1	C[Si](C)(C)NCCC(=O)NCCC1=CN=C[NH]1	2244.4	Semi standard non polar	33892256
Carcinine,1TMS,isomer #1	C[Si](C)(C)NCCC(=O)NCCC1=CN=C[NH]1	2179.8	Standard non polar	33892256
Carcinine,1TMS,isomer #1	C[Si](C)(C)NCCC(=O)NCCC1=CN=C[NH]1	2947.0	Standard polar	33892256
Carcinine,1TMS,isomer #2	C[Si](C)(C)N(CCC1=CN=C[NH]1)C(=O)CCN	2073.4	Semi standard non polar	33892256
Carcinine,1TMS,isomer #2	C[Si](C)(C)N(CCC1=CN=C[NH]1)C(=O)CCN	2035.9	Standard non polar	33892256
Carcinine,1TMS,isomer #2	C[Si](C)(C)N(CCC1=CN=C[NH]1)C(=O)CCN	3116.8	Standard polar	33892256
Carcinine,1TMS,isomer #3	C[Si](C)(C)N1C=NC=C1CCNC(=O)CCN	2164.8	Semi standard non polar	33892256
Carcinine,1TMS,isomer #3	C[Si](C)(C)N1C=NC=C1CCNC(=O)CCN	2047.7	Standard non polar	33892256
Carcinine,1TMS,isomer #3	C[Si](C)(C)N1C=NC=C1CCNC(=O)CCN	3133.9	Standard polar	33892256
Carcinine,2TMS,isomer #1	C[Si](C)(C)N(CCC(=O)NCCC1=CN=C[NH]1)[Si](C)(C)C	2406.8	Semi standard non polar	33892256
Carcinine,2TMS,isomer #1	C[Si](C)(C)N(CCC(=O)NCCC1=CN=C[NH]1)[Si](C)(C)C	2344.6	Standard non polar	33892256
Carcinine,2TMS,isomer #1	C[Si](C)(C)N(CCC(=O)NCCC1=CN=C[NH]1)[Si](C)(C)C	2832.9	Standard polar	33892256
Carcinine,2TMS,isomer #2	C[Si](C)(C)NCCC(=O)N(CCC1=CN=C[NH]1)[Si](C)(C)C	2181.7	Semi standard non polar	33892256
Carcinine,2TMS,isomer #2	C[Si](C)(C)NCCC(=O)N(CCC1=CN=C[NH]1)[Si](C)(C)C	2290.1	Standard non polar	33892256
Carcinine,2TMS,isomer #2	C[Si](C)(C)NCCC(=O)N(CCC1=CN=C[NH]1)[Si](C)(C)C	2735.2	Standard polar	33892256
Carcinine,2TMS,isomer #3	C[Si](C)(C)NCCC(=O)NCCC1=CN=CN1[Si](C)(C)C	2311.5	Semi standard non polar	33892256
Carcinine,2TMS,isomer #3	C[Si](C)(C)NCCC(=O)NCCC1=CN=CN1[Si](C)(C)C	2209.6	Standard non polar	33892256
Carcinine,2TMS,isomer #3	C[Si](C)(C)NCCC(=O)NCCC1=CN=CN1[Si](C)(C)C	2736.9	Standard polar	33892256
Carcinine,2TMS,isomer #4	C[Si](C)(C)N(CCC1=CN=CN1[Si](C)(C)C)C(=O)CCN	2135.6	Semi standard non polar	33892256
Carcinine,2TMS,isomer #4	C[Si](C)(C)N(CCC1=CN=CN1[Si](C)(C)C)C(=O)CCN	2182.1	Standard non polar	33892256
Carcinine,2TMS,isomer #4	C[Si](C)(C)N(CCC1=CN=CN1[Si](C)(C)C)C(=O)CCN	2885.2	Standard polar	33892256
Carcinine,3TMS,isomer #1	C[Si](C)(C)N(CCC1=CN=C[NH]1)C(=O)CCN([Si](C)(C)C)[Si](C)(C)C	2323.5	Semi standard non polar	33892256
Carcinine,3TMS,isomer #1	C[Si](C)(C)N(CCC1=CN=C[NH]1)C(=O)CCN([Si](C)(C)C)[Si](C)(C)C	2443.1	Standard non polar	33892256
Carcinine,3TMS,isomer #1	C[Si](C)(C)N(CCC1=CN=C[NH]1)C(=O)CCN([Si](C)(C)C)[Si](C)(C)C	2593.5	Standard polar	33892256
Carcinine,3TMS,isomer #2	C[Si](C)(C)N(CCC(=O)NCCC1=CN=CN1[Si](C)(C)C)[Si](C)(C)C	2477.7	Semi standard non polar	33892256
Carcinine,3TMS,isomer #2	C[Si](C)(C)N(CCC(=O)NCCC1=CN=CN1[Si](C)(C)C)[Si](C)(C)C	2363.1	Standard non polar	33892256
Carcinine,3TMS,isomer #2	C[Si](C)(C)N(CCC(=O)NCCC1=CN=CN1[Si](C)(C)C)[Si](C)(C)C	2600.3	Standard polar	33892256
Carcinine,3TMS,isomer #3	C[Si](C)(C)NCCC(=O)N(CCC1=CN=CN1[Si](C)(C)C)[Si](C)(C)C	2239.4	Semi standard non polar	33892256
Carcinine,3TMS,isomer #3	C[Si](C)(C)NCCC(=O)N(CCC1=CN=CN1[Si](C)(C)C)[Si](C)(C)C	2313.3	Standard non polar	33892256
Carcinine,3TMS,isomer #3	C[Si](C)(C)NCCC(=O)N(CCC1=CN=CN1[Si](C)(C)C)[Si](C)(C)C	2537.5	Standard polar	33892256
Carcinine,4TMS,isomer #1	C[Si](C)(C)N(CCC1=CN=CN1[Si](C)(C)C)C(=O)CCN([Si](C)(C)C)[Si](C)(C)C	2422.7	Semi standard non polar	33892256
Carcinine,4TMS,isomer #1	C[Si](C)(C)N(CCC1=CN=CN1[Si](C)(C)C)C(=O)CCN([Si](C)(C)C)[Si](C)(C)C	2476.9	Standard non polar	33892256
Carcinine,4TMS,isomer #1	C[Si](C)(C)N(CCC1=CN=CN1[Si](C)(C)C)C(=O)CCN([Si](C)(C)C)[Si](C)(C)C	2460.5	Standard polar	33892256
Carcinine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCC(=O)NCCC1=CN=C[NH]1	2456.1	Semi standard non polar	33892256
Carcinine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCC(=O)NCCC1=CN=C[NH]1	2413.4	Standard non polar	33892256
Carcinine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCC(=O)NCCC1=CN=C[NH]1	3012.2	Standard polar	33892256
Carcinine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCC1=CN=C[NH]1)C(=O)CCN	2263.5	Semi standard non polar	33892256
Carcinine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCC1=CN=C[NH]1)C(=O)CCN	2260.0	Standard non polar	33892256
Carcinine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCC1=CN=C[NH]1)C(=O)CCN	3144.1	Standard polar	33892256
Carcinine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C=NC=C1CCNC(=O)CCN	2449.2	Semi standard non polar	33892256
Carcinine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C=NC=C1CCNC(=O)CCN	2250.6	Standard non polar	33892256
Carcinine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C=NC=C1CCNC(=O)CCN	3170.6	Standard polar	33892256
Carcinine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCC(=O)NCCC1=CN=C[NH]1)[Si](C)(C)C(C)(C)C	2784.3	Semi standard non polar	33892256
Carcinine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCC(=O)NCCC1=CN=C[NH]1)[Si](C)(C)C(C)(C)C	2762.1	Standard non polar	33892256
Carcinine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCC(=O)NCCC1=CN=C[NH]1)[Si](C)(C)C(C)(C)C	2888.4	Standard polar	33892256
Carcinine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCC(=O)N(CCC1=CN=C[NH]1)[Si](C)(C)C(C)(C)C	2602.0	Semi standard non polar	33892256
Carcinine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCC(=O)N(CCC1=CN=C[NH]1)[Si](C)(C)C(C)(C)C	2681.2	Standard non polar	33892256
Carcinine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCC(=O)N(CCC1=CN=C[NH]1)[Si](C)(C)C(C)(C)C	2818.0	Standard polar	33892256
Carcinine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCC(=O)NCCC1=CN=CN1[Si](C)(C)C(C)(C)C	2786.0	Semi standard non polar	33892256
Carcinine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCC(=O)NCCC1=CN=CN1[Si](C)(C)C(C)(C)C	2620.0	Standard non polar	33892256
Carcinine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCC(=O)NCCC1=CN=CN1[Si](C)(C)C(C)(C)C	2788.4	Standard polar	33892256
Carcinine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)CCN	2614.3	Semi standard non polar	33892256
Carcinine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)CCN	2588.6	Standard non polar	33892256
Carcinine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)CCN	2896.4	Standard polar	33892256
Carcinine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCC1=CN=C[NH]1)C(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2939.3	Semi standard non polar	33892256
Carcinine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCC1=CN=C[NH]1)C(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3002.4	Standard non polar	33892256
Carcinine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCC1=CN=C[NH]1)C(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2785.8	Standard polar	33892256
Carcinine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCC(=O)NCCC1=CN=CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3121.7	Semi standard non polar	33892256
Carcinine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCC(=O)NCCC1=CN=CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2960.5	Standard non polar	33892256
Carcinine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCC(=O)NCCC1=CN=CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2769.5	Standard polar	33892256
Carcinine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCC(=O)N(CCC1=CN=CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2918.6	Semi standard non polar	33892256
Carcinine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCC(=O)N(CCC1=CN=CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2896.7	Standard non polar	33892256
Carcinine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCC(=O)N(CCC1=CN=CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2738.9	Standard polar	33892256
Carcinine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3271.7	Semi standard non polar	33892256
Carcinine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3196.5	Standard non polar	33892256
Carcinine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2762.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Carcinine GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9200000000-36707511186569807bc0	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carcinine 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 - Carcinine 10V, Negative-QTOF	splash10-001i-0900000000-e5760a641f33b8f245c7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carcinine 20V, Negative-QTOF	splash10-03di-4900000000-14c0b9d98957c15fbb2a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carcinine 40V, Negative-QTOF	splash10-0006-9000000000-81c031d0570ce3a20ad8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carcinine 10V, Positive-QTOF	splash10-01qa-3900000000-b754f12f634ba4434083	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carcinine 20V, Positive-QTOF	splash10-0002-9300000000-c2565c8af438dd9de1d2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carcinine 40V, Positive-QTOF	splash10-03dj-9500000000-f6c068e8c6a3fed7d619	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

Not Available

Chemspider ID

2476

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2574

PDB ID

Not Available

ChEBI ID

131429

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

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 Carcinine (HMDB0249666)

MOL for HMDB0249666 (Carcinine)

3D MOL for HMDB0249666 (Carcinine)

3D SDF for HMDB0249666 (Carcinine)

3D-SDF for HMDB0249666 (Carcinine)

PDB for HMDB0249666 (Carcinine)

3D PDB for HMDB0249666 (Carcinine)

SMILES for HMDB0249666 (Carcinine)

INCHI for HMDB0249666 (Carcinine)

Structure for HMDB0249666 (Carcinine)

3D Structure for HMDB0249666 (Carcinine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra