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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:38:22 UTC

Update Date

2022-03-07 02:52:38 UTC

HMDB ID

HMDB0030678

Secondary Accession Numbers

HMDB30678

Metabolite Identification

Common Name

Linocinnamarin

Description

Linocinnamarin 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. Linocinnamarin has been detected, but not quantified in, several different foods, such as flaxseeds (Linum usitatissimum), red tea, fats and oils, green tea, and arabica coffees (Coffea arabica). This could make linocinnamarin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Linocinnamarin.

Structure

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

HMDB0030678
     RDKit          3D
Linocinnamarin
 44 45  0  0  0  0  0  0  0  0999 V2000
    8.4999    0.5380    0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0924    0.4179    0.4985 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5033   -0.4147   -0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2823   -1.0957   -1.1567 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0559   -0.5284   -0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2435    0.1721    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017    0.1531    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860    0.9529    0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6911    0.9704    0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0249    0.1582    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402    0.2056    0.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2689   -0.4756   -0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0647    0.3349   -1.4969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1429    0.8971   -0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6993    2.0070    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7693    2.6063    0.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0829   -0.0684   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4133    0.2353    1.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079   -1.4921   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1752   -2.2222    0.7681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682   -1.4102    0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9102   -1.0028    1.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207   -0.6313   -0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1329   -0.6424   -0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0334    0.4352   -0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8155   -0.2239    1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6835    1.5363    1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6603   -1.1972   -1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7444    0.8297    0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966    1.5840    1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1870    1.6109    1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7272   -1.1339   -1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7240    1.4228   -1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9906    1.6648    0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1822    2.8178   -0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4035    3.1187    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0525   -0.1747   -0.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0669   -0.4499    1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6102   -1.9787   -1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5950   -2.9153    1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627   -2.4626    0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3224   -1.5970    2.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2541   -1.2767   -1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708   -1.2753   -1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10 23  1  0
 23 24  2  0
 24  7  1  0
 21 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
  8 30  1  0
  9 31  1  0
 12 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
M  END

  Mrv0541 05061305262D          

 24 25  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  9  2  2  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17  8  1  0  0  0  0
 18 12  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22  1  1  0  0  0  0
 22 12  1  0  0  0  0
 23 10  1  0  0  0  0
 23 16  1  0  0  0  0
 24 11  1  0  0  0  0
 24 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030678

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)\C=C\C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H20O8/c1-22-12(18)7-4-9-2-5-10(6-3-9)23-16-15(21)14(20)13(19)11(8-17)24-16/h2-7,11,13-17,19-21H,8H2,1H3/b7-4+

> <INCHI_KEY>
KPYQJVYNSWDFQU-QPJJXVBHSA-N

> <FORMULA>
C16H20O8

> <MOLECULAR_WEIGHT>
340.3252

> <EXACT_MASS>
340.115817616

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
34.11453034981582

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-0.05631976566666638

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196091452687789

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20014177203259

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343686506

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
81.9543

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030678
     RDKit          3D
Linocinnamarin
 44 45  0  0  0  0  0  0  0  0999 V2000
    8.4999    0.5380    0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0924    0.4179    0.4985 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5033   -0.4147   -0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2823   -1.0957   -1.1567 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0559   -0.5284   -0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2435    0.1721    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017    0.1531    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860    0.9529    0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6911    0.9704    0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0249    0.1582    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402    0.2056    0.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2689   -0.4756   -0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0647    0.3349   -1.4969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1429    0.8971   -0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6993    2.0070    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7693    2.6063    0.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0829   -0.0684   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4133    0.2353    1.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079   -1.4921   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1752   -2.2222    0.7681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682   -1.4102    0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9102   -1.0028    1.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207   -0.6313   -0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1329   -0.6424   -0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0334    0.4352   -0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8155   -0.2239    1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6835    1.5363    1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6603   -1.1972   -1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7444    0.8297    0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966    1.5840    1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1870    1.6109    1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7272   -1.1339   -1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7240    1.4228   -1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9906    1.6648    0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1822    2.8178   -0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4035    3.1187    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0525   -0.1747   -0.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0669   -0.4499    1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6102   -1.9787   -1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5950   -2.9153    1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627   -2.4626    0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3224   -1.5970    2.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2541   -1.2767   -1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708   -1.2753   -1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10 23  1  0
 23 24  2  0
 24  7  1  0
 21 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
  8 30  1  0
  9 31  1  0
 12 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  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       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.000  13.860   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2    5    9                                                       
CONECT    3    6    9                                                       
CONECT    4    7    9                                                       
CONECT    5    2   10                                                       
CONECT    6    3   10                                                       
CONECT    7    4   12                                                       
CONECT    8   11   17                                                       
CONECT    9    2    3    4                                                  
CONECT   10    5    6   23                                                  
CONECT   11    8   13   24                                                  
CONECT   12    7   18   22                                                  
CONECT   13   11   14   19                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   23   24                                                  
CONECT   17    8                                                            
CONECT   18   12                                                            
CONECT   19   13                                                            
CONECT   20   14                                                            
CONECT   21   15                                                            
CONECT   22    1   12                                                       
CONECT   23   10   16                                                       
CONECT   24   11   16                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0030678
HETATM    1  C1  UNL     1       8.500   0.538   0.665  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.092   0.418   0.498  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.503  -0.415  -0.429  1.00  0.00           C  
HETATM    4  O2  UNL     1       7.282  -1.096  -1.157  1.00  0.00           O  
HETATM    5  C3  UNL     1       5.056  -0.528  -0.589  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.243   0.172   0.159  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.802   0.153   0.102  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.086   0.953   0.962  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.691   0.970   0.946  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.025   0.158   0.039  1.00  0.00           C  
HETATM   11  O3  UNL     1      -1.340   0.206   0.058  1.00  0.00           O  
HETATM   12  C9  UNL     1      -2.269  -0.476  -0.712  1.00  0.00           C  
HETATM   13  O4  UNL     1      -3.065   0.335  -1.497  1.00  0.00           O  
HETATM   14  C10 UNL     1      -4.143   0.897  -0.872  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.699   2.007   0.054  1.00  0.00           C  
HETATM   16  O5  UNL     1      -4.769   2.606   0.711  1.00  0.00           O  
HETATM   17  C12 UNL     1      -5.083  -0.068  -0.243  1.00  0.00           C  
HETATM   18  O6  UNL     1      -5.413   0.235   1.072  1.00  0.00           O  
HETATM   19  C13 UNL     1      -4.508  -1.492  -0.215  1.00  0.00           C  
HETATM   20  O7  UNL     1      -5.175  -2.222   0.768  1.00  0.00           O  
HETATM   21  C14 UNL     1      -3.068  -1.410   0.172  1.00  0.00           C  
HETATM   22  O8  UNL     1      -2.910  -1.003   1.495  1.00  0.00           O  
HETATM   23  C15 UNL     1       0.721  -0.631  -0.809  1.00  0.00           C  
HETATM   24  C16 UNL     1       2.133  -0.642  -0.787  1.00  0.00           C  
HETATM   25  H1  UNL     1       9.033   0.435  -0.304  1.00  0.00           H  
HETATM   26  H2  UNL     1       8.816  -0.224   1.401  1.00  0.00           H  
HETATM   27  H3  UNL     1       8.683   1.536   1.116  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.660  -1.197  -1.333  1.00  0.00           H  
HETATM   29  H5  UNL     1       4.744   0.830   0.892  1.00  0.00           H  
HETATM   30  H6  UNL     1       2.597   1.584   1.666  1.00  0.00           H  
HETATM   31  H7  UNL     1       0.187   1.611   1.637  1.00  0.00           H  
HETATM   32  H8  UNL     1      -1.727  -1.134  -1.420  1.00  0.00           H  
HETATM   33  H9  UNL     1      -4.724   1.423  -1.692  1.00  0.00           H  
HETATM   34  H10 UNL     1      -2.991   1.665   0.835  1.00  0.00           H  
HETATM   35  H11 UNL     1      -3.182   2.818  -0.501  1.00  0.00           H  
HETATM   36  H12 UNL     1      -4.404   3.119   1.455  1.00  0.00           H  
HETATM   37  H13 UNL     1      -6.052  -0.175  -0.790  1.00  0.00           H  
HETATM   38  H14 UNL     1      -6.067  -0.450   1.365  1.00  0.00           H  
HETATM   39  H15 UNL     1      -4.610  -1.979  -1.188  1.00  0.00           H  
HETATM   40  H16 UNL     1      -4.595  -2.915   1.186  1.00  0.00           H  
HETATM   41  H17 UNL     1      -2.663  -2.463   0.137  1.00  0.00           H  
HETATM   42  H18 UNL     1      -2.322  -1.597   2.019  1.00  0.00           H  
HETATM   43  H19 UNL     1       0.254  -1.277  -1.529  1.00  0.00           H  
HETATM   44  H20 UNL     1       2.671  -1.275  -1.467  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   28
CONECT    6    7   29
CONECT    7    8    8   24
CONECT    8    9   30
CONECT    9   10   10   31
CONECT   10   11   23
CONECT   11   12
CONECT   12   13   21   32
CONECT   13   14
CONECT   14   15   17   33
CONECT   15   16   34   35
CONECT   16   36
CONECT   17   18   19   37
CONECT   18   38
CONECT   19   20   21   39
CONECT   20   40
CONECT   21   22   41
CONECT   22   42
CONECT   23   24   24   43
CONECT   24   44
END

HMDB0030678
     RDKit          3D
Linocinnamarin
 44 45  0  0  0  0  0  0  0  0999 V2000
    8.4999    0.5380    0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0924    0.4179    0.4985 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5033   -0.4147   -0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2823   -1.0957   -1.1567 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0559   -0.5284   -0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2435    0.1721    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017    0.1531    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860    0.9529    0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6911    0.9704    0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0249    0.1582    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402    0.2056    0.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2689   -0.4756   -0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0647    0.3349   -1.4969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1429    0.8971   -0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6993    2.0070    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7693    2.6063    0.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0829   -0.0684   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4133    0.2353    1.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079   -1.4921   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1752   -2.2222    0.7681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682   -1.4102    0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9102   -1.0028    1.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207   -0.6313   -0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1329   -0.6424   -0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0334    0.4352   -0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8155   -0.2239    1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6835    1.5363    1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6603   -1.1972   -1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7444    0.8297    0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966    1.5840    1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1870    1.6109    1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7272   -1.1339   -1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7240    1.4228   -1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9906    1.6648    0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1822    2.8178   -0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4035    3.1187    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0525   -0.1747   -0.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0669   -0.4499    1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6102   -1.9787   -1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5950   -2.9153    1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627   -2.4626    0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3224   -1.5970    2.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2541   -1.2767   -1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708   -1.2753   -1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10 23  1  0
 23 24  2  0
 24  7  1  0
 21 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
  8 30  1  0
  9 31  1  0
 12 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Methyl (2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid	Generator
Methyl trans-p-coumaric acid 4-glucoside	Generator

Chemical Formula

C₁₆H₂₀O₈

Average Molecular Weight

340.3252

Monoisotopic Molecular Weight

340.115817616

IUPAC Name

methyl (2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate

Traditional Name

methyl (2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC(=O)\C=C\C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1

InChI Identifier

InChI=1S/C16H20O8/c1-22-12(18)7-4-9-2-5-10(6-3-9)23-16-15(21)14(20)13(19)11(8-17)24-16/h2-7,11,13-17,19-21H,8H2,1H3/b7-4+

InChI Key

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030678)
Cytoplasm (HMDB: HMDB0030678)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030678)

Source

Endogenous

Endogenous (HMDB: HMDB0030678)

Plant

Plant (HMDB: HMDB0030678)
Coffea (HMDB: HMDB0030678)

Exogenous

Food

Food (HMDB: HMDB0030678)

Herb and spice

Oilseed crop

Flaxseed (FooDB: FOOD00101)

Tea

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0030678)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	167 °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	5.23 g/L	ALOGPS
logP	-0.27	ALOGPS
logP	-0.056	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	81.95 m³·mol⁻¹	ChemAxon
Polarizability	34.11 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	181.173	31661259
DarkChem	[M-H]-	178.228	31661259
DeepCCS	[M+H]+	181.258	30932474
DeepCCS	[M-H]-	178.9	30932474
DeepCCS	[M-2H]-	213.071	30932474
DeepCCS	[M+Na]+	188.297	30932474
AllCCS	[M+H]+	180.6	32859911
AllCCS	[M+H-H2O]+	177.6	32859911
AllCCS	[M+NH4]+	183.3	32859911
AllCCS	[M+Na]+	184.1	32859911
AllCCS	[M-H]-	177.7	32859911
AllCCS	[M+Na-2H]-	177.9	32859911
AllCCS	[M+HCOO]-	178.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Linocinnamarin	COC(=O)\C=C\C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1	4650.1	Standard polar	33892256
Linocinnamarin	COC(=O)\C=C\C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1	3008.7	Standard non polar	33892256
Linocinnamarin	COC(=O)\C=C\C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1	3148.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Linocinnamarin,1TMS,isomer #1	COC(=O)/C=C/C1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C=C1	3068.5	Semi standard non polar	33892256
Linocinnamarin,1TMS,isomer #2	COC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C1	3025.5	Semi standard non polar	33892256
Linocinnamarin,1TMS,isomer #3	COC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C1	3017.9	Semi standard non polar	33892256
Linocinnamarin,1TMS,isomer #4	COC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C1	3023.2	Semi standard non polar	33892256
Linocinnamarin,2TMS,isomer #1	COC(=O)/C=C/C1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C1	3035.8	Semi standard non polar	33892256
Linocinnamarin,2TMS,isomer #2	COC(=O)/C=C/C1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C1	3042.1	Semi standard non polar	33892256
Linocinnamarin,2TMS,isomer #3	COC(=O)/C=C/C1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C1	3026.7	Semi standard non polar	33892256
Linocinnamarin,2TMS,isomer #4	COC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	2995.6	Semi standard non polar	33892256
Linocinnamarin,2TMS,isomer #5	COC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	3002.9	Semi standard non polar	33892256
Linocinnamarin,2TMS,isomer #6	COC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3007.4	Semi standard non polar	33892256
Linocinnamarin,3TMS,isomer #1	COC(=O)/C=C/C1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	3022.6	Semi standard non polar	33892256
Linocinnamarin,3TMS,isomer #2	COC(=O)/C=C/C1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	3028.9	Semi standard non polar	33892256
Linocinnamarin,3TMS,isomer #3	COC(=O)/C=C/C1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3002.6	Semi standard non polar	33892256
Linocinnamarin,3TMS,isomer #4	COC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	2972.7	Semi standard non polar	33892256
Linocinnamarin,4TMS,isomer #1	COC(=O)/C=C/C1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3027.1	Semi standard non polar	33892256
Linocinnamarin,1TBDMS,isomer #1	COC(=O)/C=C/C1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C1	3327.1	Semi standard non polar	33892256
Linocinnamarin,1TBDMS,isomer #2	COC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	3307.0	Semi standard non polar	33892256
Linocinnamarin,1TBDMS,isomer #3	COC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3294.3	Semi standard non polar	33892256
Linocinnamarin,1TBDMS,isomer #4	COC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3308.0	Semi standard non polar	33892256
Linocinnamarin,2TBDMS,isomer #1	COC(=O)/C=C/C1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	3534.0	Semi standard non polar	33892256
Linocinnamarin,2TBDMS,isomer #2	COC(=O)/C=C/C1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3512.4	Semi standard non polar	33892256
Linocinnamarin,2TBDMS,isomer #3	COC(=O)/C=C/C1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3530.2	Semi standard non polar	33892256
Linocinnamarin,2TBDMS,isomer #4	COC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3516.6	Semi standard non polar	33892256
Linocinnamarin,2TBDMS,isomer #5	COC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3523.6	Semi standard non polar	33892256
Linocinnamarin,2TBDMS,isomer #6	COC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	3529.2	Semi standard non polar	33892256
Linocinnamarin,3TBDMS,isomer #1	COC(=O)/C=C/C1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3718.8	Semi standard non polar	33892256
Linocinnamarin,3TBDMS,isomer #2	COC(=O)/C=C/C1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3745.9	Semi standard non polar	33892256
Linocinnamarin,3TBDMS,isomer #3	COC(=O)/C=C/C1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	3712.2	Semi standard non polar	33892256
Linocinnamarin,3TBDMS,isomer #4	COC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	3710.3	Semi standard non polar	33892256
Linocinnamarin,4TBDMS,isomer #1	COC(=O)/C=C/C1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	3928.8	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 - Linocinnamarin GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-9466000000-24f047952f83e0c320c3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linocinnamarin GC-MS (4 TMS) - 70eV, Positive	splash10-03di-1211149000-50cbb93982d75acc9241	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linocinnamarin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linocinnamarin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Linocinnamarin 10V, Positive-QTOF	splash10-06vl-0926000000-9fbe12e5628eff957470	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linocinnamarin 20V, Positive-QTOF	splash10-01ta-0900000000-ab92398aac84cec89fec	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linocinnamarin 40V, Positive-QTOF	splash10-08i1-2900000000-0ba0f7c71adc0a3c7ac3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linocinnamarin 10V, Negative-QTOF	splash10-002r-1719000000-dcfdfc35c2cb13139383	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linocinnamarin 20V, Negative-QTOF	splash10-004j-1901000000-4779457f38dde68dc592	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linocinnamarin 40V, Negative-QTOF	splash10-0002-2900000000-17712327ce04d94ff3b2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linocinnamarin 10V, Positive-QTOF	splash10-002b-0900000000-074c763444f9bc614b17	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linocinnamarin 20V, Positive-QTOF	splash10-0fte-1941000000-b908a7de7cb5337ac6b8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linocinnamarin 40V, Positive-QTOF	splash10-0uxr-1910000000-1f74c426e12abfe26205	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linocinnamarin 10V, Negative-QTOF	splash10-000j-0908000000-015035704d41dace0793	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linocinnamarin 20V, Negative-QTOF	splash10-014i-1911000000-27fd6bbdf678c00aeeac	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linocinnamarin 40V, Negative-QTOF	splash10-014i-0900000000-57f97a068d244624b569	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB002595

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

12311283

PDB ID

Not Available

ChEBI ID

172561

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Linocinnamarin (HMDB0030678)

MOL for HMDB0030678 (Linocinnamarin)

3D MOL for HMDB0030678 (Linocinnamarin)

3D SDF for HMDB0030678 (Linocinnamarin)

3D-SDF for HMDB0030678 (Linocinnamarin)

PDB for HMDB0030678 (Linocinnamarin)

3D PDB for HMDB0030678 (Linocinnamarin)

SMILES for HMDB0030678 (Linocinnamarin)

INCHI for HMDB0030678 (Linocinnamarin)

Structure for HMDB0030678 (Linocinnamarin)

3D Structure for HMDB0030678 (Linocinnamarin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra