NP-MRD: Showing NP-Card for (2s,3r,4s)-6-{[(2r,3e,5r)-1,5-dihydroxy-2,4-dimethylhept-3-en-1-ylidene]amino}-3-hydroxy-2,4-dimethyl-5-oxohexanoic acid (NP0204374)

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Record Information

Version

2.0

Created at

2022-09-05 00:02:14 UTC

Updated at

2022-09-05 00:02:14 UTC

NP-MRD ID

NP0204374

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s)-6-{[(2r,3e,5r)-1,5-dihydroxy-2,4-dimethylhept-3-en-1-ylidene]amino}-3-hydroxy-2,4-dimethyl-5-oxohexanoic acid

Description

(2S,3R,4S)-6-{[(2R,3E,5R)-1,5-dihydroxy-2,4-dimethylhept-3-en-1-ylidene]amino}-3-hydroxy-2,4-dimethyl-5-oxohexanoic acid belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain. Based on a literature review very few articles have been published on (2S,3R,4S)-6-{[(2R,3E,5R)-1,5-dihydroxy-2,4-dimethylhept-3-en-1-ylidene]amino}-3-hydroxy-2,4-dimethyl-5-oxohexanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 53 52  0  0  0  0  0  0  0  0999 V2000
   -6.5025    0.6641    1.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9112    0.6168   -0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9237   -0.4465   -0.6480 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5278   -0.3064   -1.9923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6889   -0.3556    0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7852   -0.6092    1.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5308   -0.0533   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2257    0.0989    0.2783 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9969    0.0288    1.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769   -0.9037   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467   -2.2439   -0.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7579   -0.5149   -0.9606 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243   -1.3655   -1.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0215   -0.7523   -1.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8133   -1.4474   -2.5324 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    0.6080   -1.4565 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4290    1.6528   -1.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6201    0.7132    0.0323 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4810    0.4267    0.7612 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7328   -0.2624    0.4138 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9740   -0.2037    1.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9497    0.1512   -0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4637   -0.6733   -1.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5094    1.4267   -0.1438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9452    1.2439    1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4781    1.2387    0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8399   -0.3334    1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3778    1.6019   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7674    0.5484   -1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3393   -1.4732   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2422   -1.1776   -2.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0115   -1.3436    2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7355   -1.2259    1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271    0.2576    2.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900    0.1144   -1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8164    1.1227   -0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0097    0.5641    1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7424   -1.0060    2.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6727    0.5782    2.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4668   -2.5681   -0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9244   -2.2940   -0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412   -1.7456   -2.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4087    0.8414   -1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7761    1.9436   -1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8342    1.3015   -2.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9839    2.5721   -2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9485    1.7531    0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576    0.9954    1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4499   -1.2857    0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2645   -1.2114    2.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8003    0.4779    2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0318    0.0583    2.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9302    2.2023    0.0831 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
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 24  1  0
 22 23  2  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  6
  4 31  1  0
  6 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  6
  9 37  1  0
  9 38  1  0
  9 39  1  0
 11 40  1  0
 13 41  1  0
 13 42  1  0
 16 43  1  6
 17 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  6
 19 48  1  0
 20 49  1  6
 21 50  1  0
 21 51  1  0
 21 52  1  0
 24 53  1  0
M  END


  Mrv1652309052202022D          

 24 23  0  0  1  0            999 V2000
   -2.5263    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    3.0789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5263    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   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  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0204374

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](O)C(\C)=C\[C@@H](C)C(O)=NCC(=O)[C@@H](C)[C@@H](O)[C@H](C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H29NO6/c1-6-13(19)9(2)7-10(3)16(22)18-8-14(20)11(4)15(21)12(5)17(23)24/h7,10-13,15,19,21H,6,8H2,1-5H3,(H,18,22)(H,23,24)/b9-7+/t10-,11-,12+,13-,15-/m1/s1

> <INCHI_KEY>
IMRHMSHHXXIIPX-ZIIDSXHSSA-N

> <FORMULA>
C17H29NO6

> <MOLECULAR_WEIGHT>
343.42

> <EXACT_MASS>
343.199487658

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
36.7483119028774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4S)-6-{[(2R,3E,5R)-1,5-dihydroxy-2,4-dimethylhept-3-en-1-ylidene]amino}-3-hydroxy-2,4-dimethyl-5-oxohexanoic acid

> <JCHEM_LOGP>
1.5377744870530323

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.526526939406536

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0159825381764875

> <JCHEM_PKA_STRONGEST_BASIC>
2.681765433514778

> <JCHEM_POLAR_SURFACE_AREA>
127.42

> <JCHEM_REFRACTIVITY>
90.0443

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S)-6-{[(2R,3E,5R)-1,5-dihydroxy-2,4-dimethylhept-3-en-1-ylidene]amino}-3-hydroxy-2,4-dimethyl-5-oxohexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.716   8.057   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.382   7.287   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.382   5.747   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.716   4.977   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.048   4.977   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.715   5.747   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.048   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.715   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.715   1.127   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.619   3.437   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.619   4.977   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       1.953   2.667   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.620   1.127   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.954   4.977   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.287   1.127   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.621   4.977   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

View in JSmol

Synonyms

Value	Source
(2S,3R,4S)-6-{[(2R,3E,5R)-1,5-dihydroxy-2,4-dimethylhept-3-en-1-ylidene]amino}-3-hydroxy-2,4-dimethyl-5-oxohexanoate	Generator

Chemical Formula

C₁₇H₂₉NO₆

Average Mass

343.4200 Da

Monoisotopic Mass

343.19949 Da

IUPAC Name

(2S,3R,4S)-6-{[(2R,3E,5R)-1,5-dihydroxy-2,4-dimethylhept-3-en-1-ylidene]amino}-3-hydroxy-2,4-dimethyl-5-oxohexanoic acid

Traditional Name

(2S,3R,4S)-6-{[(2R,3E,5R)-1,5-dihydroxy-2,4-dimethylhept-3-en-1-ylidene]amino}-3-hydroxy-2,4-dimethyl-5-oxohexanoic acid

CAS Registry Number

Not Available

SMILES

CC[C@@H](O)C(\C)=C\[C@@H](C)C(O)=NCC(=O)[C@@H](C)[C@@H](O)[C@H](C)C(O)=O

InChI Identifier

InChI=1S/C17H29NO6/c1-6-13(19)9(2)7-10(3)16(22)18-8-14(20)11(4)15(21)12(5)17(23)24/h7,10-13,15,19,21H,6,8H2,1-5H3,(H,18,22)(H,23,24)/b9-7+/t10-,11-,12+,13-,15-/m1/s1

InChI Key

IMRHMSHHXXIIPX-ZIIDSXHSSA-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 medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Medium-chain hydroxy acids and derivatives

Direct Parent

Medium-chain hydroxy acids and derivatives

Alternative Parents

Substituents

Medium-chain hydroxy acid
Medium-chain fatty acid
Methyl-branched fatty acid
Hydroxy fatty acid
Branched fatty acid
Beta-hydroxy acid
Amino fatty acid
Fatty acyl
Beta-hydroxy ketone
Secondary alcohol
Ketone
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
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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	1.54	ChemAxon
pKa (Strongest Acidic)	4.02	ChemAxon
pKa (Strongest Basic)	2.68	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	127.42 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	90.04 m³·mol⁻¹	ChemAxon
Polarizability	36.75 Å³	ChemAxon
Number of Rings	0	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

163191076

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,4s)-6-{[(2r,3e,5r)-1,5-dihydroxy-2,4-dimethylhept-3-en-1-ylidene]amino}-3-hydroxy-2,4-dimethyl-5-oxohexanoic acid (NP0204374)

MOL for NP0204374 ((2s,3r,4s)-6-{[(2r,3e,5r)-1,5-dihydroxy-2,4-dimethylhept-3-en-1-ylidene]amino}-3-hydroxy-2,4-dimethyl-5-oxohexanoic acid)

3D MOL for NP0204374 ((2s,3r,4s)-6-{[(2r,3e,5r)-1,5-dihydroxy-2,4-dimethylhept-3-en-1-ylidene]amino}-3-hydroxy-2,4-dimethyl-5-oxohexanoic acid)

3D SDF for NP0204374 ((2s,3r,4s)-6-{[(2r,3e,5r)-1,5-dihydroxy-2,4-dimethylhept-3-en-1-ylidene]amino}-3-hydroxy-2,4-dimethyl-5-oxohexanoic acid)

3D-SDF for NP0204374 ((2s,3r,4s)-6-{[(2r,3e,5r)-1,5-dihydroxy-2,4-dimethylhept-3-en-1-ylidene]amino}-3-hydroxy-2,4-dimethyl-5-oxohexanoic acid)

PDB for NP0204374 ((2s,3r,4s)-6-{[(2r,3e,5r)-1,5-dihydroxy-2,4-dimethylhept-3-en-1-ylidene]amino}-3-hydroxy-2,4-dimethyl-5-oxohexanoic acid)

3D PDB for NP0204374 ((2s,3r,4s)-6-{[(2r,3e,5r)-1,5-dihydroxy-2,4-dimethylhept-3-en-1-ylidene]amino}-3-hydroxy-2,4-dimethyl-5-oxohexanoic acid)

SMILES for NP0204374 ((2s,3r,4s)-6-{[(2r,3e,5r)-1,5-dihydroxy-2,4-dimethylhept-3-en-1-ylidene]amino}-3-hydroxy-2,4-dimethyl-5-oxohexanoic acid)

INCHI for NP0204374 ((2s,3r,4s)-6-{[(2r,3e,5r)-1,5-dihydroxy-2,4-dimethylhept-3-en-1-ylidene]amino}-3-hydroxy-2,4-dimethyl-5-oxohexanoic acid)

Structure for NP0204374 ((2s,3r,4s)-6-{[(2r,3e,5r)-1,5-dihydroxy-2,4-dimethylhept-3-en-1-ylidene]amino}-3-hydroxy-2,4-dimethyl-5-oxohexanoic acid)

3D Structure for NP0204374 ((2s,3r,4s)-6-{[(2r,3e,5r)-1,5-dihydroxy-2,4-dimethylhept-3-en-1-ylidene]amino}-3-hydroxy-2,4-dimethyl-5-oxohexanoic acid)