NP-MRD: Showing NP-Card for (3-amino-3-{[(1s)-1-{[(1s)-1-carboxy-3-methylbutyl]-c-hydroxycarbonimidoyl}ethyl]-c-hydroxycarbonimidoyl}propyl)(hydroxymethyl)oxo-λ⁵-phosphanylium (NP0316464)

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Record Information

Version

2.0

Created at

2022-09-11 15:40:43 UTC

Updated at

2022-09-11 15:40:43 UTC

NP-MRD ID

NP0316464

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3-amino-3-{[(1s)-1-{[(1s)-1-carboxy-3-methylbutyl]-c-hydroxycarbonimidoyl}ethyl]-c-hydroxycarbonimidoyl}propyl)(hydroxymethyl)oxo-λ⁵-phosphanylium

Description

92567-89-0, Also known as phosalacine, belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. (3-amino-3-{[(1s)-1-{[(1s)-1-carboxy-3-methylbutyl]-c-hydroxycarbonimidoyl}ethyl]-c-hydroxycarbonimidoyl}propyl)(hydroxymethyl)oxo-λ⁵-phosphanylium is found in Kitasatospora phosalacinea. Based on a literature review very few articles have been published on 92567-89-0.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 51 50  0  0  0  0  0  0  0  0999 V2000
   -3.7458    2.0529   -1.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7379    0.9386   -1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3112    0.6765    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1651   -0.3569   -1.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0169   -0.8148   -0.6697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0257    0.2043   -0.6946 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035    0.3195    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1655    1.3956   -0.1231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7278   -0.6642    1.1608 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6756    0.1229    2.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182   -1.5397    0.9230 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5573   -1.4390    0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430   -2.5909    0.6409 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162   -0.2274    1.2909 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1970   -0.5946    2.4250 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1254    0.3375    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1717   -0.6069   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0994    0.2082   -1.7255 P   0  0  0  0  0  4  0  0  0  0  0  0
    4.3626    0.4840   -3.0179 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4171    1.3793   -1.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4355    1.4154   -2.1777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5273   -2.1175   -1.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3690   -2.2518   -1.6305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3546   -3.2314   -1.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0008    2.0331   -1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2577    2.1309   -0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2960    3.0293   -1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5528    1.2291   -1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8340   -0.3137    0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4957    0.5975    1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0210    1.4851    0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9329   -1.1173   -1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678   -0.1405   -2.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4685   -1.0230    0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4198    2.2795    0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6770   -1.3361    1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618   -0.2823    3.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4997    1.1999    2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200    0.0753    2.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698   -3.4548    1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684    0.5734    1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4536    0.3067    2.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924   -1.1084    3.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5882    1.3130    0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854    0.5962   -0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6923   -1.5046   -0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8296   -0.9521    0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9956    2.3695   -1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8632    0.9966   -0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3319    1.3256   -1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1059   -3.4077   -0.5982 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  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
  5 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
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  1
  8 35  1  0
  9 36  1  1
 10 37  1  0
 10 38  1  0
 10 39  1  0
 13 40  1  0
 14 41  1  1
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 24 51  1  0
M  CHG  1  18   1
M  END


  Mrv1652309112217402D          

 24 23  0  0  1  0            999 V2000
    3.1895    6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    5.1414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7605    4.3164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    4.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.0789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3316    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    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
    1.0461    1.4289    0.0000 O   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 P   0  3  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   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
    1.0461    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    6.3789    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  4  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  CHG  1  18   1
M  END
> <DATABASE_ID>
NP0316464

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@H](N=C(O)[C@H](C)N=C(O)C(N)CC[P+](=O)CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H26N3O6P/c1-8(2)6-11(14(21)22)17-12(19)9(3)16-13(20)10(15)4-5-24(23)7-18/h8-11,18H,4-7,15H2,1-3H3,(H2-,16,17,19,20,21,22)/p+1/t9-,10?,11-/m0/s1

> <INCHI_KEY>
PHPWPNCONZXSLQ-JRUYECLLSA-O

> <FORMULA>
C14H27N3O6P

> <MOLECULAR_WEIGHT>
364.358

> <EXACT_MASS>
364.16319902

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.582411680178424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-amino-3-{[(1S)-1-{[(1S)-1-carboxy-3-methylbutyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}propyl)(hydroxymethyl)oxo-lambda5-phosphanylium

> <JCHEM_LOGP>
-3.2692678145429146

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.9799998229354565

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3555069709043464

> <JCHEM_PKA_STRONGEST_BASIC>
9.113145378419013

> <JCHEM_POLAR_SURFACE_AREA>
165.79999999999998

> <JCHEM_REFRACTIVITY>
87.33739999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3-amino-3-{[(1S)-1-{[(1S)-1-carboxy-3-methylbutyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}propyl)(hydroxymethyl)oxo-lambda5-phosphanylium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       5.954  12.677   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620  11.907   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.286  12.677   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620  10.367   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.286   9.597   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.286   8.057   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.953   7.287   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.619   8.057   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.953   5.747   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.619   4.977   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       3.286   4.977   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.953   2.667   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       4.620   1.127   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM   18  P   UNK     0       8.621   3.437   0.000  0.00  0.00           P+1
HETATM   19  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.953  10.367   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.619   9.597   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.953  11.907   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   22                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22    5   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
Phosalacine	MeSH

Chemical Formula

C₁₄H₂₇N₃O₆P

Average Mass

364.3580 Da

Monoisotopic Mass

364.16320 Da

IUPAC Name

(3-amino-3-{[(1S)-1-{[(1S)-1-carboxy-3-methylbutyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}propyl)(hydroxymethyl)oxo-lambda5-phosphanylium

Traditional Name

(3-amino-3-{[(1S)-1-{[(1S)-1-carboxy-3-methylbutyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}propyl)(hydroxymethyl)oxo-lambda5-phosphanylium

CAS Registry Number

Not Available

SMILES

CC(C)C[C@H](N=C(O)[C@H](C)N=C(O)C(N)CC[P+](=O)CO)C(O)=O

InChI Identifier

InChI=1S/C14H26N3O6P/c1-8(2)6-11(14(21)22)17-12(19)9(3)16-13(20)10(15)4-5-24(23)7-18/h8-11,18H,4-7,15H2,1-3H3,(H2-,16,17,19,20,21,22)/p+1/t9-,10?,11-/m0/s1

InChI Key

PHPWPNCONZXSLQ-JRUYECLLSA-O

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
Kitasatospora phosalacinea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Leucine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
Alanine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
N-acyl-amine
Fatty amide
Fatty acid
Fatty acyl
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Primary aliphatic amine
Organophosphorus compound
Primary amine
Carbonyl group
Hydrocarbon derivative
Amine
Organic oxide
Organic cation
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	-3.3	ChemAxon
pKa (Strongest Acidic)	3.36	ChemAxon
pKa (Strongest Basic)	9.11	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	165.8 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	87.34 m³·mol⁻¹	ChemAxon
Polarizability	36.58 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

C00018596

Chemspider ID

4891620

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6336330

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3-amino-3-{[(1s)-1-{[(1s)-1-carboxy-3-methylbutyl]-c-hydroxycarbonimidoyl}ethyl]-c-hydroxycarbonimidoyl}propyl)(hydroxymethyl)oxo-λ⁵-phosphanylium (NP0316464)

MOL for NP0316464 ((3-amino-3-{[(1s)-1-{[(1s)-1-carboxy-3-methylbutyl]-c-hydroxycarbonimidoyl}ethyl]-c-hydroxycarbonimidoyl}propyl)(hydroxymethyl)oxo-λ⁵-phosphanylium)

3D MOL for NP0316464 ((3-amino-3-{[(1s)-1-{[(1s)-1-carboxy-3-methylbutyl]-c-hydroxycarbonimidoyl}ethyl]-c-hydroxycarbonimidoyl}propyl)(hydroxymethyl)oxo-λ⁵-phosphanylium)

3D SDF for NP0316464 ((3-amino-3-{[(1s)-1-{[(1s)-1-carboxy-3-methylbutyl]-c-hydroxycarbonimidoyl}ethyl]-c-hydroxycarbonimidoyl}propyl)(hydroxymethyl)oxo-λ⁵-phosphanylium)

3D-SDF for NP0316464 ((3-amino-3-{[(1s)-1-{[(1s)-1-carboxy-3-methylbutyl]-c-hydroxycarbonimidoyl}ethyl]-c-hydroxycarbonimidoyl}propyl)(hydroxymethyl)oxo-λ⁵-phosphanylium)

PDB for NP0316464 ((3-amino-3-{[(1s)-1-{[(1s)-1-carboxy-3-methylbutyl]-c-hydroxycarbonimidoyl}ethyl]-c-hydroxycarbonimidoyl}propyl)(hydroxymethyl)oxo-λ⁵-phosphanylium)

3D PDB for NP0316464 ((3-amino-3-{[(1s)-1-{[(1s)-1-carboxy-3-methylbutyl]-c-hydroxycarbonimidoyl}ethyl]-c-hydroxycarbonimidoyl}propyl)(hydroxymethyl)oxo-λ⁵-phosphanylium)

SMILES for NP0316464 ((3-amino-3-{[(1s)-1-{[(1s)-1-carboxy-3-methylbutyl]-c-hydroxycarbonimidoyl}ethyl]-c-hydroxycarbonimidoyl}propyl)(hydroxymethyl)oxo-λ⁵-phosphanylium)

INCHI for NP0316464 ((3-amino-3-{[(1s)-1-{[(1s)-1-carboxy-3-methylbutyl]-c-hydroxycarbonimidoyl}ethyl]-c-hydroxycarbonimidoyl}propyl)(hydroxymethyl)oxo-λ⁵-phosphanylium)

Structure for NP0316464 ((3-amino-3-{[(1s)-1-{[(1s)-1-carboxy-3-methylbutyl]-c-hydroxycarbonimidoyl}ethyl]-c-hydroxycarbonimidoyl}propyl)(hydroxymethyl)oxo-λ⁵-phosphanylium)

3D Structure for NP0316464 ((3-amino-3-{[(1s)-1-{[(1s)-1-carboxy-3-methylbutyl]-c-hydroxycarbonimidoyl}ethyl]-c-hydroxycarbonimidoyl}propyl)(hydroxymethyl)oxo-λ⁵-phosphanylium)