NP-MRD: Showing NP-Card for {[(3r)-1-hydroxy-3-[(13-methyltetradecanoyl)oxy]hexadecylidene]amino}acetic acid (NP0248174)

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Record Information

Version

2.0

Created at

2022-09-07 10:18:53 UTC

Updated at

2022-09-07 10:18:53 UTC

NP-MRD ID

NP0248174

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{[(3r)-1-hydroxy-3-[(13-methyltetradecanoyl)oxy]hexadecylidene]amino}acetic acid

Description

Topostin b553 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. Thus, topostin B553 is considered to be a fatty amide. Based on a literature review very few articles have been published on Topostin b553.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072212182D          

 39 38  0  0  1  0            999 V2000
   16.0875    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5164    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9454    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6599    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3743    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0888    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8033    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6612    9.2881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.6612    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    8.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    8.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    7.2256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    6.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    5.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    5.5756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177    5.5756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3756    9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    8.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8046    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5190    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3769    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0914    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8059    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5203    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2348    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9493    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6637    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3782    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6637    8.4631    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 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
 16 18  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 14 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END

     RDKit          3D

102101  0  0  0  0  0  0  0  0999 V2000
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    9.4902   -0.4638   -1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
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 39102  1  0
M  END


  Mrv1652309072212182D          

 39 38  0  0  1  0            999 V2000
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   19.6599    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3743    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0888    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8033    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6612    9.2881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.6612    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    8.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    8.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    7.2256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    6.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    5.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    5.5756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177    5.5756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3756    9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    8.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8046    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5190    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3769    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0914    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8059    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5203    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2348    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9493    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6637    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3782    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6637    8.4631    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 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
 16 18  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 14 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0248174

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCC[C@H](CC(O)=NCC(O)=O)OC(=O)CCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H63NO5/c1-4-5-6-7-8-9-10-13-16-19-22-25-30(27-31(35)34-28-32(36)37)39-33(38)26-23-20-17-14-11-12-15-18-21-24-29(2)3/h29-30H,4-28H2,1-3H3,(H,34,35)(H,36,37)/t30-/m1/s1

> <INCHI_KEY>
HGZNYJPHHPDUFK-SSEXGKCCSA-N

> <FORMULA>
C33H63NO5

> <MOLECULAR_WEIGHT>
553.869

> <EXACT_MASS>
553.470624133

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
71.16117250743613

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(3R)-1-hydroxy-3-[(13-methyltetradecanoyl)oxy]hexadecylidene]amino}acetic acid

> <JCHEM_LOGP>
10.941502312897038

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.483388626559137

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7119942853715644

> <JCHEM_PKA_STRONGEST_BASIC>
1.8022650542208658

> <JCHEM_POLAR_SURFACE_AREA>
96.19000000000001

> <JCHEM_REFRACTIVITY>
160.86230000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
{[(3R)-1-hydroxy-3-[(13-methyltetradecanoyl)oxy]hexadecylidene]amino}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      30.030  15.798   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.030  17.338   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      31.364  18.108   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      32.697  17.338   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      34.031  18.108   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      35.365  17.338   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      36.698  18.108   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      38.032  17.338   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      39.366  18.108   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      40.699  17.338   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      42.033  18.108   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      43.367  17.338   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      44.700  18.108   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      46.034  17.338   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      46.034  15.798   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      44.700  15.028   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      43.367  15.798   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      44.700  13.488   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      43.367  12.718   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      43.367  11.178   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      44.700  10.408   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      42.033  10.408   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      47.368  18.108   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      48.702  17.338   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      48.702  15.798   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      50.035  18.108   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      51.369  17.338   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      52.703  18.108   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      54.036  17.338   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      55.370  18.108   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      56.704  17.338   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      58.037  18.108   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      59.371  17.338   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      60.705  18.108   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      62.038  17.338   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      63.372  18.108   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      64.706  17.338   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      66.039  18.108   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      64.706  15.798   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                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   14   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₆₃NO₅

Average Mass

553.8690 Da

Monoisotopic Mass

553.47062 Da

IUPAC Name

2-{[(3R)-1-hydroxy-3-[(13-methyltetradecanoyl)oxy]hexadecylidene]amino}acetic acid

Traditional Name

{[(3R)-1-hydroxy-3-[(13-methyltetradecanoyl)oxy]hexadecylidene]amino}acetic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC[C@H](CC(O)=NCC(O)=O)OC(=O)CCCCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C33H63NO5/c1-4-5-6-7-8-9-10-13-16-19-22-25-30(27-31(35)34-28-32(36)37)39-33(38)26-23-20-17-14-11-12-15-18-21-24-29(2)3/h29-30H,4-28H2,1-3H3,(H,34,35)(H,36,37)/t30-/m1/s1

InChI Key

HGZNYJPHHPDUFK-SSEXGKCCSA-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 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

N-acyl-alpha-amino acid
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid ester
Carboxylic acid
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
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	10.94	ChemAxon
pKa (Strongest Acidic)	3.71	ChemAxon
pKa (Strongest Basic)	1.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	96.19 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	160.86 m³·mol⁻¹	ChemAxon
Polarizability	71.16 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

8523076

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10347618

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {[(3r)-1-hydroxy-3-[(13-methyltetradecanoyl)oxy]hexadecylidene]amino}acetic acid (NP0248174)

MOL for NP0248174 ({[(3r)-1-hydroxy-3-[(13-methyltetradecanoyl)oxy]hexadecylidene]amino}acetic acid)

3D MOL for NP0248174 ({[(3r)-1-hydroxy-3-[(13-methyltetradecanoyl)oxy]hexadecylidene]amino}acetic acid)

3D SDF for NP0248174 ({[(3r)-1-hydroxy-3-[(13-methyltetradecanoyl)oxy]hexadecylidene]amino}acetic acid)

3D-SDF for NP0248174 ({[(3r)-1-hydroxy-3-[(13-methyltetradecanoyl)oxy]hexadecylidene]amino}acetic acid)

PDB for NP0248174 ({[(3r)-1-hydroxy-3-[(13-methyltetradecanoyl)oxy]hexadecylidene]amino}acetic acid)

3D PDB for NP0248174 ({[(3r)-1-hydroxy-3-[(13-methyltetradecanoyl)oxy]hexadecylidene]amino}acetic acid)

SMILES for NP0248174 ({[(3r)-1-hydroxy-3-[(13-methyltetradecanoyl)oxy]hexadecylidene]amino}acetic acid)

INCHI for NP0248174 ({[(3r)-1-hydroxy-3-[(13-methyltetradecanoyl)oxy]hexadecylidene]amino}acetic acid)

Structure for NP0248174 ({[(3r)-1-hydroxy-3-[(13-methyltetradecanoyl)oxy]hexadecylidene]amino}acetic acid)

3D Structure for NP0248174 ({[(3r)-1-hydroxy-3-[(13-methyltetradecanoyl)oxy]hexadecylidene]amino}acetic acid)