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Showing metabocard for Lycoperdic acid (HMDB0030417)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:36:40 UTC
Update Date2022-03-07 02:52:32 UTC
HMDB IDHMDB0030417
Secondary Accession Numbers
  • HMDB30417
Metabolite Identification
Common NameLycoperdic acid
DescriptionLycoperdic acid, also known as lycoperdate, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Based on a literature review a small amount of articles have been published on Lycoperdic acid.
Structure
Data?1563861981
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030417 (Lycoperdic acid)


  Mrv0541 05061305132D          

 15 15  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    1.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4788    2.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1817    0.7712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2239    2.9536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    1.9974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912    1.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2707    2.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  7  1  0  0  0  0
 15  5  1  0  0  0  0
 15  8  1  0  0  0  0
M  END
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3D MOL for HMDB0030417 (Lycoperdic acid)

HMDB0030417
     RDKit          3D
Lycoperdic acid
 26 26  0  0  0  0  0  0  0  0999 V2000
    0.7535   -1.7101   -1.2569 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4482   -0.5130   -0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6352    0.7119   -0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5092    0.7669    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1668    2.1279    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3835    2.8103    1.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5277    2.6056   -1.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5710   -0.2319   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6680   -1.2089    0.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1466   -0.3865    2.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893   -0.4730    3.2888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269    0.4734    1.4841 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.7630    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3169   -1.9320    0.7850 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938    0.1699    0.9423 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990   -2.5151   -1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5701   -1.6393   -2.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933   -0.3301   -1.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3128    1.5716   -0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3108    0.9549   -1.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0200    3.3552   -1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5645    0.2615   -0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3633   -0.7974   -1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1130   -2.1240    0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7391   -1.4605    1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1454    0.2758    1.9295 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
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  2 13  1  0
 13 14  2  0
 13 15  1  0
 12  4  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 15 26  1  0
M  END
Download

3D SDF for HMDB0030417 (Lycoperdic acid)


  Mrv0541 05061305132D          

 15 15  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    1.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4788    2.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1817    0.7712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2239    2.9536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    1.9974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912    1.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2707    2.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  7  1  0  0  0  0
 15  5  1  0  0  0  0
 15  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030417

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC1(CCC(=O)O1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO6/c9-4(6(11)12)3-8(7(13)14)2-1-5(10)15-8/h4H,1-3,9H2,(H,11,12)(H,13,14)

> <INCHI_KEY>
ZQVZYZVRVFBTDG-UHFFFAOYSA-N

> <FORMULA>
C8H11NO6

> <MOLECULAR_WEIGHT>
217.176

> <EXACT_MASS>
217.058637089

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
19.141151642267445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-amino-2-carboxyethyl)-5-oxooxolane-2-carboxylic acid

> <ALOGPS_LOGP>
-3.37

> <JCHEM_LOGP>
-3.5411601941288264

> <ALOGPS_LOGS>
-0.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.4289562544626238

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6052370408956853

> <JCHEM_PKA_STRONGEST_BASIC>
9.451486012753389

> <JCHEM_POLAR_SURFACE_AREA>
126.92000000000002

> <JCHEM_REFRACTIVITY>
44.747800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-amino-2-carboxyethyl)-5-oxooxolane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0030417 (Lycoperdic acid)

HMDB0030417
     RDKit          3D
Lycoperdic acid
 26 26  0  0  0  0  0  0  0  0999 V2000
    0.7535   -1.7101   -1.2569 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4482   -0.5130   -0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6352    0.7119   -0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5092    0.7669    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1668    2.1279    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3835    2.8103    1.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5277    2.6056   -1.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5710   -0.2319   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6680   -1.2089    0.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1466   -0.3865    2.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893   -0.4730    3.2888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269    0.4734    1.4841 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.7630    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3169   -1.9320    0.7850 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938    0.1699    0.9423 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990   -2.5151   -1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5701   -1.6393   -2.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933   -0.3301   -1.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3128    1.5716   -0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3108    0.9549   -1.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0200    3.3552   -1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5645    0.2615   -0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3633   -0.7974   -1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1130   -2.1240    0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7391   -1.4605    1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1454    0.2758    1.9295 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
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  2 13  1  0
 13 14  2  0
 13 15  1  0
 12  4  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 15 26  1  0
M  END
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PDB for HMDB0030417 (Lycoperdic acid)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.090   3.224   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.597   2.904   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.627   4.049   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.029   3.224   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.073   1.440   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      -0.615  -1.536   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.151   5.513   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       6.133   3.728   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.477   2.904   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.505   4.689   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    8                                                       
CONECT    3    4    8                                                       
CONECT    4    3    6    9                                                  
CONECT    5    1   10   15                                                  
CONECT    6    4   11   12                                                  
CONECT    7    8   13   14                                                  
CONECT    8    2    3    7   15                                             
CONECT    9    4                                                            
CONECT   10    5                                                            
CONECT   11    6                                                            
CONECT   12    6                                                            
CONECT   13    7                                                            
CONECT   14    7                                                            
CONECT   15    5    8                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END
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3D PDB for HMDB0030417 (Lycoperdic acid)

COMPND    HMDB0030417
HETATM    1  N1  UNL     1       0.754  -1.710  -1.257  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.448  -0.513  -0.851  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.635   0.712  -0.770  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.509   0.767   0.153  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.167   2.128   0.069  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.384   2.810   1.082  1.00  0.00           O  
HETATM    7  O2  UNL     1      -1.528   2.606  -1.176  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.571  -0.232  -0.225  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.668  -1.209   0.938  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.147  -0.386   2.061  1.00  0.00           C  
HETATM   11  O3  UNL     1      -1.489  -0.473   3.289  1.00  0.00           O  
HETATM   12  O4  UNL     1      -0.227   0.473   1.484  1.00  0.00           O  
HETATM   13  C8  UNL     1       2.310  -0.763   0.323  1.00  0.00           C  
HETATM   14  O5  UNL     1       2.317  -1.932   0.785  1.00  0.00           O  
HETATM   15  O6  UNL     1       3.094   0.170   0.942  1.00  0.00           O  
HETATM   16  H1  UNL     1       1.399  -2.515  -1.108  1.00  0.00           H  
HETATM   17  H2  UNL     1       0.570  -1.639  -2.282  1.00  0.00           H  
HETATM   18  H3  UNL     1       2.193  -0.330  -1.691  1.00  0.00           H  
HETATM   19  H4  UNL     1       1.313   1.572  -0.520  1.00  0.00           H  
HETATM   20  H5  UNL     1       0.311   0.955  -1.827  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.020   3.355  -1.645  1.00  0.00           H  
HETATM   22  H7  UNL     1      -2.564   0.261  -0.389  1.00  0.00           H  
HETATM   23  H8  UNL     1      -1.363  -0.797  -1.139  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.113  -2.124   0.757  1.00  0.00           H  
HETATM   25  H10 UNL     1      -2.739  -1.461   1.069  1.00  0.00           H  
HETATM   26  H11 UNL     1       3.145   0.276   1.930  1.00  0.00           H  
CONECT    1    2   16   17
CONECT    2    3   13   18
CONECT    3    4   19   20
CONECT    4    5    8   12
CONECT    5    6    6    7
CONECT    7   21
CONECT    8    9   22   23
CONECT    9   10   24   25
CONECT   10   11   11   12
CONECT   13   14   14   15
CONECT   15   26
END
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SMILES for HMDB0030417 (Lycoperdic acid)

NC(CC1(CCC(=O)O1)C(O)=O)C(O)=O
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INCHI for HMDB0030417 (Lycoperdic acid)

InChI=1S/C8H11NO6/c9-4(6(11)12)3-8(7(13)14)2-1-5(10)15-8/h4H,1-3,9H2,(H,11,12)(H,13,14)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
LycoperdateGenerator
a-Amino-2-carboxytetrahydro-5-oxo-2-furanpropanoic acid, 9ciHMDB
2-(2-Amino-2-carboxyethyl)-5-oxooxolane-2-carboxylateHMDB
Lycoperdic acidMeSH
Chemical FormulaC8H11NO6
Average Molecular Weight217.176
Monoisotopic Molecular Weight217.058637089
IUPAC Name2-(2-amino-2-carboxyethyl)-5-oxooxolane-2-carboxylic acid
Traditional Name2-(2-amino-2-carboxyethyl)-5-oxooxolane-2-carboxylic acid
CAS Registry Number69086-72-2
SMILES
NC(CC1(CCC(=O)O1)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C8H11NO6/c9-4(6(11)12)3-8(7(13)14)2-1-5(10)15-8/h4H,1-3,9H2,(H,11,12)(H,13,14)
InChI KeyZQVZYZVRVFBTDG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Tricarboxylic acid or derivatives
  • Gamma butyrolactone
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Amino acid
  • Lactone
  • Carboxylic acid
  • Oxacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point200 - 201 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility107 g/LALOGPS
logP-3.4ALOGPS
logP-3.5ChemAxon
logS-0.31ALOGPS
pKa (Strongest Acidic)1.61ChemAxon
pKa (Strongest Basic)9.45ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area126.92 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity44.75 m³·mol⁻¹ChemAxon
Polarizability19.14 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+149.25331661259
DarkChem[M-H]-145.02831661259
DeepCCS[M+H]+139.73430932474
DeepCCS[M-H]-137.37630932474
DeepCCS[M-2H]-172.69330932474
DeepCCS[M+Na]+148.23230932474
AllCCS[M+H]+147.032859911
AllCCS[M+H-H2O]+143.132859911
AllCCS[M+NH4]+150.532859911
AllCCS[M+Na]+151.632859911
AllCCS[M-H]-143.032859911
AllCCS[M+Na-2H]-143.432859911
AllCCS[M+HCOO]-144.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Lycoperdic acidNC(CC1(CCC(=O)O1)C(O)=O)C(O)=O3044.2Standard polar33892256
Lycoperdic acidNC(CC1(CCC(=O)O1)C(O)=O)C(O)=O1720.3Standard non polar33892256
Lycoperdic acidNC(CC1(CCC(=O)O1)C(O)=O)C(O)=O2305.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Lycoperdic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C1(CC(N)C(=O)O)CCC(=O)O11947.4Semi standard non polar33892256
Lycoperdic acid,1TMS,isomer #2C[Si](C)(C)OC(=O)C(N)CC1(C(=O)O)CCC(=O)O12004.6Semi standard non polar33892256
Lycoperdic acid,1TMS,isomer #3C[Si](C)(C)NC(CC1(C(=O)O)CCC(=O)O1)C(=O)O2015.7Semi standard non polar33892256
Lycoperdic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CC1(C(=O)O[Si](C)(C)C)CCC(=O)O12000.1Semi standard non polar33892256
Lycoperdic acid,2TMS,isomer #2C[Si](C)(C)NC(CC1(C(=O)O[Si](C)(C)C)CCC(=O)O1)C(=O)O2010.6Semi standard non polar33892256
Lycoperdic acid,2TMS,isomer #3C[Si](C)(C)NC(CC1(C(=O)O)CCC(=O)O1)C(=O)O[Si](C)(C)C2072.3Semi standard non polar33892256
Lycoperdic acid,2TMS,isomer #4C[Si](C)(C)N(C(CC1(C(=O)O)CCC(=O)O1)C(=O)O)[Si](C)(C)C2172.7Semi standard non polar33892256
Lycoperdic acid,3TMS,isomer #1C[Si](C)(C)NC(CC1(C(=O)O[Si](C)(C)C)CCC(=O)O1)C(=O)O[Si](C)(C)C2044.7Semi standard non polar33892256
Lycoperdic acid,3TMS,isomer #1C[Si](C)(C)NC(CC1(C(=O)O[Si](C)(C)C)CCC(=O)O1)C(=O)O[Si](C)(C)C2023.6Standard non polar33892256
Lycoperdic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C1(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(=O)O12159.5Semi standard non polar33892256
Lycoperdic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C1(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(=O)O12123.8Standard non polar33892256
Lycoperdic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)C(CC1(C(=O)O)CCC(=O)O1)N([Si](C)(C)C)[Si](C)(C)C2211.7Semi standard non polar33892256
Lycoperdic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)C(CC1(C(=O)O)CCC(=O)O1)N([Si](C)(C)C)[Si](C)(C)C2108.6Standard non polar33892256
Lycoperdic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1(C(=O)O[Si](C)(C)C)CCC(=O)O1)N([Si](C)(C)C)[Si](C)(C)C2169.3Semi standard non polar33892256
Lycoperdic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1(C(=O)O[Si](C)(C)C)CCC(=O)O1)N([Si](C)(C)C)[Si](C)(C)C2124.9Standard non polar33892256
Lycoperdic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1(CC(N)C(=O)O)CCC(=O)O12240.5Semi standard non polar33892256
Lycoperdic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1(C(=O)O)CCC(=O)O12273.5Semi standard non polar33892256
Lycoperdic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CC1(C(=O)O)CCC(=O)O1)C(=O)O2300.3Semi standard non polar33892256
Lycoperdic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC(=O)O12485.9Semi standard non polar33892256
Lycoperdic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC(=O)O1)C(=O)O2523.6Semi standard non polar33892256
Lycoperdic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CC1(C(=O)O)CCC(=O)O1)C(=O)O[Si](C)(C)C(C)(C)C2552.5Semi standard non polar33892256
Lycoperdic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(CC1(C(=O)O)CCC(=O)O1)C(=O)O)[Si](C)(C)C(C)(C)C2629.9Semi standard non polar33892256
Lycoperdic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC(=O)O1)C(=O)O[Si](C)(C)C(C)(C)C2723.9Semi standard non polar33892256
Lycoperdic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC(=O)O1)C(=O)O[Si](C)(C)C(C)(C)C2621.1Standard non polar33892256
Lycoperdic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC(=O)O12854.7Semi standard non polar33892256
Lycoperdic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC(=O)O12698.7Standard non polar33892256
Lycoperdic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CC1(C(=O)O)CCC(=O)O1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2895.5Semi standard non polar33892256
Lycoperdic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CC1(C(=O)O)CCC(=O)O1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2708.5Standard non polar33892256
Lycoperdic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC(=O)O1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3038.2Semi standard non polar33892256
Lycoperdic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC(=O)O1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2871.6Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Lycoperdic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-9400000000-5a4e4a2b149a6413f0572017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lycoperdic acid GC-MS (2 TMS) - 70eV, Positivesplash10-0006-6291000000-8e3d1e726d147ead83bb2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lycoperdic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lycoperdic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lycoperdic acid 10V, Positive-QTOFsplash10-0v4i-1970000000-908d828daeaa30ddc3552015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lycoperdic acid 20V, Positive-QTOFsplash10-0fkc-6910000000-1f2c3d3796c1742b995e2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lycoperdic acid 40V, Positive-QTOFsplash10-0a4j-9500000000-172ab5c6a44a57805b462015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lycoperdic acid 10V, Negative-QTOFsplash10-00xr-5950000000-8505a2d90919043420e92015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lycoperdic acid 20V, Negative-QTOFsplash10-00di-8900000000-14d1aee8aad75bef57bd2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lycoperdic acid 40V, Negative-QTOFsplash10-00fu-9300000000-0b936cbcb5e1f8aaa76d2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lycoperdic acid 10V, Positive-QTOFsplash10-0v4i-0950000000-8a17a0a38344c5f911282021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lycoperdic acid 20V, Positive-QTOFsplash10-0006-9700000000-ad76f2e8b2c4399980272021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lycoperdic acid 40V, Positive-QTOFsplash10-0006-9400000000-d2a2cb39529f7bb9aec72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lycoperdic acid 10V, Negative-QTOFsplash10-00or-4950000000-8811a5db5b3c733df4a22021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lycoperdic acid 20V, Negative-QTOFsplash10-00gi-7910000000-0040bfab27ea21cacab02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lycoperdic acid 40V, Negative-QTOFsplash10-006x-9100000000-fcdcd6fec5787cb8c2922021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB002280
KNApSAcK IDC00054832
Chemspider ID21121488
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85157543
PDB IDNot Available
ChEBI ID168591
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1819851
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .