NP-MRD: Showing NP-Card for Balenine (NP0087408)

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Record Information

Version

2.0

Created at

2022-05-11 16:48:52 UTC

Updated at

2022-05-11 16:48:52 UTC

NP-MRD ID

NP0087408

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Balenine

Description

Balenine belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Balenine is a very strong basic compound (based on its pKa). Balenine has been identified in the muscles of several species of mammal (including man), and the chicken.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 33 33  0  0  0  0  0  0  0  0999 V2000
    5.4636   -0.9442   -0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277   -0.5401   -0.6027 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5469   -0.8033   -1.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3330   -0.2507   -1.7702 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1388    0.3696   -0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8961    1.0893   -0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046    0.1410    0.3197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3569    0.8494    0.6338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5530    0.4792   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5342   -0.4577   -0.8546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8231    1.1692    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9358    0.5832   -0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0990   -0.8175   -0.2435 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600   -0.5243    1.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2542   -0.4274    2.6511 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4986   -1.3084    1.5728 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2893    0.1788    0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0750   -0.0423    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901   -1.5954    0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9451   -1.5281   -0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0052   -1.3697   -2.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1662    1.9176    0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895    1.5594   -1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3134   -0.6371   -0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3719    1.6187    1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7465    2.2635    0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0912    0.9937    1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8770    1.1635   -0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7324    0.7793   -1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0986   -1.0951   -0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7537   -1.0583    0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4739   -2.3176    1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4465    0.5615    1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  7 14  1  0
 14 16  1  0
 14 15  2  0
  5 17  2  0
 17  2  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  6
  8 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 16 32  1  0
 17 33  1  0
M  END


  Mrv0541 02231220282D          

 17 17  0  0  1  0            999 V2000
   18.8281   -6.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5309   -8.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1719   -9.9825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2142   -6.4653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9567   -8.9027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9171   -7.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4691   -7.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1719   -8.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6871   -9.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2761   -7.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9567   -9.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9171  -10.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5732   -6.0239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8084   -3.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5113   -5.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7662   -5.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0633   -4.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7  4  1  6  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  4 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0087408

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C=NC(C[C@H](NC(=O)CCN)C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N4O3/c1-14-5-7(12-6-14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1

> <INCHI_KEY>
SLRNWACWRVGMKD-QMMMGPOBSA-N

> <FORMULA>
C10H16N4O3

> <MOLECULAR_WEIGHT>
240.259

> <EXACT_MASS>
240.122240398

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
24.725935365985453

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(3-aminopropanamido)-3-(1-methyl-1H-imidazol-4-yl)propanoic acid

> <ALOGPS_LOGP>
-2.81

> <JCHEM_LOGP>
-3.949926943537682

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.733044230540045

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4328050274915736

> <JCHEM_PKA_STRONGEST_BASIC>
9.12504709893975

> <JCHEM_POLAR_SURFACE_AREA>
110.24

> <JCHEM_REFRACTIVITY>
59.892900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(3-aminopropanamido)-3-(1-methylimidazol-4-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      35.146 -12.709   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      34.591 -15.318   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0      32.054 -18.634   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      32.133 -12.069   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      33.519 -16.618   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      31.579 -14.678   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      32.609 -13.533   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      32.054 -16.142   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      31.149 -17.388   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      34.115 -13.854   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      33.519 -18.158   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.579 -20.099   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      34.670 -11.245   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      33.242  -6.851   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      32.688  -9.460   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.164 -10.924   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.718  -8.315   0.000  0.00  0.00           C+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3    9   11   12                                                  
CONECT    4    7   16                                                       
CONECT    5    8   11                                                       
CONECT    6    7    8                                                       
CONECT    7    4    6   10                                                  
CONECT    8    5    6    9                                                  
CONECT    9    3    8                                                       
CONECT   10    1    2    7                                                  
CONECT   11    3    5                                                       
CONECT   12    3                                                            
CONECT   13   16                                                            
CONECT   14   17                                                            
CONECT   15   16   17                                                       
CONECT   16   13   15    4                                                  
CONECT   17   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

View in JSmol

Synonyms

Value	Source
N-beta-Alanyl-1-methyl-histidine	HMDB
N-beta-Alanyl-1-methyl-L-histidine	HMDB
N(beta)-Alanyl-1-methyl-histidine	HMDB
N-beta-Ala-1-methyl-his	HMDB
(2S)-2-[(3-Amino-1-hydroxypropylidene)amino]-3-(1-methyl-1H-imidazol-4-yl)propanoate	HMDB
Balenine	MeSH

Chemical Formula

C₁₀H₁₆N₄O₃

Average Mass

240.2590 Da

Monoisotopic Mass

240.12224 Da

IUPAC Name

(2S)-2-(3-aminopropanamido)-3-(1-methyl-1H-imidazol-4-yl)propanoic acid

Traditional Name

(2S)-2-(3-aminopropanamido)-3-(1-methylimidazol-4-yl)propanoic acid

CAS Registry Number

Not Available

SMILES

CN1C=NC(C[C@H](NC(=O)CCN)C(O)=O)=C1

InChI Identifier

InChI=1S/C10H16N4O3/c1-14-5-7(12-6-14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1

InChI Key

SLRNWACWRVGMKD-QMMMGPOBSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Histidine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Beta amino acid or derivatives
Alpha-amino acid or derivatives
Imidazolyl carboxylic acid derivative
N-substituted imidazole
Azole
Imidazole
Heteroaromatic compound
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Amino acid
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Primary amine
Amine
Organopnictogen compound
Organic oxide
Primary aliphatic amine
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	-2.8	ALOGPS
logP	-3.9	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.43	ChemAxon
pKa (Strongest Basic)	9.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	110.24 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	59.89 m³·mol⁻¹	ChemAxon
Polarizability	24.73 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

External Links

HMDB ID

HMDB0005769

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB023759

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10198648

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Balenine (NP0087408)

MOL for NP0087408 (Balenine)

3D MOL for NP0087408 (Balenine)

3D SDF for NP0087408 (Balenine)

3D-SDF for NP0087408 (Balenine)

PDB for NP0087408 (Balenine)

3D PDB for NP0087408 (Balenine)

SMILES for NP0087408 (Balenine)

INCHI for NP0087408 (Balenine)

Structure for NP0087408 (Balenine)

3D Structure for NP0087408 (Balenine)