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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:47:31 UTC

Update Date

2022-03-07 02:54:37 UTC

HMDB ID

HMDB0035771

Secondary Accession Numbers

HMDB35771

Metabolite Identification

Common Name

Nomilinic acid

Description

Linusitamarin belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Linusitamarin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Linusitamarin has been detected, but not quantified in, a few different foods, such as coffee and coffee products, flaxseeds, and tea. This could make linusitamarin a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 02241217462D          

 38 42  0  0  0  0            999 V2000
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 37 38  2  0  0  0  0
M  END

HMDB0035771
     RDKit          3D
Nomilinic acid
 74 78  0  0  0  0  0  0  0  0999 V2000
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 36 74  1  0
M  END


  Mrv0541 02241217462D          

 38 42  0  0  0  0            999 V2000
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  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 28  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  2  0  0  0  0
 17 18  1  0  0  0  0
 18 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 34 35  2  0  0  0  0
 34 38  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035771

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC(CC(O)=O)C1(C)C(CC(=O)C2(C)C1CCC1(C)C(OC(=O)C3OC213)C1=COC=C1)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C28H36O10/c1-14(29)36-19(12-20(31)32)26(5)16-7-9-25(4)21(15-8-10-35-13-15)37-23(33)22-28(25,38-22)27(16,6)18(30)11-17(26)24(2,3)34/h8,10,13,16-17,19,21-22,34H,7,9,11-12H2,1-6H3,(H,31,32)

> <INCHI_KEY>
ZIKZPLSIAVHITA-UHFFFAOYSA-N

> <FORMULA>
C28H36O10

> <MOLECULAR_WEIGHT>
532.5794

> <EXACT_MASS>
532.230847372

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
53.6633358363447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(acetyloxy)-3-[11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]propanoic acid

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.352913011

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.024417643214168

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.100686642381564

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7854874609257863

> <JCHEM_POLAR_SURFACE_AREA>
152.87

> <JCHEM_REFRACTIVITY>
129.09829999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(acetyloxy)-3-[11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035771
     RDKit          3D
Nomilinic acid
 74 78  0  0  0  0  0  0  0  0999 V2000
   -5.5494    2.1711    0.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0715    2.1367    0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3804    3.0396    1.2289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4519    1.1560   -0.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0618    1.0348   -0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904    1.3065   -1.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2770    2.7198   -1.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8871    3.7008   -1.3219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1873    2.8933   -3.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4522   -0.1957    0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7284   -0.1011    1.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155   -1.5254   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1704   -1.9706   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1389   -1.9582    0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1112   -3.4814   -0.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7721   -1.4501   -1.5631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8729   -2.0905   -1.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5268   -2.1004   -0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481   -2.8701   -1.1493 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599   -1.1057    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812   -1.8689    1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674    0.0448    0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052    1.3015    0.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659    1.2062    1.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8914    0.5029    0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8319   -0.1715    1.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7110    1.5329   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1601    1.2577   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7657    0.4530   -1.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1149    0.4745   -0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2847    1.2468    0.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1661    1.7309    0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1793    1.8444   -1.3677 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9432    0.7786   -2.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2233    0.9327   -3.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885   -0.4370   -1.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1129   -1.3713   -0.9511 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045   -0.5601   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8432    1.9737    1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9206    3.1549    0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0312    1.3621    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6135    1.8886    0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590    0.6284   -2.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266    1.3756   -2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0082    2.2817   -2.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3523    0.7342    2.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050   -0.0625    2.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606   -1.0244    2.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077   -2.2184    0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7774   -2.7231    1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4138   -1.0078    1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1151   -2.4120    0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9838   -3.6580   -1.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1252   -3.8753   -0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214   -4.0044   -0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7361   -1.3992   -1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9338   -1.5849   -2.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1160   -3.1598   -1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -2.2825    1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6007   -2.8448    1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050   -1.4420    2.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807    0.2517   -0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1721    1.6810    1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5534    2.1777    0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8119    0.8223    2.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2240    2.2620    1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6098    0.5187    2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3466   -1.0418    1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2625   -0.4494    2.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    2.4968    0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3073   -0.1076   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8967   -0.0468   -1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9941    2.3927    1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5505   -0.8651   -2.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  5 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 27 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 22 10  1  0
 38 25  1  0
 38 20  1  0
 32 28  2  0
 38 36  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  9 45  1  0
 11 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 14 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 29 71  1  0
 30 72  1  0
 32 73  1  0
 36 74  1  0
M  END

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      -3.988  -1.562   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.988  -3.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.654  -3.875   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.323  -3.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.323  -1.562   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.654  -0.794   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.010  -3.875   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.341  -3.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.341  -1.562   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.010  -0.794   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.670  -0.794   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.670   0.740   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.341   1.506   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.010   0.740   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.998  -1.560   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.324  -0.794   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.324   0.740   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.998   1.503   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.654  -5.417   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.991  -4.646   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.324  -0.792   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.660  -1.562   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -5.324   0.750   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.654   0.748   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.654   2.290   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.318   3.061   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.991   3.061   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.323  -0.021   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.677  -3.875   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.341  -0.021   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.670   2.282   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.670  -2.328   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.660  -1.565   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.998   3.045   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.247   3.950   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.772   5.417   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.225   5.417   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.742   3.950   0.000  0.00  0.00           C+0
CONECT    1    6   21                                                       
CONECT    2    3                                                            
CONECT    3    2    4   19   20                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   28                                             
CONECT    6    1    5   24                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9   29                                                  
CONECT    9    8   10   11   30                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   32                                             
CONECT   12   11   13   18   31                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16   32                                                  
CONECT   16   15   17   33                                                  
CONECT   17   16   18                                                       
CONECT   18   12   17   34                                                  
CONECT   19    3                                                            
CONECT   20    3                                                            
CONECT   21    1   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    6   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28    5                                                            
CONECT   29    8                                                            
CONECT   30    9                                                            
CONECT   31   12                                                            
CONECT   32   11   15                                                       
CONECT   33   16                                                            
CONECT   34   18   35   38                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   34   37                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

COMPND    HMDB0035771
HETATM    1  C1  UNL     1      -5.549   2.171   0.912  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.071   2.137   0.714  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.380   3.040   1.229  1.00  0.00           O  
HETATM    4  O2  UNL     1      -3.452   1.156  -0.011  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.062   1.035  -0.262  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.790   1.306  -1.725  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.277   2.720  -1.987  1.00  0.00           C  
HETATM    8  O3  UNL     1      -1.887   3.701  -1.322  1.00  0.00           O  
HETATM    9  O4  UNL     1      -3.187   2.893  -3.008  1.00  0.00           O  
HETATM   10  C6  UNL     1      -1.452  -0.196   0.316  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.728  -0.101   1.828  1.00  0.00           C  
HETATM   12  C8  UNL     1      -1.815  -1.525  -0.151  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.170  -1.971  -0.421  1.00  0.00           C  
HETATM   14  C10 UNL     1      -4.139  -1.958   0.759  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.111  -3.481  -0.746  1.00  0.00           C  
HETATM   16  O5  UNL     1      -3.772  -1.450  -1.563  1.00  0.00           O  
HETATM   17  C12 UNL     1      -0.873  -2.091  -1.227  1.00  0.00           C  
HETATM   18  C13 UNL     1       0.527  -2.100  -0.739  1.00  0.00           C  
HETATM   19  O6  UNL     1       1.348  -2.870  -1.149  1.00  0.00           O  
HETATM   20  C14 UNL     1       0.960  -1.106   0.321  1.00  0.00           C  
HETATM   21  C15 UNL     1       1.181  -1.869   1.525  1.00  0.00           C  
HETATM   22  C16 UNL     1       0.067   0.045   0.192  1.00  0.00           C  
HETATM   23  C17 UNL     1       0.505   1.302   0.862  1.00  0.00           C  
HETATM   24  C18 UNL     1       1.866   1.206   1.503  1.00  0.00           C  
HETATM   25  C19 UNL     1       2.891   0.503   0.644  1.00  0.00           C  
HETATM   26  C20 UNL     1       3.832  -0.171   1.639  1.00  0.00           C  
HETATM   27  C21 UNL     1       3.711   1.533  -0.087  1.00  0.00           C  
HETATM   28  C22 UNL     1       5.160   1.258  -0.155  1.00  0.00           C  
HETATM   29  C23 UNL     1       5.766   0.453  -1.096  1.00  0.00           C  
HETATM   30  C24 UNL     1       7.115   0.474  -0.810  1.00  0.00           C  
HETATM   31  O7  UNL     1       7.285   1.247   0.235  1.00  0.00           O  
HETATM   32  C25 UNL     1       6.166   1.731   0.658  1.00  0.00           C  
HETATM   33  O8  UNL     1       3.179   1.844  -1.368  1.00  0.00           O  
HETATM   34  C26 UNL     1       2.943   0.779  -2.218  1.00  0.00           C  
HETATM   35  O9  UNL     1       3.223   0.933  -3.434  1.00  0.00           O  
HETATM   36  C27 UNL     1       2.389  -0.437  -1.641  1.00  0.00           C  
HETATM   37  O10 UNL     1       3.113  -1.371  -0.951  1.00  0.00           O  
HETATM   38  C28 UNL     1       2.305  -0.560  -0.223  1.00  0.00           C  
HETATM   39  H1  UNL     1      -5.843   1.974   1.960  1.00  0.00           H  
HETATM   40  H2  UNL     1      -5.921   3.155   0.538  1.00  0.00           H  
HETATM   41  H3  UNL     1      -6.031   1.362   0.297  1.00  0.00           H  
HETATM   42  H4  UNL     1      -1.613   1.889   0.273  1.00  0.00           H  
HETATM   43  H5  UNL     1      -2.259   0.628  -2.426  1.00  0.00           H  
HETATM   44  H6  UNL     1      -0.727   1.376  -2.006  1.00  0.00           H  
HETATM   45  H7  UNL     1      -4.008   2.282  -2.966  1.00  0.00           H  
HETATM   46  H8  UNL     1      -2.352   0.734   2.120  1.00  0.00           H  
HETATM   47  H9  UNL     1      -0.805  -0.062   2.430  1.00  0.00           H  
HETATM   48  H10 UNL     1      -2.261  -1.024   2.190  1.00  0.00           H  
HETATM   49  H11 UNL     1      -1.508  -2.218   0.733  1.00  0.00           H  
HETATM   50  H12 UNL     1      -3.777  -2.723   1.485  1.00  0.00           H  
HETATM   51  H13 UNL     1      -4.414  -1.008   1.157  1.00  0.00           H  
HETATM   52  H14 UNL     1      -5.115  -2.412   0.391  1.00  0.00           H  
HETATM   53  H15 UNL     1      -2.984  -3.658  -1.831  1.00  0.00           H  
HETATM   54  H16 UNL     1      -4.125  -3.875  -0.526  1.00  0.00           H  
HETATM   55  H17 UNL     1      -2.421  -4.004  -0.087  1.00  0.00           H  
HETATM   56  H18 UNL     1      -4.736  -1.399  -1.376  1.00  0.00           H  
HETATM   57  H19 UNL     1      -0.934  -1.585  -2.181  1.00  0.00           H  
HETATM   58  H20 UNL     1      -1.116  -3.160  -1.388  1.00  0.00           H  
HETATM   59  H21 UNL     1       2.246  -2.282   1.467  1.00  0.00           H  
HETATM   60  H22 UNL     1       0.601  -2.845   1.589  1.00  0.00           H  
HETATM   61  H23 UNL     1       1.105  -1.442   2.512  1.00  0.00           H  
HETATM   62  H24 UNL     1       0.181   0.252  -0.923  1.00  0.00           H  
HETATM   63  H25 UNL     1      -0.172   1.681   1.656  1.00  0.00           H  
HETATM   64  H26 UNL     1       0.553   2.178   0.141  1.00  0.00           H  
HETATM   65  H27 UNL     1       1.812   0.822   2.542  1.00  0.00           H  
HETATM   66  H28 UNL     1       2.224   2.262   1.634  1.00  0.00           H  
HETATM   67  H29 UNL     1       4.610   0.519   2.029  1.00  0.00           H  
HETATM   68  H30 UNL     1       4.347  -1.042   1.213  1.00  0.00           H  
HETATM   69  H31 UNL     1       3.263  -0.449   2.580  1.00  0.00           H  
HETATM   70  H32 UNL     1       3.621   2.497   0.499  1.00  0.00           H  
HETATM   71  H33 UNL     1       5.307  -0.108  -1.925  1.00  0.00           H  
HETATM   72  H34 UNL     1       7.897  -0.047  -1.345  1.00  0.00           H  
HETATM   73  H35 UNL     1       5.994   2.393   1.493  1.00  0.00           H  
HETATM   74  H36 UNL     1       1.550  -0.865  -2.270  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   10   42
CONECT    6    7   43   44
CONECT    7    8    8    9
CONECT    9   45
CONECT   10   11   12   22
CONECT   11   46   47   48
CONECT   12   13   17   49
CONECT   13   14   15   16
CONECT   14   50   51   52
CONECT   15   53   54   55
CONECT   16   56
CONECT   17   18   57   58
CONECT   18   19   19   20
CONECT   20   21   22   38
CONECT   21   59   60   61
CONECT   22   23   62
CONECT   23   24   63   64
CONECT   24   25   65   66
CONECT   25   26   27   38
CONECT   26   67   68   69
CONECT   27   28   33   70
CONECT   28   29   32   32
CONECT   29   30   30   71
CONECT   30   31   72
CONECT   31   32
CONECT   32   73
CONECT   33   34
CONECT   34   35   35   36
CONECT   36   37   38   74
CONECT   37   38
END

HMDB0035771
     RDKit          3D
Nomilinic acid
 74 78  0  0  0  0  0  0  0  0999 V2000
   -5.5494    2.1711    0.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0715    2.1367    0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3804    3.0396    1.2289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4519    1.1560   -0.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0618    1.0348   -0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904    1.3065   -1.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2770    2.7198   -1.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8871    3.7008   -1.3219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1873    2.8933   -3.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4522   -0.1957    0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7284   -0.1011    1.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155   -1.5254   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1704   -1.9706   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1389   -1.9582    0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1112   -3.4814   -0.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7721   -1.4501   -1.5631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8729   -2.0905   -1.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5268   -2.1004   -0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481   -2.8701   -1.1493 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599   -1.1057    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812   -1.8689    1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674    0.0448    0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052    1.3015    0.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659    1.2062    1.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8914    0.5029    0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8319   -0.1715    1.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7110    1.5329   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1601    1.2577   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7657    0.4530   -1.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1149    0.4745   -0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2847    1.2468    0.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1661    1.7309    0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1793    1.8444   -1.3677 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9432    0.7786   -2.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2233    0.9327   -3.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885   -0.4370   -1.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1129   -1.3713   -0.9511 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045   -0.5601   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8432    1.9737    1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9206    3.1549    0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0312    1.3621    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6135    1.8886    0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590    0.6284   -2.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266    1.3756   -2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0082    2.2817   -2.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3523    0.7342    2.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050   -0.0625    2.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606   -1.0244    2.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077   -2.2184    0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7774   -2.7231    1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4138   -1.0078    1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1151   -2.4120    0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9838   -3.6580   -1.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1252   -3.8753   -0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214   -4.0044   -0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7361   -1.3992   -1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9338   -1.5849   -2.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1160   -3.1598   -1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -2.2825    1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6007   -2.8448    1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050   -1.4420    2.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807    0.2517   -0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1721    1.6810    1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5534    2.1777    0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8119    0.8223    2.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2240    2.2620    1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6098    0.5187    2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3466   -1.0418    1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2625   -0.4494    2.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    2.4968    0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3073   -0.1076   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8967   -0.0468   -1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9941    2.3927    1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5505   -0.8651   -2.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  5 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 27 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 22 10  1  0
 38 25  1  0
 38 20  1  0
 32 28  2  0
 38 36  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  9 45  1  0
 11 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 14 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 29 71  1  0
 30 72  1  0
 32 73  1  0
 36 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Acetoxy-1,2-dihydroobacunoic acid	HMDB
N-Isopropyl-3-pyrrolidyl 2-chloro-6-methylphenylcarbamate	HMDB
3-(Acetyloxy)-3-[11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]propanoate	Generator
Nomilinate	Generator

Chemical Formula

C₂₈H₃₆O₁₀

Average Molecular Weight

532.5794

Monoisotopic Molecular Weight

532.230847372

IUPAC Name

3-(acetyloxy)-3-[11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]propanoic acid

Traditional Name

3-(acetyloxy)-3-[11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]propanoic acid

CAS Registry Number

35930-20-2

SMILES

CC(=O)OC(CC(O)=O)C1(C)C(CC(=O)C2(C)C1CCC1(C)C(OC(=O)C3OC213)C1=COC=C1)C(C)(C)O

InChI Identifier

InChI=1S/C28H36O10/c1-14(29)36-19(12-20(31)32)26(5)16-7-9-25(4)21(15-8-10-35-13-15)37-23(33)22-28(25,38-22)27(16,6)18(30)11-17(26)24(2,3)34/h8,10,13,16-17,19,21-22,34H,7,9,11-12H2,1-6H3,(H,31,32)

InChI Key

ZIKZPLSIAVHITA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hexose monosaccharide
Cinnamic acid ester
O-glycosyl compound
Anisole
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
Fatty acid ester
Alkyl aryl ether
Benzenoid
Oxane
Monocyclic benzene moiety
Monosaccharide
Fatty acyl
Methyl ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Acetal
Polyol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Primary alcohol
Alcohol
Organic oxide
Carbonyl group
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0035771)
Membrane (HMDB: HMDB0035771)

Biofluid or Excreta

Urine (HMDB: HMDB0035771)

Tissue substructure

Hepatic tissue (HMDB: HMDB0035771)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035771)

Source

Endogenous

Endogenous (HMDB: HMDB0035771)

Plant

Plant (HMDB: HMDB0035771)

Animal

Animal (HMDB: HMDB0035771)

Exogenous

Food

Food (HMDB: HMDB0035771)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035771)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035771)

Cellular process

Cell signaling (HMDB: HMDB0035771)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035771)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035771)

Nutrient

Nutrient (HMDB: HMDB0035771)

Molecular messenger

Signaling molecule (HMDB: HMDB0035771)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035771)

Emulsifier (HMDB: HMDB0035771)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	108 - 110 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.07 g/L	ALOGPS
logP	2.81	ALOGPS
logP	2.35	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	4.1	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	152.87 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	129.1 m³·mol⁻¹	ChemAxon
Polarizability	53.66 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	221.725	31661259
DarkChem	[M-H]-	208.634	31661259
DeepCCS	[M-2H]-	251.15	30932474
DeepCCS	[M+Na]+	226.368	30932474
AllCCS	[M+H]+	218.4	32859911
AllCCS	[M+H-H2O]+	216.9	32859911
AllCCS	[M+NH4]+	219.8	32859911
AllCCS	[M+Na]+	220.2	32859911
AllCCS	[M-H]-	224.4	32859911
AllCCS	[M+Na-2H]-	226.4	32859911
AllCCS	[M+HCOO]-	228.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nomilinic acid	CC(=O)OC(CC(O)=O)C1(C)C(CC(=O)C2(C)C1CCC1(C)C(OC(=O)C3OC213)C1=COC=C1)C(C)(C)O	4629.1	Standard polar	33892256
Nomilinic acid	CC(=O)OC(CC(O)=O)C1(C)C(CC(=O)C2(C)C1CCC1(C)C(OC(=O)C3OC213)C1=COC=C1)C(C)(C)O	3122.4	Standard non polar	33892256
Nomilinic acid	CC(=O)OC(CC(O)=O)C1(C)C(CC(=O)C2(C)C1CCC1(C)C(OC(=O)C3OC213)C1=COC=C1)C(C)(C)O	3941.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Nomilinic acid,1TMS,isomer #1	CC(=O)OC(CC(=O)O[Si](C)(C)C)C1(C)C(C(C)(C)O)CC(=O)C2(C)C1CCC1(C)C(C3=COC=C3)OC(=O)C3OC312	3704.7	Semi standard non polar	33892256
Nomilinic acid,1TMS,isomer #2	CC(=O)OC(CC(=O)O)C1(C)C(C(C)(C)O[Si](C)(C)C)CC(=O)C2(C)C1CCC1(C)C(C3=COC=C3)OC(=O)C3OC312	3753.2	Semi standard non polar	33892256
Nomilinic acid,1TMS,isomer #3	CC(=O)OC(CC(=O)O)C1(C)C(C(C)(C)O)C=C(O[Si](C)(C)C)C2(C)C1CCC1(C)C(C3=COC=C3)OC(=O)C3OC312	3630.5	Semi standard non polar	33892256
Nomilinic acid,2TMS,isomer #1	CC(=O)OC(CC(=O)O[Si](C)(C)C)C1(C)C(C(C)(C)O[Si](C)(C)C)CC(=O)C2(C)C1CCC1(C)C(C3=COC=C3)OC(=O)C3OC312	3683.4	Semi standard non polar	33892256
Nomilinic acid,2TMS,isomer #2	CC(=O)OC(CC(=O)O[Si](C)(C)C)C1(C)C(C(C)(C)O)C=C(O[Si](C)(C)C)C2(C)C1CCC1(C)C(C3=COC=C3)OC(=O)C3OC312	3561.0	Semi standard non polar	33892256
Nomilinic acid,2TMS,isomer #3	CC(=O)OC(CC(=O)O)C1(C)C(C(C)(C)O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2(C)C1CCC1(C)C(C3=COC=C3)OC(=O)C3OC312	3634.8	Semi standard non polar	33892256
Nomilinic acid,3TMS,isomer #1	CC(=O)OC(CC(=O)O[Si](C)(C)C)C1(C)C(C(C)(C)O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2(C)C1CCC1(C)C(C3=COC=C3)OC(=O)C3OC312	3580.4	Semi standard non polar	33892256
Nomilinic acid,3TMS,isomer #1	CC(=O)OC(CC(=O)O[Si](C)(C)C)C1(C)C(C(C)(C)O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2(C)C1CCC1(C)C(C3=COC=C3)OC(=O)C3OC312	3475.0	Standard non polar	33892256
Nomilinic acid,1TBDMS,isomer #1	CC(=O)OC(CC(=O)O[Si](C)(C)C(C)(C)C)C1(C)C(C(C)(C)O)CC(=O)C2(C)C1CCC1(C)C(C3=COC=C3)OC(=O)C3OC312	3934.3	Semi standard non polar	33892256
Nomilinic acid,1TBDMS,isomer #2	CC(=O)OC(CC(=O)O)C1(C)C(C(C)(C)O[Si](C)(C)C(C)(C)C)CC(=O)C2(C)C1CCC1(C)C(C3=COC=C3)OC(=O)C3OC312	3985.5	Semi standard non polar	33892256
Nomilinic acid,1TBDMS,isomer #3	CC(=O)OC(CC(=O)O)C1(C)C(C(C)(C)O)C=C(O[Si](C)(C)C(C)(C)C)C2(C)C1CCC1(C)C(C3=COC=C3)OC(=O)C3OC312	3882.2	Semi standard non polar	33892256
Nomilinic acid,2TBDMS,isomer #1	CC(=O)OC(CC(=O)O[Si](C)(C)C(C)(C)C)C1(C)C(C(C)(C)O[Si](C)(C)C(C)(C)C)CC(=O)C2(C)C1CCC1(C)C(C3=COC=C3)OC(=O)C3OC312	4143.1	Semi standard non polar	33892256
Nomilinic acid,2TBDMS,isomer #2	CC(=O)OC(CC(=O)O[Si](C)(C)C(C)(C)C)C1(C)C(C(C)(C)O)C=C(O[Si](C)(C)C(C)(C)C)C2(C)C1CCC1(C)C(C3=COC=C3)OC(=O)C3OC312	4029.1	Semi standard non polar	33892256
Nomilinic acid,2TBDMS,isomer #3	CC(=O)OC(CC(=O)O)C1(C)C(C(C)(C)O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2(C)C1CCC1(C)C(C3=COC=C3)OC(=O)C3OC312	4109.3	Semi standard non polar	33892256
Nomilinic acid,3TBDMS,isomer #1	CC(=O)OC(CC(=O)O[Si](C)(C)C(C)(C)C)C1(C)C(C(C)(C)O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2(C)C1CCC1(C)C(C3=COC=C3)OC(=O)C3OC312	4237.1	Semi standard non polar	33892256
Nomilinic acid,3TBDMS,isomer #1	CC(=O)OC(CC(=O)O[Si](C)(C)C(C)(C)C)C1(C)C(C(C)(C)O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2(C)C1CCC1(C)C(C3=COC=C3)OC(=O)C3OC312	4063.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Nomilinic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4u-9032830000-862b476fcde6b8956d01	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nomilinic acid GC-MS (2 TMS) - 70eV, Positive	splash10-03k9-9330218000-6ec154612780fa90577e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nomilinic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nomilinic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nomilinic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nomilinic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nomilinic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nomilinic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nomilinic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nomilinic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nomilinic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nomilinic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nomilinic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nomilinic acid GC-MS ("Nomilinic acid,1TMS,#1" 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 - Nomilinic acid 10V, Positive-QTOF	splash10-014j-0000960000-0eb087c08e176db95987	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nomilinic acid 20V, Positive-QTOF	splash10-0601-0000910000-116919b0f42c8e107138	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nomilinic acid 40V, Positive-QTOF	splash10-0532-9221810000-eee3b8111268dce7b207	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nomilinic acid 10V, Negative-QTOF	splash10-0019-1000930000-b0c0f322b1b195d83403	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nomilinic acid 20V, Negative-QTOF	splash10-08mr-2000930000-ddcab9dfbc590a475ad1	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nomilinic acid 40V, Negative-QTOF	splash10-052e-7000900000-e35533eb2549b81d9169	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nomilinic acid 10V, Negative-QTOF	splash10-001i-0000490000-09d77710cee10db2e9fd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nomilinic acid 20V, Negative-QTOF	splash10-0a4i-9000200000-63e58307cadd960ba47a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nomilinic acid 40V, Negative-QTOF	splash10-0a4l-9000200000-33117f5dc78ea87bfde0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nomilinic acid 10V, Positive-QTOF	splash10-001i-0007890000-945ac7c02f7980241cfc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nomilinic acid 20V, Positive-QTOF	splash10-002r-1007920000-264f9c5a1f44fb66af69	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nomilinic acid 40V, Positive-QTOF	splash10-0pbi-5139200000-36ebc0c857164b7fbdff	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB020693

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752960

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Nomilinic acid (HMDB0035771)

MOL for HMDB0035771 (Nomilinic acid)

3D MOL for HMDB0035771 (Nomilinic acid)

3D SDF for HMDB0035771 (Nomilinic acid)

3D-SDF for HMDB0035771 (Nomilinic acid)

PDB for HMDB0035771 (Nomilinic acid)

3D PDB for HMDB0035771 (Nomilinic acid)

SMILES for HMDB0035771 (Nomilinic acid)

INCHI for HMDB0035771 (Nomilinic acid)

Structure for HMDB0035771 (Nomilinic acid)

3D Structure for HMDB0035771 (Nomilinic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra