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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:44:30 UTC

Update Date

2022-03-07 02:56:53 UTC

HMDB ID

HMDB0041096

Secondary Accession Numbers

HMDB41096

Metabolite Identification

Common Name

Lepidimoic acid

Description

Lepidimoic acid, also known as lepidimoate, belongs to the class of organic compounds known as disaccharides. Disaccharides are compounds containing two carbohydrate moieties linked to each to each other through a glycosidic bond, no set of three or more glycosidically linked carbohydrate units. Lepidimoic acid has been detected, but not quantified in, brassicas and garden cresses (Lepidium sativum). This could make lepidimoic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Lepidimoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0041096
     RDKit          3D
Lepidimoic acid
 40 41  0  0  0  0  0  0  0  0999 V2000
   -4.6397   -1.1625    0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5147   -1.1485   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4126   -1.7129    0.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6269   -0.7302    1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404   -1.2315    1.9801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958   -0.0731   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737    0.7467    0.4352 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3513    0.4041    0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495    0.0247    1.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710   -0.3528    0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2848   -1.1131    1.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213   -1.4496    2.9270 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5706   -1.4711    1.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9951   -0.0106   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2681    0.7642   -1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0913    1.6437   -2.0077 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108    1.4737   -0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198    2.1750   -1.5325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9326    0.6665   -0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8238    2.0298   -0.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3234    0.1939   -0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9762    0.2875   -1.9717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6282   -1.1591    0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5938   -0.2616    1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5909   -2.1045    1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8554   -1.8532   -0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3157    0.0281    1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8907   -2.2104    2.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4770   -0.8698   -0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3069   -0.4949   -0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3550   -0.8528    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0217   -0.3133   -0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7899    0.0220   -2.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9459    1.4887   -2.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707    2.1422    0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0294    1.5645   -2.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6171    0.6394   -1.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0118    2.1780    0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8682    0.9362   -0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7916    1.1664   -2.3879 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
  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
 10 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  6 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21  2  1  0
 17  8  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  8 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
M  END


  Mrv0541 05061312232D          

 22 23  0  0  0  0            999 V2000
    7.4064   -2.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2630    1.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4064   -2.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9775    2.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2630    0.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1209   -1.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6920    1.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1209   -0.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4064   -0.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5485    0.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6920   -0.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6920    0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9775    2.8688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8354   -2.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4064    2.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8354   -0.4312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8341    0.8062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5485   -0.4313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9775   -0.4312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6920   -1.6687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9775    0.3937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4064    0.3938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 13  4  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17 10  2  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20  3  1  0  0  0  0
 20 11  1  0  0  0  0
 21  5  1  0  0  0  0
 21 12  1  0  0  0  0
 22  9  1  0  0  0  0
 22 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041096

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(O)C(OC2OC(=CC(O)C2O)C(O)=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O10/c1-3-6(14)8(16)9(11(19)20-3)22-12-7(15)4(13)2-5(21-12)10(17)18/h2-4,6-9,11-16,19H,1H3,(H,17,18)

> <INCHI_KEY>
PBUKNNGDHZLXKG-UHFFFAOYSA-N

> <FORMULA>
C12H18O10

> <MOLECULAR_WEIGHT>
322.2653

> <EXACT_MASS>
322.089996796

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
29.235303420316658

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dihydroxy-2-[(2,4,5-trihydroxy-6-methyloxan-3-yl)oxy]-3,4-dihydro-2H-pyran-6-carboxylic acid

> <ALOGPS_LOGP>
-2.20

> <JCHEM_LOGP>
-2.5972615973333326

> <ALOGPS_LOGS>
-0.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.285758919082857

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1692421120405387

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4544885868113298

> <JCHEM_POLAR_SURFACE_AREA>
166.14

> <JCHEM_REFRACTIVITY>
67.02140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-6-[(2,4,5-trihydroxy-6-methyloxan-3-yl)oxy]-5,6-dihydro-4H-pyran-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041096
     RDKit          3D
Lepidimoic acid
 40 41  0  0  0  0  0  0  0  0999 V2000
   -4.6397   -1.1625    0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5147   -1.1485   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4126   -1.7129    0.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6269   -0.7302    1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404   -1.2315    1.9801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958   -0.0731   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737    0.7467    0.4352 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3513    0.4041    0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495    0.0247    1.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710   -0.3528    0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2848   -1.1131    1.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213   -1.4496    2.9270 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5706   -1.4711    1.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9951   -0.0106   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2681    0.7642   -1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0913    1.6437   -2.0077 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108    1.4737   -0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198    2.1750   -1.5325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9326    0.6665   -0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8238    2.0298   -0.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3234    0.1939   -0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9762    0.2875   -1.9717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6282   -1.1591    0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5938   -0.2616    1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5909   -2.1045    1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8554   -1.8532   -0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3157    0.0281    1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8907   -2.2104    2.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4770   -0.8698   -0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3069   -0.4949   -0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3550   -0.8528    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0217   -0.3133   -0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7899    0.0220   -2.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9459    1.4887   -2.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707    2.1422    0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0294    1.5645   -2.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6171    0.6394   -1.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0118    2.1780    0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8682    0.9362   -0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7916    1.1664   -2.3879 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
  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
 10 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  6 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21  2  1  0
 17  8  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  8 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
M  END

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      13.825  -5.425   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.824   3.045   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.825  -3.885   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.158   3.815   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.824   1.505   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.159  -3.115   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.492   3.045   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.159  -1.575   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.825  -0.805   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.491   0.735   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.492  -1.575   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.492   1.505   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.158   5.355   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      16.493  -3.885   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      13.825   3.815   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      16.493  -0.805   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       7.157   1.505   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       8.491  -0.805   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      11.158  -0.805   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      12.492  -3.115   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      11.158   0.735   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      13.825   0.735   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4    5                                                       
CONECT    3    1    6   20                                                  
CONECT    4    2    7   13                                                  
CONECT    5    2   10   21                                                  
CONECT    6    3    8   14                                                  
CONECT    7    4   12   15                                                  
CONECT    8    6    9   16                                                  
CONECT    9    8   11   22                                                  
CONECT   10    5   17   18                                                  
CONECT   11    9   19   20                                                  
CONECT   12    7   21   22                                                  
CONECT   13    4                                                            
CONECT   14    6                                                            
CONECT   15    7                                                            
CONECT   16    8                                                            
CONECT   17   10                                                            
CONECT   18   10                                                            
CONECT   19   11                                                            
CONECT   20    3   11                                                       
CONECT   21    5   12                                                       
CONECT   22    9   12                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0041096
HETATM    1  C1  UNL     1      -4.640  -1.163   0.904  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.515  -1.148  -0.141  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.413  -1.713   0.462  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.627  -0.730   1.053  1.00  0.00           C  
HETATM    5  O2  UNL     1      -0.740  -1.231   1.980  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.896  -0.073  -0.126  1.00  0.00           C  
HETATM    7  O3  UNL     1       0.074   0.747   0.435  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.351   0.404   0.108  1.00  0.00           C  
HETATM    9  O4  UNL     1       2.149   0.025   1.211  1.00  0.00           O  
HETATM   10  C6  UNL     1       3.471  -0.353   0.889  1.00  0.00           C  
HETATM   11  C7  UNL     1       4.285  -1.113   1.816  1.00  0.00           C  
HETATM   12  O5  UNL     1       3.821  -1.450   2.927  1.00  0.00           O  
HETATM   13  O6  UNL     1       5.571  -1.471   1.483  1.00  0.00           O  
HETATM   14  C8  UNL     1       3.995  -0.011  -0.286  1.00  0.00           C  
HETATM   15  C9  UNL     1       3.268   0.764  -1.317  1.00  0.00           C  
HETATM   16  O7  UNL     1       4.091   1.644  -2.008  1.00  0.00           O  
HETATM   17  C10 UNL     1       2.111   1.474  -0.641  1.00  0.00           C  
HETATM   18  O8  UNL     1       1.320   2.175  -1.533  1.00  0.00           O  
HETATM   19  C11 UNL     1      -1.933   0.667  -0.905  1.00  0.00           C  
HETATM   20  O9  UNL     1      -1.824   2.030  -0.541  1.00  0.00           O  
HETATM   21  C12 UNL     1      -3.323   0.194  -0.719  1.00  0.00           C  
HETATM   22  O10 UNL     1      -3.976   0.287  -1.972  1.00  0.00           O  
HETATM   23  H1  UNL     1      -5.628  -1.159   0.401  1.00  0.00           H  
HETATM   24  H2  UNL     1      -4.594  -0.262   1.543  1.00  0.00           H  
HETATM   25  H3  UNL     1      -4.591  -2.104   1.501  1.00  0.00           H  
HETATM   26  H4  UNL     1      -3.855  -1.853  -0.933  1.00  0.00           H  
HETATM   27  H5  UNL     1      -2.316   0.028   1.479  1.00  0.00           H  
HETATM   28  H6  UNL     1      -0.891  -2.210   2.032  1.00  0.00           H  
HETATM   29  H7  UNL     1      -0.477  -0.870  -0.746  1.00  0.00           H  
HETATM   30  H8  UNL     1       1.307  -0.495  -0.563  1.00  0.00           H  
HETATM   31  H9  UNL     1       6.355  -0.853   1.678  1.00  0.00           H  
HETATM   32  H10 UNL     1       5.022  -0.313  -0.515  1.00  0.00           H  
HETATM   33  H11 UNL     1       2.790   0.022  -2.021  1.00  0.00           H  
HETATM   34  H12 UNL     1       3.946   1.489  -2.977  1.00  0.00           H  
HETATM   35  H13 UNL     1       2.571   2.142   0.131  1.00  0.00           H  
HETATM   36  H14 UNL     1       1.029   1.564  -2.234  1.00  0.00           H  
HETATM   37  H15 UNL     1      -1.617   0.639  -1.979  1.00  0.00           H  
HETATM   38  H16 UNL     1      -2.012   2.178   0.400  1.00  0.00           H  
HETATM   39  H17 UNL     1      -3.868   0.936  -0.072  1.00  0.00           H  
HETATM   40  H18 UNL     1      -3.792   1.166  -2.388  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   21   26
CONECT    3    4
CONECT    4    5    6   27
CONECT    5   28
CONECT    6    7   19   29
CONECT    7    8
CONECT    8    9   17   30
CONECT    9   10
CONECT   10   11   14   14
CONECT   11   12   12   13
CONECT   13   31
CONECT   14   15   32
CONECT   15   16   17   33
CONECT   16   34
CONECT   17   18   35
CONECT   18   36
CONECT   19   20   21   37
CONECT   20   38
CONECT   21   22   39
CONECT   22   40
END

HMDB0041096
     RDKit          3D
Lepidimoic acid
 40 41  0  0  0  0  0  0  0  0999 V2000
   -4.6397   -1.1625    0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5147   -1.1485   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4126   -1.7129    0.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6269   -0.7302    1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404   -1.2315    1.9801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958   -0.0731   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737    0.7467    0.4352 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3513    0.4041    0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495    0.0247    1.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710   -0.3528    0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2848   -1.1131    1.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213   -1.4496    2.9270 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5706   -1.4711    1.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9951   -0.0106   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2681    0.7642   -1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0913    1.6437   -2.0077 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108    1.4737   -0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198    2.1750   -1.5325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9326    0.6665   -0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8238    2.0298   -0.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3234    0.1939   -0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9762    0.2875   -1.9717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6282   -1.1591    0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5938   -0.2616    1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5909   -2.1045    1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8554   -1.8532   -0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3157    0.0281    1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8907   -2.2104    2.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4770   -0.8698   -0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3069   -0.4949   -0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3550   -0.8528    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0217   -0.3133   -0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7899    0.0220   -2.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9459    1.4887   -2.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707    2.1422    0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0294    1.5645   -2.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6171    0.6394   -1.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0118    2.1780    0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8682    0.9362   -0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7916    1.1664   -2.3879 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
  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
 10 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  6 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21  2  1  0
 17  8  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  8 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Lepidimoate	Generator
1-Methyl-3-phenyl-5-(3-propoxyphenyl)pyridin-4-one	HMDB
2-O-L-Ramnopyranosyl-4-deoxy-alpha-L-threo-hex-4-enopyranosiduronoic acid	HMDB
6-Deoxy-2-O-(4-deoxy-b-L-threo-hex-4-enopyranuronosyl)-L-mannose, 9ci	HMDB
Lepidimoide	HMDB
3,4-Dihydroxy-2-[(2,4,5-trihydroxy-6-methyloxan-3-yl)oxy]-3,4-dihydro-2H-pyran-6-carboxylate	Generator
2-O-L-Rhamnopyranosyl-4-deoxy-alpha-L-threo-hex-4-enopyranosiduronate	MeSH

Chemical Formula

C₁₂H₁₈O₁₀

Average Molecular Weight

322.2653

Monoisotopic Molecular Weight

322.089996796

IUPAC Name

3,4-dihydroxy-2-[(2,4,5-trihydroxy-6-methyloxan-3-yl)oxy]-3,4-dihydro-2H-pyran-6-carboxylic acid

Traditional Name

4,5-dihydroxy-6-[(2,4,5-trihydroxy-6-methyloxan-3-yl)oxy]-5,6-dihydro-4H-pyran-2-carboxylic acid

CAS Registry Number

157676-09-0

SMILES

CC1OC(O)C(OC2OC(=CC(O)C2O)C(O)=O)C(O)C1O

InChI Identifier

InChI=1S/C12H18O10/c1-3-6(14)8(16)9(11(19)20-3)22-12-7(15)4(13)2-5(21-12)10(17)18/h2-4,6-9,11-16,19H,1H3,(H,17,18)

InChI Key

PBUKNNGDHZLXKG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as disaccharides. Disaccharides are compounds containing two carbohydrate moieties linked to each to each other through a glycosidic bond, no set of three or more glycosidically linked carbohydrate units.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Disaccharides

Alternative Parents

Substituents

Disaccharide
Oxane
Hemiacetal
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Ingestion (HMDB: HMDB0041096)

Source

Exogenous

Food

Food (HMDB: HMDB0041096)

Vegetable

Leaf vegetable

Garden cress (FooDB: FOOD00099)

Brassica

Brassicas (FooDB: FOOD00857)

Endogenous

Plant

Plant (HMDB: HMDB0041096)

Not Available

Nutrient (HMDB: HMDB0041096)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1000000 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	110 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-2.6	ChemAxon
logS	-0.47	ALOGPS
pKa (Strongest Acidic)	3.17	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	67.02 m³·mol⁻¹	ChemAxon
Polarizability	29.24 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	175.298	31661259
DarkChem	[M-H]-	167.639	31661259
DeepCCS	[M+H]+	166.848	30932474
DeepCCS	[M-H]-	164.49	30932474
DeepCCS	[M-2H]-	197.858	30932474
DeepCCS	[M+Na]+	173.085	30932474
AllCCS	[M+H]+	173.7	32859911
AllCCS	[M+H-H2O]+	170.6	32859911
AllCCS	[M+NH4]+	176.6	32859911
AllCCS	[M+Na]+	177.5	32859911
AllCCS	[M-H]-	169.9	32859911
AllCCS	[M+Na-2H]-	169.6	32859911
AllCCS	[M+HCOO]-	169.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lepidimoic acid	CC1OC(O)C(OC2OC(=CC(O)C2O)C(O)=O)C(O)C1O	4631.0	Standard polar	33892256
Lepidimoic acid	CC1OC(O)C(OC2OC(=CC(O)C2O)C(O)=O)C(O)C1O	2852.5	Standard non polar	33892256
Lepidimoic acid	CC1OC(O)C(OC2OC(=CC(O)C2O)C(O)=O)C(O)C1O	2723.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lepidimoic acid,1TMS,isomer #1	CC1OC(O[Si](C)(C)C)C(OC2OC(C(=O)O)=CC(O)C2O)C(O)C1O	2767.2	Semi standard non polar	33892256
Lepidimoic acid,1TMS,isomer #2	CC1OC(O)C(OC2OC(C(=O)O)=CC(O[Si](C)(C)C)C2O)C(O)C1O	2785.9	Semi standard non polar	33892256
Lepidimoic acid,1TMS,isomer #3	CC1OC(O)C(OC2OC(C(=O)O)=CC(O)C2O[Si](C)(C)C)C(O)C1O	2774.8	Semi standard non polar	33892256
Lepidimoic acid,1TMS,isomer #4	CC1OC(O)C(OC2OC(C(=O)O[Si](C)(C)C)=CC(O)C2O)C(O)C1O	2735.4	Semi standard non polar	33892256
Lepidimoic acid,1TMS,isomer #5	CC1OC(O)C(OC2OC(C(=O)O)=CC(O)C2O)C(O[Si](C)(C)C)C1O	2758.3	Semi standard non polar	33892256
Lepidimoic acid,1TMS,isomer #6	CC1OC(O)C(OC2OC(C(=O)O)=CC(O)C2O)C(O)C1O[Si](C)(C)C	2758.8	Semi standard non polar	33892256
Lepidimoic acid,2TMS,isomer #1	CC1OC(O[Si](C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C)=CC(O)C2O)C(O)C1O	2722.2	Semi standard non polar	33892256
Lepidimoic acid,2TMS,isomer #10	CC1OC(O)C(OC2OC(C(=O)O[Si](C)(C)C)=CC(O)C2O[Si](C)(C)C)C(O)C1O	2736.3	Semi standard non polar	33892256
Lepidimoic acid,2TMS,isomer #11	CC1OC(O)C(OC2OC(C(=O)O)=CC(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2747.0	Semi standard non polar	33892256
Lepidimoic acid,2TMS,isomer #12	CC1OC(O)C(OC2OC(C(=O)O)=CC(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2752.5	Semi standard non polar	33892256
Lepidimoic acid,2TMS,isomer #13	CC1OC(O)C(OC2OC(C(=O)O[Si](C)(C)C)=CC(O)C2O)C(O[Si](C)(C)C)C1O	2715.2	Semi standard non polar	33892256
Lepidimoic acid,2TMS,isomer #14	CC1OC(O)C(OC2OC(C(=O)O[Si](C)(C)C)=CC(O)C2O)C(O)C1O[Si](C)(C)C	2728.8	Semi standard non polar	33892256
Lepidimoic acid,2TMS,isomer #15	CC1OC(O)C(OC2OC(C(=O)O)=CC(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2757.0	Semi standard non polar	33892256
Lepidimoic acid,2TMS,isomer #2	CC1OC(O[Si](C)(C)C)C(OC2OC(C(=O)O)=CC(O[Si](C)(C)C)C2O)C(O)C1O	2767.5	Semi standard non polar	33892256
Lepidimoic acid,2TMS,isomer #3	CC1OC(O[Si](C)(C)C)C(OC2OC(C(=O)O)=CC(O)C2O[Si](C)(C)C)C(O)C1O	2769.8	Semi standard non polar	33892256
Lepidimoic acid,2TMS,isomer #4	CC1OC(O[Si](C)(C)C)C(OC2OC(C(=O)O)=CC(O)C2O)C(O[Si](C)(C)C)C1O	2747.7	Semi standard non polar	33892256
Lepidimoic acid,2TMS,isomer #5	CC1OC(O[Si](C)(C)C)C(OC2OC(C(=O)O)=CC(O)C2O)C(O)C1O[Si](C)(C)C	2754.2	Semi standard non polar	33892256
Lepidimoic acid,2TMS,isomer #6	CC1OC(O)C(OC2OC(C(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)C2O)C(O)C1O	2727.8	Semi standard non polar	33892256
Lepidimoic acid,2TMS,isomer #7	CC1OC(O)C(OC2OC(C(=O)O)=CC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	2785.4	Semi standard non polar	33892256
Lepidimoic acid,2TMS,isomer #8	CC1OC(O)C(OC2OC(C(=O)O)=CC(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	2764.2	Semi standard non polar	33892256
Lepidimoic acid,2TMS,isomer #9	CC1OC(O)C(OC2OC(C(=O)O)=CC(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	2770.7	Semi standard non polar	33892256
Lepidimoic acid,3TMS,isomer #1	CC1OC(O[Si](C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)C2O)C(O)C1O	2718.3	Semi standard non polar	33892256
Lepidimoic acid,3TMS,isomer #10	CC1OC(O[Si](C)(C)C)C(OC2OC(C(=O)O)=CC(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2787.5	Semi standard non polar	33892256
Lepidimoic acid,3TMS,isomer #11	CC1OC(O)C(OC2OC(C(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	2736.0	Semi standard non polar	33892256
Lepidimoic acid,3TMS,isomer #12	CC1OC(O)C(OC2OC(C(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	2705.9	Semi standard non polar	33892256
Lepidimoic acid,3TMS,isomer #13	CC1OC(O)C(OC2OC(C(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	2702.8	Semi standard non polar	33892256
Lepidimoic acid,3TMS,isomer #14	CC1OC(O)C(OC2OC(C(=O)O)=CC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2802.3	Semi standard non polar	33892256
Lepidimoic acid,3TMS,isomer #15	CC1OC(O)C(OC2OC(C(=O)O)=CC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2811.4	Semi standard non polar	33892256
Lepidimoic acid,3TMS,isomer #16	CC1OC(O)C(OC2OC(C(=O)O)=CC(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2810.1	Semi standard non polar	33892256
Lepidimoic acid,3TMS,isomer #17	CC1OC(O)C(OC2OC(C(=O)O[Si](C)(C)C)=CC(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2691.2	Semi standard non polar	33892256
Lepidimoic acid,3TMS,isomer #18	CC1OC(O)C(OC2OC(C(=O)O[Si](C)(C)C)=CC(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2699.0	Semi standard non polar	33892256
Lepidimoic acid,3TMS,isomer #19	CC1OC(O)C(OC2OC(C(=O)O)=CC(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2788.0	Semi standard non polar	33892256
Lepidimoic acid,3TMS,isomer #2	CC1OC(O[Si](C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C)=CC(O)C2O[Si](C)(C)C)C(O)C1O	2715.2	Semi standard non polar	33892256
Lepidimoic acid,3TMS,isomer #20	CC1OC(O)C(OC2OC(C(=O)O[Si](C)(C)C)=CC(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2734.3	Semi standard non polar	33892256
Lepidimoic acid,3TMS,isomer #3	CC1OC(O[Si](C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C)=CC(O)C2O)C(O[Si](C)(C)C)C1O	2715.7	Semi standard non polar	33892256
Lepidimoic acid,3TMS,isomer #4	CC1OC(O[Si](C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C)=CC(O)C2O)C(O)C1O[Si](C)(C)C	2723.2	Semi standard non polar	33892256
Lepidimoic acid,3TMS,isomer #5	CC1OC(O[Si](C)(C)C)C(OC2OC(C(=O)O)=CC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	2804.1	Semi standard non polar	33892256
Lepidimoic acid,3TMS,isomer #6	CC1OC(O[Si](C)(C)C)C(OC2OC(C(=O)O)=CC(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	2804.8	Semi standard non polar	33892256
Lepidimoic acid,3TMS,isomer #7	CC1OC(O[Si](C)(C)C)C(OC2OC(C(=O)O)=CC(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	2816.2	Semi standard non polar	33892256
Lepidimoic acid,3TMS,isomer #8	CC1OC(O[Si](C)(C)C)C(OC2OC(C(=O)O)=CC(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2777.5	Semi standard non polar	33892256
Lepidimoic acid,3TMS,isomer #9	CC1OC(O[Si](C)(C)C)C(OC2OC(C(=O)O)=CC(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2792.4	Semi standard non polar	33892256
Lepidimoic acid,4TMS,isomer #1	CC1OC(O[Si](C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	2670.2	Semi standard non polar	33892256
Lepidimoic acid,4TMS,isomer #10	CC1OC(O[Si](C)(C)C)C(OC2OC(C(=O)O)=CC(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2748.4	Semi standard non polar	33892256
Lepidimoic acid,4TMS,isomer #11	CC1OC(O)C(OC2OC(C(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2640.0	Semi standard non polar	33892256
Lepidimoic acid,4TMS,isomer #12	CC1OC(O)C(OC2OC(C(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2664.7	Semi standard non polar	33892256
Lepidimoic acid,4TMS,isomer #13	CC1OC(O)C(OC2OC(C(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2658.0	Semi standard non polar	33892256
Lepidimoic acid,4TMS,isomer #14	CC1OC(O)C(OC2OC(C(=O)O)=CC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2798.6	Semi standard non polar	33892256
Lepidimoic acid,4TMS,isomer #15	CC1OC(O)C(OC2OC(C(=O)O[Si](C)(C)C)=CC(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2661.5	Semi standard non polar	33892256
Lepidimoic acid,4TMS,isomer #2	CC1OC(O[Si](C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	2619.5	Semi standard non polar	33892256
Lepidimoic acid,4TMS,isomer #3	CC1OC(O[Si](C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	2650.4	Semi standard non polar	33892256
Lepidimoic acid,4TMS,isomer #4	CC1OC(O[Si](C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C)=CC(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2621.6	Semi standard non polar	33892256
Lepidimoic acid,4TMS,isomer #5	CC1OC(O[Si](C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C)=CC(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2647.9	Semi standard non polar	33892256
Lepidimoic acid,4TMS,isomer #6	CC1OC(O[Si](C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C)=CC(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2651.5	Semi standard non polar	33892256
Lepidimoic acid,4TMS,isomer #7	CC1OC(O[Si](C)(C)C)C(OC2OC(C(=O)O)=CC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2764.0	Semi standard non polar	33892256
Lepidimoic acid,4TMS,isomer #8	CC1OC(O[Si](C)(C)C)C(OC2OC(C(=O)O)=CC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2794.9	Semi standard non polar	33892256
Lepidimoic acid,4TMS,isomer #9	CC1OC(O[Si](C)(C)C)C(OC2OC(C(=O)O)=CC(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2762.3	Semi standard non polar	33892256
Lepidimoic acid,5TMS,isomer #1	CC1OC(O[Si](C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2551.7	Semi standard non polar	33892256
Lepidimoic acid,5TMS,isomer #2	CC1OC(O[Si](C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2577.3	Semi standard non polar	33892256
Lepidimoic acid,5TMS,isomer #3	CC1OC(O[Si](C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2560.5	Semi standard non polar	33892256
Lepidimoic acid,5TMS,isomer #4	CC1OC(O[Si](C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C)=CC(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2527.2	Semi standard non polar	33892256
Lepidimoic acid,5TMS,isomer #5	CC1OC(O[Si](C)(C)C)C(OC2OC(C(=O)O)=CC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2662.5	Semi standard non polar	33892256
Lepidimoic acid,5TMS,isomer #6	CC1OC(O)C(OC2OC(C(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2588.9	Semi standard non polar	33892256
Lepidimoic acid,6TMS,isomer #1	CC1OC(O[Si](C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2480.5	Semi standard non polar	33892256
Lepidimoic acid,1TBDMS,isomer #1	CC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O)=CC(O)C2O)C(O)C1O	3026.3	Semi standard non polar	33892256
Lepidimoic acid,1TBDMS,isomer #2	CC1OC(O)C(OC2OC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	3048.0	Semi standard non polar	33892256
Lepidimoic acid,1TBDMS,isomer #3	CC1OC(O)C(OC2OC(C(=O)O)=CC(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3054.4	Semi standard non polar	33892256
Lepidimoic acid,1TBDMS,isomer #4	CC1OC(O)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O)C2O)C(O)C1O	3024.7	Semi standard non polar	33892256
Lepidimoic acid,1TBDMS,isomer #5	CC1OC(O)C(OC2OC(C(=O)O)=CC(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3020.7	Semi standard non polar	33892256
Lepidimoic acid,1TBDMS,isomer #6	CC1OC(O)C(OC2OC(C(=O)O)=CC(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3022.9	Semi standard non polar	33892256
Lepidimoic acid,2TBDMS,isomer #1	CC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O)C2O)C(O)C1O	3182.8	Semi standard non polar	33892256
Lepidimoic acid,2TBDMS,isomer #10	CC1OC(O)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3190.8	Semi standard non polar	33892256
Lepidimoic acid,2TBDMS,isomer #11	CC1OC(O)C(OC2OC(C(=O)O)=CC(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3241.4	Semi standard non polar	33892256
Lepidimoic acid,2TBDMS,isomer #12	CC1OC(O)C(OC2OC(C(=O)O)=CC(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3236.8	Semi standard non polar	33892256
Lepidimoic acid,2TBDMS,isomer #13	CC1OC(O)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3192.8	Semi standard non polar	33892256
Lepidimoic acid,2TBDMS,isomer #14	CC1OC(O)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3199.9	Semi standard non polar	33892256
Lepidimoic acid,2TBDMS,isomer #15	CC1OC(O)C(OC2OC(C(=O)O)=CC(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3225.8	Semi standard non polar	33892256
Lepidimoic acid,2TBDMS,isomer #2	CC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	3254.1	Semi standard non polar	33892256
Lepidimoic acid,2TBDMS,isomer #3	CC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O)=CC(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3220.4	Semi standard non polar	33892256
Lepidimoic acid,2TBDMS,isomer #4	CC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O)=CC(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3206.3	Semi standard non polar	33892256
Lepidimoic acid,2TBDMS,isomer #5	CC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O)=CC(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3211.0	Semi standard non polar	33892256
Lepidimoic acid,2TBDMS,isomer #6	CC1OC(O)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	3211.1	Semi standard non polar	33892256
Lepidimoic acid,2TBDMS,isomer #7	CC1OC(O)C(OC2OC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3258.9	Semi standard non polar	33892256
Lepidimoic acid,2TBDMS,isomer #8	CC1OC(O)C(OC2OC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3275.2	Semi standard non polar	33892256
Lepidimoic acid,2TBDMS,isomer #9	CC1OC(O)C(OC2OC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3274.6	Semi standard non polar	33892256
Lepidimoic acid,3TBDMS,isomer #1	CC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	3378.0	Semi standard non polar	33892256
Lepidimoic acid,3TBDMS,isomer #10	CC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O)=CC(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3405.7	Semi standard non polar	33892256
Lepidimoic acid,3TBDMS,isomer #11	CC1OC(O)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3371.2	Semi standard non polar	33892256
Lepidimoic acid,3TBDMS,isomer #12	CC1OC(O)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3394.2	Semi standard non polar	33892256
Lepidimoic acid,3TBDMS,isomer #13	CC1OC(O)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3397.5	Semi standard non polar	33892256
Lepidimoic acid,3TBDMS,isomer #14	CC1OC(O)C(OC2OC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3444.9	Semi standard non polar	33892256
Lepidimoic acid,3TBDMS,isomer #15	CC1OC(O)C(OC2OC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3456.6	Semi standard non polar	33892256
Lepidimoic acid,3TBDMS,isomer #16	CC1OC(O)C(OC2OC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3465.7	Semi standard non polar	33892256
Lepidimoic acid,3TBDMS,isomer #17	CC1OC(O)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3370.1	Semi standard non polar	33892256
Lepidimoic acid,3TBDMS,isomer #18	CC1OC(O)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3367.0	Semi standard non polar	33892256
Lepidimoic acid,3TBDMS,isomer #19	CC1OC(O)C(OC2OC(C(=O)O)=CC(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3434.6	Semi standard non polar	33892256
Lepidimoic acid,3TBDMS,isomer #2	CC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3348.7	Semi standard non polar	33892256
Lepidimoic acid,3TBDMS,isomer #20	CC1OC(O)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3368.9	Semi standard non polar	33892256
Lepidimoic acid,3TBDMS,isomer #3	CC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3356.2	Semi standard non polar	33892256
Lepidimoic acid,3TBDMS,isomer #4	CC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3356.5	Semi standard non polar	33892256
Lepidimoic acid,3TBDMS,isomer #5	CC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3426.3	Semi standard non polar	33892256
Lepidimoic acid,3TBDMS,isomer #6	CC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3445.1	Semi standard non polar	33892256
Lepidimoic acid,3TBDMS,isomer #7	CC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3456.9	Semi standard non polar	33892256
Lepidimoic acid,3TBDMS,isomer #8	CC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O)=CC(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3423.2	Semi standard non polar	33892256
Lepidimoic acid,3TBDMS,isomer #9	CC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O)=CC(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3426.1	Semi standard non polar	33892256
Lepidimoic acid,4TBDMS,isomer #1	CC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3502.0	Semi standard non polar	33892256
Lepidimoic acid,4TBDMS,isomer #10	CC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O)=CC(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3572.6	Semi standard non polar	33892256
Lepidimoic acid,4TBDMS,isomer #11	CC1OC(O)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3526.1	Semi standard non polar	33892256
Lepidimoic acid,4TBDMS,isomer #12	CC1OC(O)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3527.8	Semi standard non polar	33892256
Lepidimoic acid,4TBDMS,isomer #13	CC1OC(O)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3538.8	Semi standard non polar	33892256
Lepidimoic acid,4TBDMS,isomer #14	CC1OC(O)C(OC2OC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3630.9	Semi standard non polar	33892256
Lepidimoic acid,4TBDMS,isomer #15	CC1OC(O)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3497.7	Semi standard non polar	33892256
Lepidimoic acid,4TBDMS,isomer #2	CC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3527.5	Semi standard non polar	33892256
Lepidimoic acid,4TBDMS,isomer #3	CC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3522.7	Semi standard non polar	33892256
Lepidimoic acid,4TBDMS,isomer #4	CC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3488.5	Semi standard non polar	33892256
Lepidimoic acid,4TBDMS,isomer #5	CC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3481.2	Semi standard non polar	33892256
Lepidimoic acid,4TBDMS,isomer #6	CC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3496.9	Semi standard non polar	33892256
Lepidimoic acid,4TBDMS,isomer #7	CC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3607.2	Semi standard non polar	33892256
Lepidimoic acid,4TBDMS,isomer #8	CC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3623.9	Semi standard non polar	33892256
Lepidimoic acid,4TBDMS,isomer #9	CC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3618.5	Semi standard non polar	33892256
Lepidimoic acid,5TBDMS,isomer #1	CC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3640.3	Semi standard non polar	33892256
Lepidimoic acid,5TBDMS,isomer #2	CC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3644.5	Semi standard non polar	33892256
Lepidimoic acid,5TBDMS,isomer #3	CC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3651.5	Semi standard non polar	33892256
Lepidimoic acid,5TBDMS,isomer #4	CC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3604.4	Semi standard non polar	33892256
Lepidimoic acid,5TBDMS,isomer #5	CC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3744.2	Semi standard non polar	33892256
Lepidimoic acid,5TBDMS,isomer #6	CC1OC(O)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3652.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lepidimoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kbg-7293000000-0ae995cf84c046e1ccb0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lepidimoic acid GC-MS (5 TMS) - 70eV, Positive	splash10-014i-4420029000-9e16bc9e560aa8104ff3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lepidimoic acid GC-MS (TBDMS_3_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lepidimoic acid GC-MS (TBDMS_4_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lepidimoic acid GC-MS (TBDMS_4_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lepidimoic acid GC-MS (TBDMS_5_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lepidimoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lepidimoic acid GC-MS ("Lepidimoic acid,3TBDMS,#3" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lepidimoic acid 10V, Positive-QTOF	splash10-0aos-0914000000-749649824cfdfa4e0cd0	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lepidimoic acid 20V, Positive-QTOF	splash10-014j-0900000000-d3aa3e9993cc025a50f2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lepidimoic acid 40V, Positive-QTOF	splash10-0592-5900000000-b10b2e6ceb04136d37c5	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lepidimoic acid 10V, Negative-QTOF	splash10-00fs-3934000000-4ff25e1ada4b7094bcd6	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lepidimoic acid 20V, Negative-QTOF	splash10-08i1-3901000000-521462bc3036a5b708a9	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lepidimoic acid 40V, Negative-QTOF	splash10-05xs-8900000000-5d42591148d386562886	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lepidimoic acid 10V, Negative-QTOF	splash10-05fr-0469000000-e764edecaea17af141de	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lepidimoic acid 20V, Negative-QTOF	splash10-056r-3910000000-7d83db28f80199d1aa4d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lepidimoic acid 40V, Negative-QTOF	splash10-052f-9500000000-77ef43d754f073bf0c15	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lepidimoic acid 10V, Positive-QTOF	splash10-05fr-0219000000-87779d71fceaef90dc06	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lepidimoic acid 20V, Positive-QTOF	splash10-00kb-2912000000-6f39a9d383aba8d5d4c8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lepidimoic acid 40V, Positive-QTOF	splash10-0002-9420000000-c6e41d0a8c0a795b105a	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020978

KNApSAcK ID

C00007670

Chemspider ID

3677082

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4479101

PDB ID

Not Available

ChEBI ID

169657

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1889541

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Kato-Noguchi H, Yamada K, Hasegawa K: Lepidimoic acid increases fructose 2,6-bisphosphate in Amaranthus seedlings. Phytochemistry. 2001 Mar;56(5):499-503. [PubMed:11261583 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Lepidimoic acid (HMDB0041096)

MOL for HMDB0041096 (Lepidimoic acid)

3D MOL for HMDB0041096 (Lepidimoic acid)

3D SDF for HMDB0041096 (Lepidimoic acid)

3D-SDF for HMDB0041096 (Lepidimoic acid)

PDB for HMDB0041096 (Lepidimoic acid)

3D PDB for HMDB0041096 (Lepidimoic acid)

SMILES for HMDB0041096 (Lepidimoic acid)

INCHI for HMDB0041096 (Lepidimoic acid)

Structure for HMDB0041096 (Lepidimoic acid)

3D Structure for HMDB0041096 (Lepidimoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra