NP-MRD: Showing NP-Card for Rhodotorulic acid (NP0021658)

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Record Information

Version

1.0

Created at

2021-01-06 06:56:19 UTC

Updated at

2021-07-15 17:36:56 UTC

NP-MRD ID

NP0021658

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rhodotorulic acid

Provided By

NPAtlas

Description

Rhodotorulic acid is also known as rhodotorulate. Rhodotorulic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Rhodotorulic acid is found in Leucosporidium sp. It was first documented in 1970 (PMID: 5529038). Based on a literature review a small amount of articles have been published on rhodotorulic acid (PMID: 22687412) (PMID: 23490182) (PMID: 30750).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105173D          

 48 48  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242105173D          

 48 48  0  0  0  0            999 V2000
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  1 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  1  0  0  0
 10 36  1  0  0  0  0
 13 37  1  6  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 18 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021658

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C([H])([H])C([H])([H])N(O[H])C(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C14H24N4O6/c1-9(19)17(23)7-3-5-11-13(21)16-12(14(22)15-11)6-4-8-18(24)10(2)20/h11-12,23-24H,3-8H2,1-2H3,(H,15,22)(H,16,21)/t11-,12-/m0/s1

> <INCHI_KEY>
PUWVNTVQJFSBDH-RYUDHWBXSA-N

> <FORMULA>
C14H24N4O6

> <MOLECULAR_WEIGHT>
344.368

> <EXACT_MASS>
344.169584509

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
34.60901236799842

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-hydroxy-N-{3-[(2S,5S)-5-[3-(N-hydroxyacetamido)propyl]-3,6-dioxopiperazin-2-yl]propyl}acetamide

> <ALOGPS_LOGP>
-0.91

> <JCHEM_LOGP>
-2.5946469499999996

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.710794248944854

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.109996782900781

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5584699528648103

> <JCHEM_POLAR_SURFACE_AREA>
139.28

> <JCHEM_REFRACTIVITY>
82.434

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-hydroxy-N-{3-[(2S,5S)-5-[3-(N-hydroxyacetamido)propyl]-3,6-dioxopiperazin-2-yl]propyl}acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 48  0  0  0  0  0  0  0  0999 V2000
   -6.1134    1.2856    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8432   -0.0079    1.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7365   -0.5997    1.9621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5858   -0.6551    1.1925 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3147   -1.8284    1.7949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5331    0.0100    0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6588   -0.4997   -1.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7371    0.0778   -2.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3233   -0.1074   -1.6957 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8087    0.5209   -0.5142 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5039    0.0326   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646    0.2373    1.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3518   -0.6311   -1.0795 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7967   -0.3752   -0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2993   -0.8873    0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8036   -0.6030    0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0044    0.8065    0.4199 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1919    1.3815   -0.7751 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223    1.6029    1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382    1.0238    2.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2000    2.8642    1.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079   -0.1707   -2.4413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3443    0.1872   -2.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6012    0.6874   -3.8766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0370    2.1252    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1508    1.2355    0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4545    1.5092   -0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1563   -1.6485    2.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567   -0.3131    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5879    1.0969    0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7244   -0.4560   -1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5037   -1.6302   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9927    1.1866   -2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -0.3481   -3.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1883   -1.2368   -1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2646    1.2752    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1137   -1.7435   -1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3761   -0.8141   -1.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118    0.7322   -0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1817   -2.0100    0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8133   -0.3915    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2400   -1.0625    1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2209   -1.0819   -0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1191    1.1140   -1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7978    0.7734    3.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5382    0.1457    3.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1777    1.7669    3.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7761   -0.1217   -3.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 13 22  1  0
 22 23  1  0
 23 24  2  0
 23  9  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  1
 10 36  1  0
 13 37  1  6
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 18 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 22 48  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -6.113   1.286   0.611  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.843  -0.008   1.278  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.737  -0.600   1.962  0.00  0.00           O+0
HETATM    4  N   UNK     0      -4.586  -0.655   1.192  0.00  0.00           N+0
HETATM    5  O   UNK     0      -4.315  -1.828   1.795  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.533   0.010   0.391  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.659  -0.500  -1.004  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.737   0.078  -2.026  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.323  -0.107  -1.696  0.00  0.00           C+0
HETATM   10  N   UNK     0      -0.809   0.521  -0.514  0.00  0.00           N+0
HETATM   11  C   UNK     0       0.504   0.033  -0.076  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.765   0.237   1.120  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.352  -0.631  -1.079  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.797  -0.375  -0.858  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.299  -0.887   0.455  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.804  -0.603   0.520  0.00  0.00           C+0
HETATM   17  N   UNK     0       5.004   0.807   0.420  0.00  0.00           N+0
HETATM   18  O   UNK     0       5.192   1.381  -0.775  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.022   1.603   1.585  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.838   1.024   2.949  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.200   2.864   1.499  0.00  0.00           O+0
HETATM   22  N   UNK     0       1.008  -0.171  -2.441  0.00  0.00           N+0
HETATM   23  C   UNK     0      -0.344   0.187  -2.778  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.601   0.687  -3.877  0.00  0.00           O+0
HETATM   25  H   UNK     0      -6.037   2.125   1.330  0.00  0.00           H+0
HETATM   26  H   UNK     0      -7.151   1.236   0.206  0.00  0.00           H+0
HETATM   27  H   UNK     0      -5.455   1.509  -0.231  0.00  0.00           H+0
HETATM   28  H   UNK     0      -4.156  -1.649   2.767  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.557  -0.313   0.865  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.588   1.097   0.468  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.724  -0.456  -1.371  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.504  -1.630  -0.917  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.993   1.187  -2.127  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.934  -0.348  -3.043  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.188  -1.237  -1.534  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.265   1.275   0.002  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.114  -1.744  -1.018  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.376  -0.814  -1.714  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.012   0.732  -0.945  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.182  -2.010   0.532  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.813  -0.392   1.312  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.240  -1.063   1.438  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.221  -1.082  -0.399  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.119   1.114  -1.070  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.798   0.773   3.160  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.538   0.146   3.047  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.178   1.767   3.715  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.776  -0.122  -3.126  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4   28                                                       
CONECT    6    4    7   29   30                                             
CONECT    7    6    8   31   32                                             
CONECT    8    7    9   33   34                                             
CONECT    9    8   10   23   35                                             
CONECT   10    9   11   36                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   22   37                                             
CONECT   14   13   15   38   39                                             
CONECT   15   14   16   40   41                                             
CONECT   16   15   17   42   43                                             
CONECT   17   16   18   19                                                  
CONECT   18   17   44                                                       
CONECT   19   17   20   21                                                  
CONECT   20   19   45   46   47                                             
CONECT   21   19                                                            
CONECT   22   13   23   48                                                  
CONECT   23   22   24    9                                                  
CONECT   24   23                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    5                                                            
CONECT   29    6                                                            
CONECT   30    6                                                            
CONECT   31    7                                                            
CONECT   32    7                                                            
CONECT   33    8                                                            
CONECT   34    8                                                            
CONECT   35    9                                                            
CONECT   36   10                                                            
CONECT   37   13                                                            
CONECT   38   14                                                            
CONECT   39   14                                                            
CONECT   40   15                                                            
CONECT   41   15                                                            
CONECT   42   16                                                            
CONECT   43   16                                                            
CONECT   44   18                                                            
CONECT   45   20                                                            
CONECT   46   20                                                            
CONECT   47   20                                                            
CONECT   48   22                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   96    0
END

RDKit          3D

48 48  0  0  0  0  0  0  0  0999 V2000
   -6.1134    1.2856    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8432   -0.0079    1.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7365   -0.5997    1.9621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5858   -0.6551    1.1925 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3147   -1.8284    1.7949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5331    0.0100    0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6588   -0.4997   -1.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7371    0.0778   -2.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3233   -0.1074   -1.6957 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8087    0.5209   -0.5142 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5039    0.0326   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646    0.2373    1.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3518   -0.6311   -1.0795 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7967   -0.3752   -0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2993   -0.8873    0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8036   -0.6030    0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0044    0.8065    0.4199 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1919    1.3815   -0.7751 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223    1.6029    1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382    1.0238    2.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2000    2.8642    1.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079   -0.1707   -2.4413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3443    0.1872   -2.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6012    0.6874   -3.8766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0370    2.1252    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1508    1.2355    0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4545    1.5092   -0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1563   -1.6485    2.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567   -0.3131    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5879    1.0969    0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7244   -0.4560   -1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5037   -1.6302   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9927    1.1866   -2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -0.3481   -3.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1883   -1.2368   -1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2646    1.2752    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1137   -1.7435   -1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3761   -0.8141   -1.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118    0.7322   -0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1817   -2.0100    0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8133   -0.3915    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2400   -1.0625    1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2209   -1.0819   -0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1191    1.1140   -1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7978    0.7734    3.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5382    0.1457    3.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1777    1.7669    3.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7761   -0.1217   -3.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 13 22  1  0
 22 23  1  0
 23 24  2  0
 23  9  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  1
 10 36  1  0
 13 37  1  6
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 18 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 22 48  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Rhodotorulate	Generator
Chromic rhodotorulic acid	MeSH
Cyclo-di(alpha-N-acetyl-alpha-hydroxy-L-ornithine)	MeSH
Rhodotorulic acid, fe(3+) salt, (1S-cis)-isomer	MeSH

Chemical Formula

C₁₄H₂₄N₄O₆

Average Mass

344.3680 Da

Monoisotopic Mass

344.16958 Da

IUPAC Name

N-hydroxy-N-{3-[(2S,5S)-5-[3-(N-hydroxyacetamido)propyl]-3,6-dioxopiperazin-2-yl]propyl}acetamide

Traditional Name

N-hydroxy-N-{3-[(2S,5S)-5-[3-(N-hydroxyacetamido)propyl]-3,6-dioxopiperazin-2-yl]propyl}acetamide

CAS Registry Number

Not Available

SMILES

CC(=O)N(O)CCC[C@@H]1NC(=O)[C@H](CCCN(O)C(C)=O)NC1=O

InChI Identifier

InChI=1S/C14H24N4O6/c1-9(19)17(23)7-3-5-11-13(21)16-12(14(22)15-11)6-4-8-18(24)10(2)20/h11-12,23-24H,3-8H2,1-2H3,(H,15,22)(H,16,21)/t11-,12-/m0/s1

InChI Key

PUWVNTVQJFSBDH-RYUDHWBXSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Leucosporidium sp.	NPAtlas	5529038

Chemical Taxonomy

Classification

Not classified

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	-0.91	ALOGPS
logP	-2.6	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	8.11	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	139.28 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	82.43 m³·mol⁻¹	ChemAxon
Polarizability	34.61 Å³	ChemAxon
Number of Rings	1	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

NPAtlas ID

NPA005995

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

599994

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Rhodotorulic acid

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

84731

Good Scents ID

Not Available

References

General References

Atkin CL, Neilands JB, Phaff HJ: Rhodotorulic acid from species of Leucosporidium, Rhodosporidium, Rhodotorula, Sporidiobolus, and Sporobolomyces, and a new alanine-containing ferrichrome from Cryptococcus melibiosum. J Bacteriol. 1970 Sep;103(3):722-33. doi: 10.1128/JB.103.3.722-733.1970. [PubMed:5529038 ]
Funahashi T, Tanabe T, Mihara K, Miyamoto K, Tsujibo H, Yamamoto S: Identification and characterization of an outer membrane receptor gene in Acinetobacter baumannii required for utilization of desferricoprogen, rhodotorulic acid, and desferrioxamine B as xenosiderophores. Biol Pharm Bull. 2012;35(5):753-60. doi: 10.1248/bpb.35.753. [PubMed:22687412 ]
Rajpert L, Sklodowska A, Matlakowska R: Biotransformation of copper from Kupferschiefer black shale (Fore-Sudetic Monocline, Poland) by yeast Rhodotorula mucilaginosa LM9. Chemosphere. 2013 May;91(9):1257-65. doi: 10.1016/j.chemosphere.2013.02.022. Epub 2013 Mar 12. [PubMed:23490182 ]
Carrano CJ, Raymond KN: Coordination chemistry of microbial iron transport compounds: rhodotorulic acid and iron uptake in Rhodotorula pilimanae. J Bacteriol. 1978 Oct;136(1):69-74. doi: 10.1128/jb.136.1.69-74.1978. [PubMed:30750 ]

Showing NP-Card for Rhodotorulic acid (NP0021658)

MOL for NP0021658 (Rhodotorulic acid)

3D MOL for NP0021658 (Rhodotorulic acid)

3D SDF for NP0021658 (Rhodotorulic acid)

3D-SDF for NP0021658 (Rhodotorulic acid)

PDB for NP0021658 (Rhodotorulic acid)

3D PDB for NP0021658 (Rhodotorulic acid)

SMILES for NP0021658 (Rhodotorulic acid)

INCHI for NP0021658 (Rhodotorulic acid)

Structure for NP0021658 (Rhodotorulic acid)

3D Structure for NP0021658 (Rhodotorulic acid)