NP-MRD: Showing NP-Card for (2s)-2-({[(3ar,6r,7ar)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroinden-4-yl](hydroxy)methylidene}amino)-3-methylbutanoic acid (NP0148665)

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Record Information

Version

2.0

Created at

2022-09-02 04:26:43 UTC

Updated at

2022-09-02 04:26:43 UTC

NP-MRD ID

NP0148665

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-({[(3ar,6r,7ar)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroinden-4-yl](hydroxy)methylidene}amino)-3-methylbutanoic acid

Description

(2S)-2-({[(3aR,6R,7aR)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl](hydroxy)methylidene}amino)-3-methylbutanoic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. (2s)-2-({[(3ar,6r,7ar)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroinden-4-yl](hydroxy)methylidene}amino)-3-methylbutanoic acid is found in Pseudomonas syringae. Based on a literature review very few articles have been published on (2S)-2-({[(3aR,6R,7aR)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl](hydroxy)methylidene}amino)-3-methylbutanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 47 48  0  0  0  0  0  0  0  0999 V2000
    4.5564   -2.3866   -0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0995   -2.1394   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5123   -1.1760   -1.0598 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0689   -1.0406   -0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5939   -0.1063    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8582   -0.0957    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3365    0.9042    1.1447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6338   -0.9115   -0.2680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9968   -1.1454   -0.2626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5552   -1.4896   -1.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8196   -1.5443   -2.6037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9098   -1.7430   -1.7229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9234   -0.1303    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333    1.2245   -0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9409   -0.0776    1.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4415    0.8695    0.7072 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7569    2.2181    0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179    3.2112    0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7761    2.4953   -0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3446    2.9833   -1.3115 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7821    1.0733    0.0677 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1406    0.1648   -1.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1297   -1.9671    0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8040   -3.4787   -0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9065   -1.8904   -1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5114   -3.0967   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152   -1.7865    0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6255   -1.6059   -2.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3933   -1.7574   -1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2215    0.7025    2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1855   -2.1009    0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2926   -2.6951   -1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9662   -0.5043    0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7719    1.9823    0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704    1.3149   -1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7753    1.4982   -0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9112   -0.4593    2.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1851   -0.7904    2.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8380    0.9465    2.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909    0.5634    1.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    2.3465   -0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3058    2.4363    1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035    3.2610    1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5563    4.1858    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5836    1.0158    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9034    0.6717   -1.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647    0.0497   -1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 22  1  0
 22 21  1  0
 21 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 16  5  1  0
  5  4  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
  9 10  1  0
 10 12  1  0
 10 11  2  0
  4  3  1  0
 19 21  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  6
 22 46  1  0
 22 47  1  0
 21 45  1  1
 16 40  1  1
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
  4 29  1  0
  7 30  1  0
  9 31  1  1
 13 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 12 32  1  0
M  END


  Mrv1652309022206262D          

 22 23  0  0  1  0            999 V2000
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.5396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.3646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2089   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -2.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944   -1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  4  0  0  0
  6  8  2  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 19  1  6  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
  3 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0148665

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H]1C[C@@H]2[C@@H](CCC2=O)C(=C1)C(O)=N[C@@H](C(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H25NO4/c1-4-10-7-12-11(5-6-14(12)19)13(8-10)16(20)18-15(9(2)3)17(21)22/h8-12,15H,4-7H2,1-3H3,(H,18,20)(H,21,22)/t10-,11-,12-,15+/m1/s1

> <INCHI_KEY>
MOJHSYLNAXIDLC-BLTAXRJOSA-N

> <FORMULA>
C17H25NO4

> <MOLECULAR_WEIGHT>
307.39

> <EXACT_MASS>
307.178358289

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
33.58440196775684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-({[(3aR,6R,7aR)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl](hydroxy)methylidene}amino)-3-methylbutanoic acid

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
3.2743427279999997

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.357902531088938

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.168691410296437

> <JCHEM_PKA_STRONGEST_BASIC>
1.805497745660061

> <JCHEM_POLAR_SURFACE_AREA>
86.96000000000001

> <JCHEM_REFRACTIVITY>
83.2494

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({[(3aR,6R,7aR)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroinden-4-yl](hydroxy)methylidene}amino)-3-methylbutanoic 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       7.591   5.923   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924  -0.237   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.258  -1.007   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       3.590  -1.007   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       3.590  -2.547   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.257  -3.317   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.257  -4.857   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.923  -2.547   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.924  -3.317   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.924  -4.857   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.258  -2.547   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.650   5.553   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   22                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   16                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    9   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    5   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   16   22                                                  
CONECT   22   21    3                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

View in JSmol

Synonyms

Value	Source
(2S)-2-({[(3ar,6R,7ar)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl](hydroxy)methylidene}amino)-3-methylbutanoate	Generator

Chemical Formula

C₁₇H₂₅NO₄

Average Mass

307.3900 Da

Monoisotopic Mass

307.17836 Da

IUPAC Name

(2S)-2-({[(3aR,6R,7aR)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl](hydroxy)methylidene}amino)-3-methylbutanoic acid

Traditional Name

(2S)-2-({[(3aR,6R,7aR)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroinden-4-yl](hydroxy)methylidene}amino)-3-methylbutanoic acid

CAS Registry Number

Not Available

SMILES

CC[C@@H]1C[C@@H]2[C@@H](CCC2=O)C(=C1)C(O)=N[C@@H](C(C)C)C(O)=O

InChI Identifier

InChI=1S/C17H25NO4/c1-4-10-7-12-11(5-6-14(12)19)13(8-10)16(20)18-15(9(2)3)17(21)22/h8-12,15H,4-7H2,1-3H3,(H,18,20)(H,21,22)/t10-,11-,12-,15+/m1/s1

InChI Key

MOJHSYLNAXIDLC-BLTAXRJOSA-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

Species Name	Source	Reference
Pseudomonas syringae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

Valine or derivatives
N-acyl-alpha-amino acid
Branched fatty acid
Methyl-branched fatty acid
Fatty acyl
Ketone
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	2.43	ALOGPS
logP	3.27	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	4.17	ChemAxon
pKa (Strongest Basic)	1.81	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	5	ChemAxon
Refractivity	83.25 m³·mol⁻¹	ChemAxon
Polarizability	33.58 Å³	ChemAxon
Number of Rings	2	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

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

162866287

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-2-({[(3ar,6r,7ar)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroinden-4-yl](hydroxy)methylidene}amino)-3-methylbutanoic acid (NP0148665)

MOL for NP0148665 ((2s)-2-({[(3ar,6r,7ar)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroinden-4-yl](hydroxy)methylidene}amino)-3-methylbutanoic acid)

3D MOL for NP0148665 ((2s)-2-({[(3ar,6r,7ar)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroinden-4-yl](hydroxy)methylidene}amino)-3-methylbutanoic acid)

3D SDF for NP0148665 ((2s)-2-({[(3ar,6r,7ar)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroinden-4-yl](hydroxy)methylidene}amino)-3-methylbutanoic acid)

3D-SDF for NP0148665 ((2s)-2-({[(3ar,6r,7ar)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroinden-4-yl](hydroxy)methylidene}amino)-3-methylbutanoic acid)

PDB for NP0148665 ((2s)-2-({[(3ar,6r,7ar)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroinden-4-yl](hydroxy)methylidene}amino)-3-methylbutanoic acid)

3D PDB for NP0148665 ((2s)-2-({[(3ar,6r,7ar)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroinden-4-yl](hydroxy)methylidene}amino)-3-methylbutanoic acid)

SMILES for NP0148665 ((2s)-2-({[(3ar,6r,7ar)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroinden-4-yl](hydroxy)methylidene}amino)-3-methylbutanoic acid)

INCHI for NP0148665 ((2s)-2-({[(3ar,6r,7ar)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroinden-4-yl](hydroxy)methylidene}amino)-3-methylbutanoic acid)

Structure for NP0148665 ((2s)-2-({[(3ar,6r,7ar)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroinden-4-yl](hydroxy)methylidene}amino)-3-methylbutanoic acid)

3D Structure for NP0148665 ((2s)-2-({[(3ar,6r,7ar)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroinden-4-yl](hydroxy)methylidene}amino)-3-methylbutanoic acid)