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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:28:15 UTC

Update Date

2022-03-07 02:56:46 UTC

HMDB ID

HMDB0040865

Secondary Accession Numbers

HMDB40865

Metabolite Identification

Common Name

Linusitamarin

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 has been detected, but not quantified in, several different foods, such as red tea, teas (Camellia sinensis), robusta coffees (Coffea canephora), arabica coffees (Coffea arabica), and flaxseeds (Linum usitatissimum). This could make linusitamarin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Linusitamarin.

Structure

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


  Mrv0541 05061312122D          

 26 27  0  0  0  0            999 V2000
    3.5724    1.2375    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
    2.1434    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
    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
    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
    0.0000    0.0000    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
    0.7145   -0.4125    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    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   -1.2375    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
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  9  3  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  4  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18  8  1  0  0  0  0
 19 13  2  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23  1  1  0  0  0  0
 23 10  1  0  0  0  0
 24  2  1  0  0  0  0
 24 13  1  0  0  0  0
 25 11  1  0  0  0  0
 25 17  1  0  0  0  0
 26 12  1  0  0  0  0
 26 17  1  0  0  0  0
M  END

HMDB0040865
     RDKit          3D
Linusitamarin
 48 49  0  0  0  0  0  0  0  0999 V2000
    5.2312    4.0073   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5509    2.6678   -0.5366 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5922    1.6368   -0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5373    2.0467    0.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0398    0.3326   -0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065   -0.7375   -0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352   -0.8609   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983   -2.0506    0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242   -2.3649    0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902   -3.5357    1.5034 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9089   -4.5218    1.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745   -1.4916    0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5470   -0.3195   -0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4213    0.5983   -0.4279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7715    0.5038   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536    0.4689   -1.3266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8726    0.1839   -1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1081   -1.2922   -1.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3030   -2.0861   -0.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3196    0.3817    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7092    0.3946    0.3742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7513    1.7286    0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2019    2.7560   -0.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2645    1.6009    0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6572    2.7852    0.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8920   -0.0373   -0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2667    4.0930    0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0677    4.4419    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2111    4.5697   -1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0714    0.1632   -1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8307   -1.6978   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3872   -2.7414    0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754   -5.5042    1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2822   -4.3977    2.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7529   -4.6329    1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277   -1.7594    0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9990   -0.4345    0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5653    0.7642   -1.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1680   -1.5344   -1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8920   -1.4883   -2.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1592   -2.9735   -1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9225   -0.3673    1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0493    0.7688   -0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1072    1.8579    1.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9521    2.5500   -0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297    1.3095    1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5903    3.3682    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226    0.8501   -1.0447 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  1  0
 10 11  1  0
  9 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  2  0
 26  7  1  0
 24 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
  8 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
M  END


  Mrv0541 05061312122D          

 26 27  0  0  0  0            999 V2000
    3.5724    1.2375    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
    2.1434    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
    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
    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
    0.0000    0.0000    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
    0.7145   -0.4125    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    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   -1.2375    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
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  9  3  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  4  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18  8  1  0  0  0  0
 19 13  2  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23  1  1  0  0  0  0
 23 10  1  0  0  0  0
 24  2  1  0  0  0  0
 24 13  1  0  0  0  0
 25 11  1  0  0  0  0
 25 17  1  0  0  0  0
 26 12  1  0  0  0  0
 26 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040865

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O9/c1-23-10-5-9(3-4-13(19)24-2)6-11(7-10)25-17-16(22)15(21)14(20)12(8-18)26-17/h3-7,12,14-18,20-22H,8H2,1-2H3/b4-3-

> <INCHI_KEY>
USFDIQKRDRIDPN-ARJAWSKDSA-N

> <FORMULA>
C17H22O9

> <MOLECULAR_WEIGHT>
370.3512

> <EXACT_MASS>
370.126382302

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
36.668856389357586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
-0.21399103133333305

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.19609064641897

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200139629131213

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923437305696

> <JCHEM_POLAR_SURFACE_AREA>
134.91000000000003

> <JCHEM_REFRACTIVITY>
88.41749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040865
     RDKit          3D
Linusitamarin
 48 49  0  0  0  0  0  0  0  0999 V2000
    5.2312    4.0073   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5509    2.6678   -0.5366 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5922    1.6368   -0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5373    2.0467    0.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0398    0.3326   -0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065   -0.7375   -0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352   -0.8609   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983   -2.0506    0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242   -2.3649    0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902   -3.5357    1.5034 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9089   -4.5218    1.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745   -1.4916    0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5470   -0.3195   -0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4213    0.5983   -0.4279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7715    0.5038   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536    0.4689   -1.3266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8726    0.1839   -1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1081   -1.2922   -1.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3030   -2.0861   -0.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3196    0.3817    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7092    0.3946    0.3742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7513    1.7286    0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2019    2.7560   -0.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2645    1.6009    0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6572    2.7852    0.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8920   -0.0373   -0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2667    4.0930    0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0677    4.4419    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2111    4.5697   -1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0714    0.1632   -1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8307   -1.6978   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3872   -2.7414    0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754   -5.5042    1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2822   -4.3977    2.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7529   -4.6329    1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277   -1.7594    0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9990   -0.4345    0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5653    0.7642   -1.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1680   -1.5344   -1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8920   -1.4883   -2.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1592   -2.9735   -1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9225   -0.3673    1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0493    0.7688   -0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1072    1.8579    1.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9521    2.5500   -0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297    1.3095    1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5903    3.3682    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226    0.8501   -1.0447 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  1  0
 10 11  1  0
  9 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  2  0
 26  7  1  0
 24 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
  8 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  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       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   9.240   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       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000   9.240   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2   24                                                            
CONECT    3    4    9                                                       
CONECT    4    3   13                                                       
CONECT    5    9   10                                                       
CONECT    6    9   11                                                       
CONECT    7   10   11                                                       
CONECT    8   12   18                                                       
CONECT    9    3    5    6                                                  
CONECT   10    5    7   23                                                  
CONECT   11    6    7   25                                                  
CONECT   12    8   14   26                                                  
CONECT   13    4   19   24                                                  
CONECT   14   12   15   20                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   25   26                                                  
CONECT   18    8                                                            
CONECT   19   13                                                            
CONECT   20   14                                                            
CONECT   21   15                                                            
CONECT   22   16                                                            
CONECT   23    1   10                                                       
CONECT   24    2   13                                                       
CONECT   25   11   17                                                       
CONECT   26   12   17                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0040865
HETATM    1  C1  UNL     1       5.231   4.007  -0.212  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.551   2.668  -0.537  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.592   1.637  -0.316  1.00  0.00           C  
HETATM    4  O2  UNL     1       3.537   2.047   0.157  1.00  0.00           O  
HETATM    5  C3  UNL     1       5.040   0.333  -0.687  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.306  -0.737  -0.618  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.935  -0.861  -0.198  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.598  -2.051   0.475  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.324  -2.365   0.841  1.00  0.00           C  
HETATM   10  O3  UNL     1       0.990  -3.536   1.503  1.00  0.00           O  
HETATM   11  C8  UNL     1       1.909  -4.522   1.871  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.274  -1.492   0.552  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.547  -0.320  -0.103  1.00  0.00           C  
HETATM   14  O4  UNL     1      -0.421   0.598  -0.428  1.00  0.00           O  
HETATM   15  C11 UNL     1      -1.772   0.504  -0.163  1.00  0.00           C  
HETATM   16  O5  UNL     1      -2.554   0.469  -1.327  1.00  0.00           O  
HETATM   17  C12 UNL     1      -3.873   0.184  -1.093  1.00  0.00           C  
HETATM   18  C13 UNL     1      -4.108  -1.292  -1.440  1.00  0.00           C  
HETATM   19  O6  UNL     1      -3.303  -2.086  -0.649  1.00  0.00           O  
HETATM   20  C14 UNL     1      -4.320   0.382   0.325  1.00  0.00           C  
HETATM   21  O7  UNL     1      -5.709   0.395   0.374  1.00  0.00           O  
HETATM   22  C15 UNL     1      -3.751   1.729   0.782  1.00  0.00           C  
HETATM   23  O8  UNL     1      -4.202   2.756  -0.047  1.00  0.00           O  
HETATM   24  C16 UNL     1      -2.265   1.601   0.773  1.00  0.00           C  
HETATM   25  O9  UNL     1      -1.657   2.785   0.400  1.00  0.00           O  
HETATM   26  C17 UNL     1       1.892  -0.037  -0.466  1.00  0.00           C  
HETATM   27  H1  UNL     1       4.267   4.093   0.323  1.00  0.00           H  
HETATM   28  H2  UNL     1       6.068   4.442   0.383  1.00  0.00           H  
HETATM   29  H3  UNL     1       5.211   4.570  -1.163  1.00  0.00           H  
HETATM   30  H4  UNL     1       6.071   0.163  -1.063  1.00  0.00           H  
HETATM   31  H5  UNL     1       4.831  -1.698  -0.939  1.00  0.00           H  
HETATM   32  H6  UNL     1       3.387  -2.741   0.709  1.00  0.00           H  
HETATM   33  H7  UNL     1       1.375  -5.504   1.873  1.00  0.00           H  
HETATM   34  H8  UNL     1       2.282  -4.398   2.922  1.00  0.00           H  
HETATM   35  H9  UNL     1       2.753  -4.633   1.164  1.00  0.00           H  
HETATM   36  H10 UNL     1      -0.728  -1.759   0.853  1.00  0.00           H  
HETATM   37  H11 UNL     1      -1.999  -0.434   0.364  1.00  0.00           H  
HETATM   38  H12 UNL     1      -4.565   0.764  -1.736  1.00  0.00           H  
HETATM   39  H13 UNL     1      -5.168  -1.534  -1.188  1.00  0.00           H  
HETATM   40  H14 UNL     1      -3.892  -1.488  -2.510  1.00  0.00           H  
HETATM   41  H15 UNL     1      -3.159  -2.974  -1.094  1.00  0.00           H  
HETATM   42  H16 UNL     1      -3.923  -0.367   1.035  1.00  0.00           H  
HETATM   43  H17 UNL     1      -6.049   0.769  -0.476  1.00  0.00           H  
HETATM   44  H18 UNL     1      -4.107   1.858   1.824  1.00  0.00           H  
HETATM   45  H19 UNL     1      -3.952   2.550  -0.964  1.00  0.00           H  
HETATM   46  H20 UNL     1      -1.930   1.309   1.789  1.00  0.00           H  
HETATM   47  H21 UNL     1      -1.590   3.368   1.189  1.00  0.00           H  
HETATM   48  H22 UNL     1       2.023   0.850  -1.045  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   30
CONECT    6    7   31
CONECT    7    8    8   26
CONECT    8    9   32
CONECT    9   10   12   12
CONECT   10   11
CONECT   11   33   34   35
CONECT   12   13   36
CONECT   13   14   26   26
CONECT   14   15
CONECT   15   16   24   37
CONECT   16   17
CONECT   17   18   20   38
CONECT   18   19   39   40
CONECT   19   41
CONECT   20   21   22   42
CONECT   21   43
CONECT   22   23   24   44
CONECT   23   45
CONECT   24   25   46
CONECT   25   47
CONECT   26   48
END

HMDB0040865
     RDKit          3D
Linusitamarin
 48 49  0  0  0  0  0  0  0  0999 V2000
    5.2312    4.0073   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5509    2.6678   -0.5366 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5922    1.6368   -0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5373    2.0467    0.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0398    0.3326   -0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065   -0.7375   -0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352   -0.8609   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983   -2.0506    0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242   -2.3649    0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902   -3.5357    1.5034 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9089   -4.5218    1.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745   -1.4916    0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5470   -0.3195   -0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4213    0.5983   -0.4279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7715    0.5038   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536    0.4689   -1.3266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8726    0.1839   -1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1081   -1.2922   -1.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3030   -2.0861   -0.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3196    0.3817    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7092    0.3946    0.3742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7513    1.7286    0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2019    2.7560   -0.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2645    1.6009    0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6572    2.7852    0.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8920   -0.0373   -0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2667    4.0930    0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0677    4.4419    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2111    4.5697   -1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0714    0.1632   -1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8307   -1.6978   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3872   -2.7414    0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754   -5.5042    1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2822   -4.3977    2.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7529   -4.6329    1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277   -1.7594    0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9990   -0.4345    0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5653    0.7642   -1.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1680   -1.5344   -1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8920   -1.4883   -2.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1592   -2.9735   -1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9225   -0.3673    1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0493    0.7688   -0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1072    1.8579    1.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9521    2.5500   -0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297    1.3095    1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5903    3.3682    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226    0.8501   -1.0447 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  1  0
 10 11  1  0
  9 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  2  0
 26  7  1  0
 24 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
  8 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Methyl (2Z)-3-(3-methoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid	HMDB

Chemical Formula

C₁₇H₂₂O₉

Average Molecular Weight

370.3512

Monoisotopic Molecular Weight

370.126382302

IUPAC Name

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

Traditional Name

methyl (2Z)-3-(3-methoxy-5-{[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(OC)=CC(OC2OC(CO)C(O)C(O)C2O)=C1

InChI Identifier

InChI=1S/C17H22O9/c1-23-10-5-9(3-4-13(19)24-2)6-11(7-10)25-17-16(22)15(21)14(20)12(8-18)26-17/h3-7,12,14-18,20-22H,8H2,1-2H3/b4-3-

InChI Key

USFDIQKRDRIDPN-ARJAWSKDSA-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: HMDB0040865)
Cytoplasm (HMDB: HMDB0040865)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040865)

Source

Exogenous

Food

Food (HMDB: HMDB0040865)

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)

Endogenous

Plant

Plant (HMDB: HMDB0040865)
Coffea (HMDB: HMDB0040865)

Not Available

Nutrient (HMDB: HMDB0040865)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.86 g/L	ALOGPS
logP	-0.07	ALOGPS
logP	-0.21	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	134.91 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	88.42 m³·mol⁻¹	ChemAxon
Polarizability	36.67 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]+	189.539	31661259
DarkChem	[M-H]-	185.889	31661259
DeepCCS	[M+H]+	189.543	30932474
DeepCCS	[M-H]-	187.124	30932474
DeepCCS	[M-2H]-	221.478	30932474
DeepCCS	[M+Na]+	197.217	30932474
AllCCS	[M+H]+	187.8	32859911
AllCCS	[M+H-H2O]+	185.1	32859911
AllCCS	[M+NH4]+	190.4	32859911
AllCCS	[M+Na]+	191.1	32859911
AllCCS	[M-H]-	184.0	32859911
AllCCS	[M+Na-2H]-	184.4	32859911
AllCCS	[M+HCOO]-	184.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Linusitamarin	COC(=O)\C=C/C1=CC(OC)=CC(OC2OC(CO)C(O)C(O)C2O)=C1	4765.5	Standard polar	33892256
Linusitamarin	COC(=O)\C=C/C1=CC(OC)=CC(OC2OC(CO)C(O)C(O)C2O)=C1	3132.2	Standard non polar	33892256
Linusitamarin	COC(=O)\C=C/C1=CC(OC)=CC(OC2OC(CO)C(O)C(O)C2O)=C1	3317.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Linusitamarin,1TMS,isomer #1	COC(=O)/C=C\C1=CC(OC)=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C1	3218.4	Semi standard non polar	33892256
Linusitamarin,1TMS,isomer #2	COC(=O)/C=C\C1=CC(OC)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1	3188.6	Semi standard non polar	33892256
Linusitamarin,1TMS,isomer #3	COC(=O)/C=C\C1=CC(OC)=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1	3184.7	Semi standard non polar	33892256
Linusitamarin,1TMS,isomer #4	COC(=O)/C=C\C1=CC(OC)=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1	3192.6	Semi standard non polar	33892256
Linusitamarin,2TMS,isomer #1	COC(=O)/C=C\C1=CC(OC)=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1	3153.3	Semi standard non polar	33892256
Linusitamarin,2TMS,isomer #2	COC(=O)/C=C\C1=CC(OC)=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1	3155.2	Semi standard non polar	33892256
Linusitamarin,2TMS,isomer #3	COC(=O)/C=C\C1=CC(OC)=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1	3153.1	Semi standard non polar	33892256
Linusitamarin,2TMS,isomer #4	COC(=O)/C=C\C1=CC(OC)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	3128.1	Semi standard non polar	33892256
Linusitamarin,2TMS,isomer #5	COC(=O)/C=C\C1=CC(OC)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	3134.7	Semi standard non polar	33892256
Linusitamarin,2TMS,isomer #6	COC(=O)/C=C\C1=CC(OC)=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3141.4	Semi standard non polar	33892256
Linusitamarin,3TMS,isomer #1	COC(=O)/C=C\C1=CC(OC)=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	3125.0	Semi standard non polar	33892256
Linusitamarin,3TMS,isomer #2	COC(=O)/C=C\C1=CC(OC)=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	3145.1	Semi standard non polar	33892256
Linusitamarin,3TMS,isomer #3	COC(=O)/C=C\C1=CC(OC)=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3118.7	Semi standard non polar	33892256
Linusitamarin,3TMS,isomer #4	COC(=O)/C=C\C1=CC(OC)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3095.3	Semi standard non polar	33892256
Linusitamarin,4TMS,isomer #1	COC(=O)/C=C\C1=CC(OC)=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3129.8	Semi standard non polar	33892256
Linusitamarin,1TBDMS,isomer #1	COC(=O)/C=C\C1=CC(OC)=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1	3459.4	Semi standard non polar	33892256
Linusitamarin,1TBDMS,isomer #2	COC(=O)/C=C\C1=CC(OC)=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	3456.0	Semi standard non polar	33892256
Linusitamarin,1TBDMS,isomer #3	COC(=O)/C=C\C1=CC(OC)=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3445.9	Semi standard non polar	33892256
Linusitamarin,1TBDMS,isomer #4	COC(=O)/C=C\C1=CC(OC)=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3462.7	Semi standard non polar	33892256
Linusitamarin,2TBDMS,isomer #1	COC(=O)/C=C\C1=CC(OC)=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	3644.5	Semi standard non polar	33892256
Linusitamarin,2TBDMS,isomer #2	COC(=O)/C=C\C1=CC(OC)=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3635.3	Semi standard non polar	33892256
Linusitamarin,2TBDMS,isomer #3	COC(=O)/C=C\C1=CC(OC)=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3647.0	Semi standard non polar	33892256
Linusitamarin,2TBDMS,isomer #4	COC(=O)/C=C\C1=CC(OC)=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3636.5	Semi standard non polar	33892256
Linusitamarin,2TBDMS,isomer #5	COC(=O)/C=C\C1=CC(OC)=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3644.9	Semi standard non polar	33892256
Linusitamarin,2TBDMS,isomer #6	COC(=O)/C=C\C1=CC(OC)=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3651.5	Semi standard non polar	33892256
Linusitamarin,3TBDMS,isomer #1	COC(=O)/C=C\C1=CC(OC)=CC(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)=C1	3828.2	Semi standard non polar	33892256
Linusitamarin,3TBDMS,isomer #2	COC(=O)/C=C\C1=CC(OC)=CC(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)=C1	3860.6	Semi standard non polar	33892256
Linusitamarin,3TBDMS,isomer #3	COC(=O)/C=C\C1=CC(OC)=CC(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)=C1	3822.9	Semi standard non polar	33892256
Linusitamarin,3TBDMS,isomer #4	COC(=O)/C=C\C1=CC(OC)=CC(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)=C1	3826.9	Semi standard non polar	33892256
Linusitamarin,4TBDMS,isomer #1	COC(=O)/C=C\C1=CC(OC)=CC(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)=C1	4028.7	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 - Linusitamarin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pi9-9358000000-e496391791974e4a2fb8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linusitamarin GC-MS (4 TMS) - 70eV, Positive	splash10-0006-1121139000-251996dd83518ee70359	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linusitamarin 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 - Linusitamarin 10V, Positive-QTOF	splash10-0abi-0559000000-fb021afd3126b8a2a2ae	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linusitamarin 20V, Positive-QTOF	splash10-0a6u-0940000000-fafae974f08ab021569f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linusitamarin 40V, Positive-QTOF	splash10-052v-1910000000-a186ba02bdf14065c676	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linusitamarin 10V, Negative-QTOF	splash10-066r-0349000000-c60d0ef5ef4eb6b308c4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linusitamarin 20V, Negative-QTOF	splash10-0a6u-1964000000-a3214dedf0d59cba2ab6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linusitamarin 40V, Negative-QTOF	splash10-056u-2920000000-6656240904ba322e84ad	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linusitamarin 10V, Positive-QTOF	splash10-0570-0945000000-895aebd8867aef7238f5	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linusitamarin 20V, Positive-QTOF	splash10-004i-0922000000-ddff3e6cc88deee44890	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linusitamarin 40V, Positive-QTOF	splash10-0ab9-2591000000-f6fce1a6673e3ffef670	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linusitamarin 10V, Negative-QTOF	splash10-0171-0529000000-c98ff2b1aaa264f059a3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linusitamarin 20V, Negative-QTOF	splash10-0002-1920000000-1f2ecd4df9d555c0e89b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linusitamarin 40V, Negative-QTOF	splash10-0005-0900000000-7ba212becca6849ec3c1	2021-09-25	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

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

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

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

Showing metabocard for Linusitamarin (HMDB0040865)

MOL for HMDB0040865 (Linusitamarin)

3D MOL for HMDB0040865 (Linusitamarin)

3D SDF for HMDB0040865 (Linusitamarin)

3D-SDF for HMDB0040865 (Linusitamarin)

PDB for HMDB0040865 (Linusitamarin)

3D PDB for HMDB0040865 (Linusitamarin)

SMILES for HMDB0040865 (Linusitamarin)

INCHI for HMDB0040865 (Linusitamarin)

Structure for HMDB0040865 (Linusitamarin)

3D Structure for HMDB0040865 (Linusitamarin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra