NP-MRD: Showing NP-Card for DC 14 (NP0062130)

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Record Information

Version

2.0

Created at

2022-04-28 06:47:33 UTC

Updated at

2022-04-28 06:47:33 UTC

NP-MRD ID

NP0062130

Secondary Accession Numbers

None

Natural Product Identification

Common Name

DC 14

Description

3-{[(1S)-1-[(4-aminobutyl)-C-hydroxycarbonimidoyl]-3-methylbutyl]-C-hydroxycarbonimidoyl}propanoic acid belongs to the class of organic compounds known as branched fatty acids. These are fatty acids containing a branched chain. DC 14 is found in Streptomyces olivaceus. Based on a literature review very few articles have been published on 3-{[(1S)-1-[(4-aminobutyl)-C-hydroxycarbonimidoyl]-3-methylbutyl]-C-hydroxycarbonimidoyl}propanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 48 47  0  0  0  0  0  0  0  0999 V2000
    1.0345    4.3117    0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2396    3.0327    0.3490 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1182    3.2422   -1.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1413    1.8698    0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7775    0.5005    0.4036 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0037   -0.2690    0.6591 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1993   -1.5894    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275   -2.2082   -0.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4794   -2.2851    0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493   -3.1400   -0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2610   -3.6852   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6999   -3.4479    1.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1431   -4.4554   -0.9267 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836   -0.0177   -0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0113   -0.2689   -1.7629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1765   -0.2098   -0.9530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5333   -0.4072   -1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2837    0.5800   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7366    0.4126   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2716   -0.7687    0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7629   -2.0455    0.4790 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652    4.1985    1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4148    5.1684    0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308    4.3924    0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6980    3.0166    0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7659    2.4792   -1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5618    4.1957   -1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354    3.2146   -1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4165    1.9809    1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1277    2.1109    0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0480    0.0864    1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7995    0.1770    1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2775   -1.6890    0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234   -2.9741    1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2426   -3.9235   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1506   -2.5466   -1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9092   -3.9227   -1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0373   -0.6734   -2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9666   -0.3829   -2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8173   -1.4670   -0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1145    1.6255   -0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7944    0.5767    0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1667    0.4801   -1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1048    1.3212    0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3727   -0.8215    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2907   -0.5936    1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4860   -2.7058    0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2537   -2.4755    1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 13  1  0
 11 12  2  0
  5 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  1
  3 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  1
  6 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 13 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
M  END


  Mrv1652304282208472D          

 21 20  0  0  1  0            999 V2000
    8.3309    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  1  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0062130

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@H](NC(=O)CCC(O)=O)C(=O)NCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C14H27N3O4/c1-10(2)9-11(14(21)16-8-4-3-7-15)17-12(18)5-6-13(19)20/h10-11H,3-9,15H2,1-2H3,(H,16,21)(H,17,18)(H,19,20)/t11-/m0/s1

> <INCHI_KEY>
PYOHXSMHFJQYIR-NSHDSACASA-N

> <FORMULA>
C14H27N3O4

> <MOLECULAR_WEIGHT>
301.387

> <EXACT_MASS>
301.200156361

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
33.02640105305427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(1S)-1-[(4-aminobutyl)carbamoyl]-3-methylbutyl]carbamoyl}propanoic acid

> <ALOGPS_LOGP>
-2.17

> <JCHEM_LOGP>
-2.7472523123117734

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.024102228577746

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.108111634028586

> <JCHEM_PKA_STRONGEST_BASIC>
9.903449217476993

> <JCHEM_POLAR_SURFACE_AREA>
121.52

> <JCHEM_REFRACTIVITY>
78.6867

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(1S)-1-[(4-aminobutyl)carbamoyl]-3-methylbutyl]carbamoyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  N   UNK     0      15.551   7.438   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      14.217   5.128   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.883   6.668   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      10.216   8.978   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      18.218   8.978   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      19.552   6.668   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      26.220   7.438   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      16.885   5.128   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.218   4.358   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.552   5.128   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.218   2.818   0.000  0.00  0.00           C+0
CONECT    1    2    9                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    1   10   18                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18    9   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

View in JSmol

Synonyms

Value	Source
3-{[(1S)-1-[(4-aminobutyl)-C-hydroxycarbonimidoyl]-3-methylbutyl]-C-hydroxycarbonimidoyl}propanoate	Generator

Chemical Formula

C₁₄H₂₇N₃O₄

Average Mass

301.3870 Da

Monoisotopic Mass

301.20016 Da

IUPAC Name

3-{[(1S)-1-[(4-aminobutyl)carbamoyl]-3-methylbutyl]carbamoyl}propanoic acid

Traditional Name

3-{[(1S)-1-[(4-aminobutyl)carbamoyl]-3-methylbutyl]carbamoyl}propanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C[C@H](NC(=O)CCC(O)=O)C(=O)NCCCCN

InChI Identifier

InChI=1S/C14H27N3O4/c1-10(2)9-11(14(21)16-8-4-3-7-15)17-12(18)5-6-13(19)20/h10-11H,3-9,15H2,1-2H3,(H,16,21)(H,17,18)(H,19,20)/t11-/m0/s1

InChI Key

PYOHXSMHFJQYIR-NSHDSACASA-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
Streptomyces olivaceus	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as branched fatty acids. These are fatty acids containing a branched chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Branched fatty acids

Alternative Parents

Substituents

Branched fatty acid
Amino acid
Amino acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	-2.2	ALOGPS
logP	-2.7	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	4.11	ChemAxon
pKa (Strongest Basic)	9.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	121.52 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	78.69 m³·mol⁻¹	ChemAxon
Polarizability	33.03 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

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

163105609

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for DC 14 (NP0062130)

MOL for NP0062130 (DC 14)

3D MOL for NP0062130 (DC 14)

3D SDF for NP0062130 (DC 14)

3D-SDF for NP0062130 (DC 14)

PDB for NP0062130 (DC 14)

3D PDB for NP0062130 (DC 14)

SMILES for NP0062130 (DC 14)

INCHI for NP0062130 (DC 14)

Structure for NP0062130 (DC 14)

3D Structure for NP0062130 (DC 14)