NP-MRD: Showing NP-Card for (2s,3r)-2-({1-hydroxy-2-[(1r,2r)-3-oxo-2-pentylcyclopentyl]ethylidene}amino)-3-methylpentanoic acid (NP0144988)

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Record Information

Version

2.0

Created at

2022-09-02 00:05:14 UTC

Updated at

2022-09-02 00:05:15 UTC

NP-MRD ID

NP0144988

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r)-2-({1-hydroxy-2-[(1r,2r)-3-oxo-2-pentylcyclopentyl]ethylidene}amino)-3-methylpentanoic acid

Description

N-<9,10-dihydrojasmonoyl>-(S)-isoleucine, also known as N--(S)-isoleucine, belongs to the class of organic compounds known as isoleucine and derivatives. Isoleucine and derivatives are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on N-<9,10-dihydrojasmonoyl>-(S)-isoleucine.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 54 54  0  0  0  0  0  0  0  0999 V2000
    7.1344    0.4319   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2337   -0.7615    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7700   -0.3511    0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729    0.4270   -0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8914    0.8998   -0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823   -0.0952   -0.5538 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7540   -0.6718    0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9047   -1.7652    1.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531    0.5072    1.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4239    1.2515    0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5112    0.7536   -0.5030 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6878    0.1269   -1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631   -1.1246   -0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3717   -2.2602   -0.6820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2672   -1.2688    0.0324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3028   -0.3316    0.3268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2222    0.1181    1.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198   -0.4370    2.5288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9887    1.1452    2.2295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6236   -1.0153    0.0433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7429   -1.4498   -1.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7594   -0.1790    0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8459    1.1811   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1411    0.7949   -1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1641    0.1064    0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8114    1.2013    0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5140   -1.2826    1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2788   -1.4516   -0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6389    0.1879    1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2389   -1.3518    0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4452   -0.1115   -1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9181    1.3594   -0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8172    1.6971    0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6645    1.4919   -1.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471   -0.8387   -1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307    0.1916    2.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3688    1.0559    1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5567    1.1918    1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    2.3387    0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7204    1.6640   -1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4313   -0.0148   -2.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4692    0.9442   -1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7955   -3.1133   -1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404    0.5071   -0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3583    1.0632    3.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6228   -1.9465    0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7901   -1.9921   -1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7790   -0.5880   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5694   -2.1558   -1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7988   -0.0686    1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7411   -0.6825    0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5002    1.1507   -1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4119    1.8405    0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8941    1.6798   -0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 16 17  1  0
 17 19  1  0
 17 18  2  0
 11 10  1  0
 10  9  1  0
  9  7  1  0
  7  8  2  0
  7  6  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  6
 11 40  1  6
 12 41  1  0
 12 42  1  0
 14 43  1  0
 16 44  1  6
 20 46  1  1
 21 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
 19 45  1  0
 10 38  1  0
 10 39  1  0
  9 36  1  0
  9 37  1  0
M  END


  Mrv1652309022202052D          

 23 23  0  0  1  0            999 V2000
   -1.9319    5.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1473    5.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342    4.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504    5.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8635    4.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482    4.8014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9031    5.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4182    6.2534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281    5.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9830    4.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3156    4.3164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3156    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301    2.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7445    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    2.2539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4590    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  4  0  0  0
 13 15  2  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0144988

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC[C@@H]1[C@@H](CC(O)=N[C@@H]([C@H](C)CC)C(O)=O)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H31NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h12-14,17H,4-11H2,1-3H3,(H,19,21)(H,22,23)/t12-,13-,14-,17+/m1/s1

> <INCHI_KEY>
CEONHUOPPCKWAP-WBOJAVRRSA-N

> <FORMULA>
C18H31NO4

> <MOLECULAR_WEIGHT>
325.449

> <EXACT_MASS>
325.225308482

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.135416216378225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R)-2-({1-hydroxy-2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]ethylidene}amino)-3-methylpentanoic acid

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
4.391381550333334

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.112749733364507

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0988226833411705

> <JCHEM_PKA_STRONGEST_BASIC>
1.6463588765005077

> <JCHEM_POLAR_SURFACE_AREA>
86.96

> <JCHEM_REFRACTIVITY>
88.85559999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-2-({1-hydroxy-2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]ethylidene}amino)-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.606   9.596   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.142  10.072   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.997   9.041   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.468   9.517   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.612   8.487   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.077   8.963   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.552  10.427   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.647  11.673   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.092  10.427   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.568   8.963   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.322   8.057   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.322   6.517   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.656   5.747   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.990   6.517   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       5.656   4.207   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       6.990   3.437   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.990   1.897   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.323   1.127   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.656   1.127   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.323   4.207   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.323   5.747   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.657   3.437   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.991   4.207   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   16   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

View in JSmol

Synonyms

Value	Source
N--(S)-Isoleucine	Generator

Chemical Formula

C₁₈H₃₁NO₄

Average Mass

325.4490 Da

Monoisotopic Mass

325.22531 Da

IUPAC Name

(2S,3R)-2-({1-hydroxy-2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]ethylidene}amino)-3-methylpentanoic acid

Traditional Name

(2S,3R)-2-({1-hydroxy-2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]ethylidene}amino)-3-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

CCCCC[C@@H]1[C@@H](CC(O)=N[C@@H]([C@H](C)CC)C(O)=O)CCC1=O

InChI Identifier

InChI=1S/C18H31NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h12-14,17H,4-11H2,1-3H3,(H,19,21)(H,22,23)/t12-,13-,14-,17+/m1/s1

InChI Key

CEONHUOPPCKWAP-WBOJAVRRSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoleucine and derivatives. Isoleucine and derivatives are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Isoleucine and derivatives

Alternative Parents

Substituents

Isoleucine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Branched fatty acid
Methyl-branched fatty acid
Fatty acyl
Fatty acid
Carboxamide group
Ketone
Secondary carboxylic acid amide
Cyclic ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Organonitrogen compound
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	3.6	ALOGPS
logP	4.39	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	4.1	ChemAxon
pKa (Strongest Basic)	1.65	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	86.96 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	88.86 m³·mol⁻¹	ChemAxon
Polarizability	37.14 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

78438356

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

98860402

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r)-2-({1-hydroxy-2-[(1r,2r)-3-oxo-2-pentylcyclopentyl]ethylidene}amino)-3-methylpentanoic acid (NP0144988)

MOL for NP0144988 ((2s,3r)-2-({1-hydroxy-2-[(1r,2r)-3-oxo-2-pentylcyclopentyl]ethylidene}amino)-3-methylpentanoic acid)

3D MOL for NP0144988 ((2s,3r)-2-({1-hydroxy-2-[(1r,2r)-3-oxo-2-pentylcyclopentyl]ethylidene}amino)-3-methylpentanoic acid)

3D SDF for NP0144988 ((2s,3r)-2-({1-hydroxy-2-[(1r,2r)-3-oxo-2-pentylcyclopentyl]ethylidene}amino)-3-methylpentanoic acid)

3D-SDF for NP0144988 ((2s,3r)-2-({1-hydroxy-2-[(1r,2r)-3-oxo-2-pentylcyclopentyl]ethylidene}amino)-3-methylpentanoic acid)

PDB for NP0144988 ((2s,3r)-2-({1-hydroxy-2-[(1r,2r)-3-oxo-2-pentylcyclopentyl]ethylidene}amino)-3-methylpentanoic acid)

3D PDB for NP0144988 ((2s,3r)-2-({1-hydroxy-2-[(1r,2r)-3-oxo-2-pentylcyclopentyl]ethylidene}amino)-3-methylpentanoic acid)

SMILES for NP0144988 ((2s,3r)-2-({1-hydroxy-2-[(1r,2r)-3-oxo-2-pentylcyclopentyl]ethylidene}amino)-3-methylpentanoic acid)

INCHI for NP0144988 ((2s,3r)-2-({1-hydroxy-2-[(1r,2r)-3-oxo-2-pentylcyclopentyl]ethylidene}amino)-3-methylpentanoic acid)

Structure for NP0144988 ((2s,3r)-2-({1-hydroxy-2-[(1r,2r)-3-oxo-2-pentylcyclopentyl]ethylidene}amino)-3-methylpentanoic acid)

3D Structure for NP0144988 ((2s,3r)-2-({1-hydroxy-2-[(1r,2r)-3-oxo-2-pentylcyclopentyl]ethylidene}amino)-3-methylpentanoic acid)