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Showing metabocard for Lupinic acid (HMDB0302524)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 18:26:05 UTC
Update Date2021-09-23 18:26:05 UTC
HMDB IDHMDB0302524
Secondary Accession NumbersNone
Metabolite Identification
Common NameLupinic acid
DescriptionLupinic acid, also known as lupinate, is a member of the class of compounds known as lupinine-type alkaloids. Lupinine-type alkaloids are lupin alkaloids with a structure based on the lupinine skeleton, which is a bicyclic compound consisting of a quinolizidine. Lupinic acid is soluble (in water) and a weakly acidic compound (based on its pKa). Lupinic acid can be found in watermelon, which makes lupinic acid a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302524 (Lupinic acid)


  Mrv0541 02241223352D          

 13 14  0  0  0  0            999 V2000
   -0.0397    0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6816   -0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    1.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6816    1.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    1.0025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816    1.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037    1.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037    0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816   -0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037   -1.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6816   -1.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405   -1.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  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
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302524 (Lupinic acid)

HMDB0302524
     RDKit          3D
Lupinic acid
 30 31  0  0  0  0  0  0  0  0999 V2000
    2.1259    2.5868    1.3397 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395    1.7751    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718    2.1251   -0.9115 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3408    0.3883    0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2829   -0.5820    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6740   -1.6328   -0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696   -1.9924   -0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5876   -0.9609   -0.0179 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7877   -0.8596   -0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6010    0.3564   -0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762    0.9227    0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9447    1.0020    1.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618    0.3164    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8926    2.1744   -1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015    0.2942    1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738   -1.0575    0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740   -0.0659   -0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2949   -2.5696   -0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799   -1.3816   -1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761   -2.4889   -1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2596   -2.7991    0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -0.7798   -1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956   -1.7917   -0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4581    1.1796   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6902    0.0892   -0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7761    1.9787    0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0166    0.3833    1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562    0.4165    2.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6080    2.0179    1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1811    0.9553   -0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  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  1  0
 12 13  1  0
 13  4  1  0
 13  8  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
M  END
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3D SDF for HMDB0302524 (Lupinic acid)


  Mrv0541 02241223352D          

 13 14  0  0  0  0            999 V2000
   -0.0397    0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6816   -0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    1.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6816    1.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    1.0025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816    1.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037    1.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037    0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816   -0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037   -1.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6816   -1.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405   -1.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  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
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302524

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1CCCN2CCCCC12

> <INCHI_IDENTIFIER>
InChI=1S/C10H17NO2/c12-10(13)8-4-3-7-11-6-2-1-5-9(8)11/h8-9H,1-7H2,(H,12,13)

> <INCHI_KEY>
ZYQJGZAVMHNFNY-UHFFFAOYSA-N

> <FORMULA>
C10H17NO2

> <MOLECULAR_WEIGHT>
183.2475

> <EXACT_MASS>
183.125928793

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.19565799995999

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octahydro-1H-quinolizine-1-carboxylic acid

> <ALOGPS_LOGP>
-0.96

> <JCHEM_LOGP>
-1.4015560475804276

> <ALOGPS_LOGS>
-0.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7984734401297793

> <JCHEM_PKA_STRONGEST_BASIC>
10.15704926445861

> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006

> <JCHEM_REFRACTIVITY>
50.028200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octahydro-1H-quinolizine-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0302524 (Lupinic acid)

HMDB0302524
     RDKit          3D
Lupinic acid
 30 31  0  0  0  0  0  0  0  0999 V2000
    2.1259    2.5868    1.3397 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395    1.7751    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718    2.1251   -0.9115 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3408    0.3883    0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2829   -0.5820    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6740   -1.6328   -0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696   -1.9924   -0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5876   -0.9609   -0.0179 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7877   -0.8596   -0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6010    0.3564   -0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762    0.9227    0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9447    1.0020    1.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618    0.3164    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8926    2.1744   -1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015    0.2942    1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738   -1.0575    0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740   -0.0659   -0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2949   -2.5696   -0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799   -1.3816   -1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761   -2.4889   -1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2596   -2.7991    0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -0.7798   -1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956   -1.7917   -0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4581    1.1796   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6902    0.0892   -0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7761    1.9787    0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0166    0.3833    1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562    0.4165    2.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6080    2.0179    1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1811    0.9553   -0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  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  1  0
 12 13  1  0
 13  4  1  0
 13  8  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
M  END
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PDB for HMDB0302524 (Lupinic acid)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.074   0.374   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.272  -0.374   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.620   0.374   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.620   1.871   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.272   2.620   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.074   1.871   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.272   2.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.620   1.871   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.620   0.374   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.272  -0.374   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.620  -2.620   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.272  -1.871   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.076  -2.620   0.000  0.00  0.00           O+0
CONECT    1    2    6   10                                                  
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    1    9                                                       
CONECT   11   12                                                            
CONECT   12    2   11   13                                                  
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0302524 (Lupinic acid)

COMPND    HMDB0302524
HETATM    1  O1  UNL     1       2.126   2.587   1.340  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.840   1.775   0.432  1.00  0.00           C  
HETATM    3  O2  UNL     1       1.972   2.125  -0.911  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.341   0.388   0.708  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.283  -0.582   0.114  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.674  -1.633  -0.748  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.270  -1.992  -0.418  1.00  0.00           C  
HETATM    8  N1  UNL     1      -0.588  -0.961  -0.018  1.00  0.00           N  
HETATM    9  C6  UNL     1      -1.788  -0.860  -0.816  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.601   0.356  -0.505  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.376   0.923   0.852  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.945   1.002   1.270  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.062   0.316   0.216  1.00  0.00           C  
HETATM   14  H1  UNL     1       2.893   2.174  -1.360  1.00  0.00           H  
HETATM   15  H2  UNL     1       1.301   0.294   1.833  1.00  0.00           H  
HETATM   16  H3  UNL     1       2.874  -1.057   0.948  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.074  -0.066  -0.507  1.00  0.00           H  
HETATM   18  H5  UNL     1       2.295  -2.570  -0.621  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.780  -1.382  -1.831  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.176  -2.489  -1.328  1.00  0.00           H  
HETATM   21  H8  UNL     1       0.260  -2.799   0.369  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.464  -0.780  -1.881  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.396  -1.792  -0.761  1.00  0.00           H  
HETATM   24  H11 UNL     1      -2.458   1.180  -1.258  1.00  0.00           H  
HETATM   25  H12 UNL     1      -3.690   0.089  -0.582  1.00  0.00           H  
HETATM   26  H13 UNL     1      -2.776   1.979   0.851  1.00  0.00           H  
HETATM   27  H14 UNL     1      -3.017   0.383   1.588  1.00  0.00           H  
HETATM   28  H15 UNL     1      -0.856   0.417   2.233  1.00  0.00           H  
HETATM   29  H16 UNL     1      -0.608   2.018   1.491  1.00  0.00           H  
HETATM   30  H17 UNL     1      -0.181   0.955  -0.702  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   14
CONECT    4    5   13   15
CONECT    5    6   16   17
CONECT    6    7   18   19
CONECT    7    8   20   21
CONECT    8    9   13
CONECT    9   10   22   23
CONECT   10   11   24   25
CONECT   11   12   26   27
CONECT   12   13   28   29
CONECT   13   30
END
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SMILES for HMDB0302524 (Lupinic acid)

OC(=O)C1CCCN2CCCCC12
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INCHI for HMDB0302524 (Lupinic acid)

InChI=1S/C10H17NO2/c12-10(13)8-4-3-7-11-6-2-1-5-9(8)11/h8-9H,1-7H2,(H,12,13)
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Synonyms
ValueSource
Octahydro-quinolizine-1-carboxylateGenerator
LupinateGenerator
Chemical FormulaC10H17NO2
Average Molecular Weight183.2475
Monoisotopic Molecular Weight183.125928793
IUPAC Nameoctahydro-1H-quinolizine-1-carboxylic acid
Traditional Nameoctahydro-1H-quinolizine-1-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1CCCN2CCCCC12
InChI Identifier
InChI=1S/C10H17NO2/c12-10(13)8-4-3-7-11-6-2-1-5-9(8)11/h8-9H,1-7H2,(H,12,13)
InChI KeyZYQJGZAVMHNFNY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as lupinine-type alkaloids. These are lupin alkaloids with a structure based on the lupinine skeleton, which is a bicyclic compound consisting of a quinolizidine.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
ClassLupin alkaloids
Sub ClassLupinine-type alkaloids
Direct ParentLupinine-type alkaloids
Alternative Parents
Substituents
  • Lupinine
  • Quinolizidine
  • Quinolizine
  • Piperidinecarboxylic acid
  • Piperidine
  • Amino acid or derivatives
  • Amino acid
  • Tertiary amine
  • Tertiary aliphatic amine
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Azacycle
  • Organic oxygen compound
  • Amine
  • Organopnictogen compound
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.96ALOGPS
logP-1.4ChemAxon
logS-0.18ALOGPS
pKa (Strongest Acidic)3.8ChemAxon
pKa (Strongest Basic)10.16ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area40.54 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity50.03 m³·mol⁻¹ChemAxon
Polarizability20.2 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+141.5332859911
AllCCS[M+H-H2O]+137.20332859911
AllCCS[M+Na]+146.72432859911
AllCCS[M+NH4]+145.56232859911
AllCCS[M-H]-145.18332859911
AllCCS[M+Na-2H]-145.79432859911
AllCCS[M+HCOO]-146.55632859911
DeepCCS[M-2H]-177.51530932474
DeepCCS[M+Na]+153.05330932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20228.9261 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.51 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid487.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid241.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid97.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid166.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid71.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid247.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid261.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)733.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid607.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid55.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid634.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid160.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid192.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate939.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA488.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water323.7 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lupinic acid 10V, Positive-QTOFsplash10-001i-0900000000-e0dbcc1a009d78f2cebc2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lupinic acid 20V, Positive-QTOFsplash10-00li-1900000000-7fd8f96df3815bf3d7f12016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lupinic acid 40V, Positive-QTOFsplash10-01q9-8900000000-a69c804a773703006c832016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lupinic acid 10V, Negative-QTOFsplash10-0019-0900000000-5cc6856536bbaaa1e51a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lupinic acid 20V, Negative-QTOFsplash10-000i-1900000000-de22ba707412a2d1eee62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lupinic acid 40V, Negative-QTOFsplash10-00kr-9700000000-b1f834c8e6373c7927df2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lupinic acid 10V, Negative-QTOFsplash10-001i-0900000000-d2cc9f00710dfbd0ec3d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lupinic acid 20V, Negative-QTOFsplash10-001i-0900000000-c6579d9256a6f1d1d3bf2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lupinic acid 40V, Negative-QTOFsplash10-001l-9400000000-18e27c4662640dbbd2222021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lupinic acid 10V, Positive-QTOFsplash10-001i-0900000000-16f82c6e2ea4a7fb57f42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lupinic acid 20V, Positive-QTOFsplash10-014i-0900000000-164e3cb649d99875ea052021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lupinic acid 40V, Positive-QTOFsplash10-001j-9300000000-fb3f36736e6b03e972602021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB004944
KNApSAcK IDNot Available
Chemspider ID485183
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound558135
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available