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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:04:19 UTC

Update Date

2022-03-07 02:56:15 UTC

HMDB ID

HMDB0039570

Secondary Accession Numbers

HMDB39570

Metabolite Identification

Common Name

Methylsyringin

Description

Methylsyringin 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. Methylsyringin has been detected, but not quantified in, fruits. This could make methylsyringin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Methylsyringin.

Structure

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


  Mrv0541 05061311152D          

 27 28  0  0  0  0            999 V2000
   -3.5724    4.5375    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
   -2.8579    2.4750    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
   -0.7145    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
    0.0000    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
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -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
   -0.7145    2.0625    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
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -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
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    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
   -2.1434    2.0625    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
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  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 11  2  0  0  0  0
 17 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19  9  1  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  6  1  0  0  0  0
 24  2  1  0  0  0  0
 24 11  1  0  0  0  0
 25  3  1  0  0  0  0
 25 12  1  0  0  0  0
 26 13  1  0  0  0  0
 26 18  1  0  0  0  0
 27 17  1  0  0  0  0
 27 18  1  0  0  0  0
M  END

HMDB0039570
     RDKit          3D
Methylsyringin
 53 54  0  0  0  0  0  0  0  0999 V2000
    5.0071   -0.8947    0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297   -1.8713   -0.0611 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3801   -1.5211   -1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8815   -0.6096   -2.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7857    0.0491   -2.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989    0.0620   -1.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    1.2981   -1.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9170    1.4397   -0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2742    2.6623   -0.2900 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879    3.7693   -0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3835    0.3727    0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7274    0.5365    1.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0670    0.3726    0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6455   -0.6180    1.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9636   -0.8687    1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1725   -1.9497    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6282   -3.1683    0.4077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7624    0.3240    0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9377    0.3981   -0.7566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1807    1.6284    1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4017    1.8807    2.4403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359    1.7178    0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1023    2.5032    1.6940 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0010   -0.8417    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952   -1.9307    0.8400 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454   -3.1775    0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350   -0.9609   -0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1188   -0.7646    1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5463    0.0381    0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6179   -1.2597    1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172   -2.4943   -1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4383   -1.0964   -0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6017   -0.4501   -3.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716    0.7228   -3.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4448    2.1630   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1188    4.6290   -0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8156    3.9531   -0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8722    3.6032   -2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9668    0.0974   -0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4271   -1.2674    1.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8236   -1.6446   -0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2912   -2.0715   -0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9787   -3.3184    1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8124    0.2773    1.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6976    1.0189   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7266    2.4451    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3322    2.8527    2.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6094    2.2743   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2326    2.1592    1.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100   -3.4722   -0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1672   -3.0544    1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5847   -3.9857    1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5336   -1.9574   -0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27  6  1  0
 22 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
 10 36  1  0
 10 37  1  0
 10 38  1  0
 13 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 26 50  1  0
 26 51  1  0
 26 52  1  0
 27 53  1  0
M  END


  Mrv0541 05061311152D          

 27 28  0  0  0  0            999 V2000
   -3.5724    4.5375    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
   -2.8579    2.4750    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
   -0.7145    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
    0.0000    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
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -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
   -0.7145    2.0625    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
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -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
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    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
   -2.1434    2.0625    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
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  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 11  2  0  0  0  0
 17 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19  9  1  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  6  1  0  0  0  0
 24  2  1  0  0  0  0
 24 11  1  0  0  0  0
 25  3  1  0  0  0  0
 25 12  1  0  0  0  0
 26 13  1  0  0  0  0
 26 18  1  0  0  0  0
 27 17  1  0  0  0  0
 27 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039570

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H26O9/c1-23-6-4-5-10-7-11(24-2)17(12(8-10)25-3)27-18-16(22)15(21)14(20)13(9-19)26-18/h4-5,7-8,13-16,18-22H,6,9H2,1-3H3/b5-4-

> <INCHI_KEY>
KDZYNPVXUQIVAO-PLNGDYQASA-N

> <FORMULA>
C18H26O9

> <MOLECULAR_WEIGHT>
386.3936

> <EXACT_MASS>
386.15768243

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
39.43460891507832

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2,6-dimethoxy-4-[(1Z)-3-methoxyprop-1-en-1-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
-0.42803772066666607

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.195995667730966

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.199887077244753

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092366207709

> <JCHEM_POLAR_SURFACE_AREA>
127.07000000000002

> <JCHEM_REFRACTIVITY>
94.9954

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2,6-dimethoxy-4-[(1Z)-3-methoxyprop-1-en-1-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039570
     RDKit          3D
Methylsyringin
 53 54  0  0  0  0  0  0  0  0999 V2000
    5.0071   -0.8947    0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297   -1.8713   -0.0611 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3801   -1.5211   -1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8815   -0.6096   -2.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7857    0.0491   -2.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989    0.0620   -1.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    1.2981   -1.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9170    1.4397   -0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2742    2.6623   -0.2900 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879    3.7693   -0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3835    0.3727    0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7274    0.5365    1.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0670    0.3726    0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6455   -0.6180    1.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9636   -0.8687    1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1725   -1.9497    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6282   -3.1683    0.4077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7624    0.3240    0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9377    0.3981   -0.7566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1807    1.6284    1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4017    1.8807    2.4403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359    1.7178    0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1023    2.5032    1.6940 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0010   -0.8417    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952   -1.9307    0.8400 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454   -3.1775    0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350   -0.9609   -0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1188   -0.7646    1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5463    0.0381    0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6179   -1.2597    1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172   -2.4943   -1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4383   -1.0964   -0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6017   -0.4501   -3.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716    0.7228   -3.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4448    2.1630   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1188    4.6290   -0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8156    3.9531   -0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8722    3.6032   -2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9668    0.0974   -0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4271   -1.2674    1.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8236   -1.6446   -0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2912   -2.0715   -0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9787   -3.3184    1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8124    0.2773    1.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6976    1.0189   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7266    2.4451    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3322    2.8527    2.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6094    2.2743   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2326    2.1592    1.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100   -3.4722   -0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1672   -3.0544    1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5847   -3.9857    1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5336   -1.9574   -0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27  6  1  0
 22 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
 10 36  1  0
 10 37  1  0
 10 38  1  0
 13 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 26 50  1  0
 26 51  1  0
 26 52  1  0
 27 53  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   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335   4.620   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      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.001  -2.310   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      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4    5    6                                                       
CONECT    5    4   10                                                       
CONECT    6    4   23                                                       
CONECT    7   10   11                                                       
CONECT    8   10   12                                                       
CONECT    9   13   19                                                       
CONECT   10    5    7    8                                                  
CONECT   11    7   17   24                                                  
CONECT   12    8   17   25                                                  
CONECT   13    9   14   26                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   18   22                                                  
CONECT   17   11   12   27                                                  
CONECT   18   16   26   27                                                  
CONECT   19    9                                                            
CONECT   20   14                                                            
CONECT   21   15                                                            
CONECT   22   16                                                            
CONECT   23    1    6                                                       
CONECT   24    2   11                                                       
CONECT   25    3   12                                                       
CONECT   26   13   18                                                       
CONECT   27   17   18                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0039570
HETATM    1  C1  UNL     1       5.007  -0.895   0.910  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.830  -1.871  -0.061  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.380  -1.521  -1.224  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.882  -0.610  -2.211  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.786   0.049  -2.248  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.699   0.062  -1.324  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.042   1.298  -1.195  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.917   1.440  -0.415  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.274   2.662  -0.290  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.788   3.769  -0.975  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.383   0.373   0.275  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.727   0.537   1.039  1.00  0.00           O  
HETATM   13  C10 UNL     1      -2.067   0.373   0.565  1.00  0.00           C  
HETATM   14  O4  UNL     1      -2.646  -0.618   1.322  1.00  0.00           O  
HETATM   15  C11 UNL     1      -3.964  -0.869   1.043  1.00  0.00           C  
HETATM   16  C12 UNL     1      -4.172  -1.950   0.006  1.00  0.00           C  
HETATM   17  O5  UNL     1      -3.628  -3.168   0.408  1.00  0.00           O  
HETATM   18  C13 UNL     1      -4.762   0.324   0.639  1.00  0.00           C  
HETATM   19  O6  UNL     1      -4.938   0.398  -0.757  1.00  0.00           O  
HETATM   20  C14 UNL     1      -4.181   1.628   1.085  1.00  0.00           C  
HETATM   21  O7  UNL     1      -4.402   1.881   2.440  1.00  0.00           O  
HETATM   22  C15 UNL     1      -2.736   1.718   0.712  1.00  0.00           C  
HETATM   23  O8  UNL     1      -2.102   2.503   1.694  1.00  0.00           O  
HETATM   24  C16 UNL     1       1.001  -0.842   0.165  1.00  0.00           C  
HETATM   25  O9  UNL     1       0.495  -1.931   0.840  1.00  0.00           O  
HETATM   26  C17 UNL     1       1.145  -3.178   0.716  1.00  0.00           C  
HETATM   27  C18 UNL     1       2.135  -0.961  -0.628  1.00  0.00           C  
HETATM   28  H1  UNL     1       6.119  -0.765   1.085  1.00  0.00           H  
HETATM   29  H2  UNL     1       4.546   0.038   0.613  1.00  0.00           H  
HETATM   30  H3  UNL     1       4.618  -1.260   1.887  1.00  0.00           H  
HETATM   31  H4  UNL     1       5.717  -2.494  -1.797  1.00  0.00           H  
HETATM   32  H5  UNL     1       6.438  -1.096  -0.913  1.00  0.00           H  
HETATM   33  H6  UNL     1       5.602  -0.450  -3.127  1.00  0.00           H  
HETATM   34  H7  UNL     1       3.672   0.723  -3.173  1.00  0.00           H  
HETATM   35  H8  UNL     1       2.445   2.163  -1.733  1.00  0.00           H  
HETATM   36  H9  UNL     1       0.119   4.629  -0.768  1.00  0.00           H  
HETATM   37  H10 UNL     1       1.816   3.953  -0.596  1.00  0.00           H  
HETATM   38  H11 UNL     1       0.872   3.603  -2.075  1.00  0.00           H  
HETATM   39  H12 UNL     1      -1.967   0.097  -0.510  1.00  0.00           H  
HETATM   40  H13 UNL     1      -4.427  -1.267   1.992  1.00  0.00           H  
HETATM   41  H14 UNL     1      -3.824  -1.645  -0.997  1.00  0.00           H  
HETATM   42  H15 UNL     1      -5.291  -2.072  -0.083  1.00  0.00           H  
HETATM   43  H16 UNL     1      -3.979  -3.318   1.340  1.00  0.00           H  
HETATM   44  H17 UNL     1      -5.812   0.277   1.051  1.00  0.00           H  
HETATM   45  H18 UNL     1      -5.698   1.019  -0.910  1.00  0.00           H  
HETATM   46  H19 UNL     1      -4.727   2.445   0.534  1.00  0.00           H  
HETATM   47  H20 UNL     1      -4.332   2.853   2.626  1.00  0.00           H  
HETATM   48  H21 UNL     1      -2.609   2.274  -0.245  1.00  0.00           H  
HETATM   49  H22 UNL     1      -1.233   2.159   1.956  1.00  0.00           H  
HETATM   50  H23 UNL     1       1.210  -3.472  -0.359  1.00  0.00           H  
HETATM   51  H24 UNL     1       2.167  -3.054   1.156  1.00  0.00           H  
HETATM   52  H25 UNL     1       0.585  -3.986   1.236  1.00  0.00           H  
HETATM   53  H26 UNL     1       2.534  -1.957  -0.719  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4   31   32
CONECT    4    5    5   33
CONECT    5    6   34
CONECT    6    7    7   27
CONECT    7    8   35
CONECT    8    9   11   11
CONECT    9   10
CONECT   10   36   37   38
CONECT   11   12   24
CONECT   12   13
CONECT   13   14   22   39
CONECT   14   15
CONECT   15   16   18   40
CONECT   16   17   41   42
CONECT   17   43
CONECT   18   19   20   44
CONECT   19   45
CONECT   20   21   22   46
CONECT   21   47
CONECT   22   23   48
CONECT   23   49
CONECT   24   25   27   27
CONECT   25   26
CONECT   26   50   51   52
CONECT   27   53
END

HMDB0039570
     RDKit          3D
Methylsyringin
 53 54  0  0  0  0  0  0  0  0999 V2000
    5.0071   -0.8947    0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297   -1.8713   -0.0611 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3801   -1.5211   -1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8815   -0.6096   -2.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7857    0.0491   -2.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989    0.0620   -1.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    1.2981   -1.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9170    1.4397   -0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2742    2.6623   -0.2900 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879    3.7693   -0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3835    0.3727    0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7274    0.5365    1.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0670    0.3726    0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6455   -0.6180    1.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9636   -0.8687    1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1725   -1.9497    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6282   -3.1683    0.4077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7624    0.3240    0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9377    0.3981   -0.7566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1807    1.6284    1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4017    1.8807    2.4403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359    1.7178    0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1023    2.5032    1.6940 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0010   -0.8417    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952   -1.9307    0.8400 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454   -3.1775    0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350   -0.9609   -0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1188   -0.7646    1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5463    0.0381    0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6179   -1.2597    1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172   -2.4943   -1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4383   -1.0964   -0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6017   -0.4501   -3.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716    0.7228   -3.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4448    2.1630   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1188    4.6290   -0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8156    3.9531   -0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8722    3.6032   -2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9668    0.0974   -0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4271   -1.2674    1.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8236   -1.6446   -0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2912   -2.0715   -0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9787   -3.3184    1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8124    0.2773    1.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6976    1.0189   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7266    2.4451    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3322    2.8527    2.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6094    2.2743   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2326    2.1592    1.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100   -3.4722   -0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1672   -3.0544    1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5847   -3.9857    1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5336   -1.9574   -0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27  6  1  0
 22 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
 10 36  1  0
 10 37  1  0
 10 38  1  0
 13 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 26 50  1  0
 26 51  1  0
 26 52  1  0
 27 53  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Syringin methyl ether	HMDB

Chemical Formula

C₁₈H₂₆O₉

Average Molecular Weight

386.3936

Monoisotopic Molecular Weight

386.15768243

IUPAC Name

2-{2,6-dimethoxy-4-[(1Z)-3-methoxyprop-1-en-1-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{2,6-dimethoxy-4-[(1Z)-3-methoxyprop-1-en-1-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

139742-20-4

SMILES

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

InChI Identifier

InChI=1S/C18H26O9/c1-23-6-4-5-10-7-11(24-2)17(12(8-10)25-3)27-18-16(22)15(21)14(20)13(9-19)26-18/h4-5,7-8,13-16,18-22H,6,9H2,1-3H3/b5-4-

InChI Key

KDZYNPVXUQIVAO-PLNGDYQASA-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
Hexose monosaccharide
O-glycosyl compound
M-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Oxane
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Polyol
Ether
Alcohol
Primary alcohol
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: HMDB0039570)
Cytoplasm (HMDB: HMDB0039570)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039570)

Source

Exogenous

Food

Food (HMDB: HMDB0039570)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0039570)

Not Available

Nutrient (HMDB: HMDB0039570)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	193 - 195 °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	2.83 g/L	ALOGPS
logP	0.25	ALOGPS
logP	-0.43	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	127.07 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	95 m³·mol⁻¹	ChemAxon
Polarizability	39.43 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	192.352	31661259
DarkChem	[M-H]-	188.954	31661259
DeepCCS	[M+H]+	192.929	30932474
DeepCCS	[M-H]-	190.096	30932474
DeepCCS	[M-2H]-	225.204	30932474
DeepCCS	[M+Na]+	201.494	30932474
AllCCS	[M+H]+	193.1	32859911
AllCCS	[M+H-H2O]+	190.5	32859911
AllCCS	[M+NH4]+	195.5	32859911
AllCCS	[M+Na]+	196.2	32859911
AllCCS	[M-H]-	189.2	32859911
AllCCS	[M+Na-2H]-	189.9	32859911
AllCCS	[M+HCOO]-	190.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methylsyringin	COC\C=C/C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1	4140.1	Standard polar	33892256
Methylsyringin	COC\C=C/C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1	3091.5	Standard non polar	33892256
Methylsyringin	COC\C=C/C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1	3208.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methylsyringin,1TMS,isomer #1	COC/C=C\C1=CC(OC)=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(OC)=C1	3115.7	Semi standard non polar	33892256
Methylsyringin,1TMS,isomer #2	COC/C=C\C1=CC(OC)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(OC)=C1	3095.0	Semi standard non polar	33892256
Methylsyringin,1TMS,isomer #3	COC/C=C\C1=CC(OC)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(OC)=C1	3101.5	Semi standard non polar	33892256
Methylsyringin,1TMS,isomer #4	COC/C=C\C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(OC)=C1	3102.5	Semi standard non polar	33892256
Methylsyringin,2TMS,isomer #1	COC/C=C\C1=CC(OC)=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(OC)=C1	3066.9	Semi standard non polar	33892256
Methylsyringin,2TMS,isomer #2	COC/C=C\C1=CC(OC)=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(OC)=C1	3057.4	Semi standard non polar	33892256
Methylsyringin,2TMS,isomer #3	COC/C=C\C1=CC(OC)=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(OC)=C1	3074.4	Semi standard non polar	33892256
Methylsyringin,2TMS,isomer #4	COC/C=C\C1=CC(OC)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(OC)=C1	3048.5	Semi standard non polar	33892256
Methylsyringin,2TMS,isomer #5	COC/C=C\C1=CC(OC)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(OC)=C1	3066.7	Semi standard non polar	33892256
Methylsyringin,2TMS,isomer #6	COC/C=C\C1=CC(OC)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC)=C1	3056.6	Semi standard non polar	33892256
Methylsyringin,3TMS,isomer #1	COC/C=C\C1=CC(OC)=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(OC)=C1	3040.0	Semi standard non polar	33892256
Methylsyringin,3TMS,isomer #2	COC/C=C\C1=CC(OC)=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(OC)=C1	3066.9	Semi standard non polar	33892256
Methylsyringin,3TMS,isomer #3	COC/C=C\C1=CC(OC)=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC)=C1	3034.0	Semi standard non polar	33892256
Methylsyringin,3TMS,isomer #4	COC/C=C\C1=CC(OC)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC)=C1	3020.2	Semi standard non polar	33892256
Methylsyringin,4TMS,isomer #1	COC/C=C\C1=CC(OC)=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(OC)=C1	3057.0	Semi standard non polar	33892256
Methylsyringin,1TBDMS,isomer #1	COC/C=C\C1=CC(OC)=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(OC)=C1	3358.3	Semi standard non polar	33892256
Methylsyringin,1TBDMS,isomer #2	COC/C=C\C1=CC(OC)=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(OC)=C1	3367.8	Semi standard non polar	33892256
Methylsyringin,1TBDMS,isomer #3	COC/C=C\C1=CC(OC)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(OC)=C1	3369.6	Semi standard non polar	33892256
Methylsyringin,1TBDMS,isomer #4	COC/C=C\C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(OC)=C1	3378.9	Semi standard non polar	33892256
Methylsyringin,2TBDMS,isomer #1	COC/C=C\C1=CC(OC)=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(OC)=C1	3556.1	Semi standard non polar	33892256
Methylsyringin,2TBDMS,isomer #2	COC/C=C\C1=CC(OC)=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(OC)=C1	3549.3	Semi standard non polar	33892256
Methylsyringin,2TBDMS,isomer #3	COC/C=C\C1=CC(OC)=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(OC)=C1	3556.6	Semi standard non polar	33892256
Methylsyringin,2TBDMS,isomer #4	COC/C=C\C1=CC(OC)=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(OC)=C1	3558.1	Semi standard non polar	33892256
Methylsyringin,2TBDMS,isomer #5	COC/C=C\C1=CC(OC)=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(OC)=C1	3562.8	Semi standard non polar	33892256
Methylsyringin,2TBDMS,isomer #6	COC/C=C\C1=CC(OC)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(OC)=C1	3570.4	Semi standard non polar	33892256
Methylsyringin,3TBDMS,isomer #1	COC/C=C\C1=CC(OC)=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(OC)=C1	3759.7	Semi standard non polar	33892256
Methylsyringin,3TBDMS,isomer #2	COC/C=C\C1=CC(OC)=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(OC)=C1	3787.8	Semi standard non polar	33892256
Methylsyringin,3TBDMS,isomer #3	COC/C=C\C1=CC(OC)=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(OC)=C1	3751.9	Semi standard non polar	33892256
Methylsyringin,3TBDMS,isomer #4	COC/C=C\C1=CC(OC)=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(OC)=C1	3738.5	Semi standard non polar	33892256
Methylsyringin,4TBDMS,isomer #1	COC/C=C\C1=CC(OC)=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(OC)=C1	3951.0	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 - Methylsyringin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aor-9348000000-ec280ab2c1934e4c02f5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methylsyringin GC-MS (4 TMS) - 70eV, Positive	splash10-0c00-2121129000-b2a407b609162b1a4867	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methylsyringin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methylsyringin 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 - Methylsyringin 10V, Positive-QTOF	splash10-0570-0389000000-9dd4f6bf18ed3e6cdd99	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylsyringin 20V, Positive-QTOF	splash10-004l-1891000000-76021527c68a6c2d6fbc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylsyringin 40V, Positive-QTOF	splash10-0a6u-3960000000-88ba438acb7ec2c556f6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylsyringin 10V, Negative-QTOF	splash10-0079-2369000000-ad362bbc038e2f780a8d	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylsyringin 20V, Negative-QTOF	splash10-05fr-1892000000-d8bde3e8e35e16891de9	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylsyringin 40V, Negative-QTOF	splash10-0a4l-5960000000-2be5a2723c2c74684693	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylsyringin 10V, Positive-QTOF	splash10-004i-0690000000-aade060e23128ce94789	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylsyringin 20V, Positive-QTOF	splash10-0006-0911000000-59f7b641fd9e8d6940eb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylsyringin 40V, Positive-QTOF	splash10-03ds-6967000000-abc4a84beb1863ebba3f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylsyringin 10V, Negative-QTOF	splash10-000i-0009000000-0c9490d8260e553ad1ee	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylsyringin 20V, Negative-QTOF	splash10-0553-0219000000-5b535733f3caf7d8b3c4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylsyringin 40V, Negative-QTOF	splash10-0a6u-5942000000-deb9865ef0e1852d74b8	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹³C 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

FDB019191

KNApSAcK ID

C00057875

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

131752679

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 Methylsyringin (HMDB0039570)

MOL for HMDB0039570 (Methylsyringin)

3D MOL for HMDB0039570 (Methylsyringin)

3D SDF for HMDB0039570 (Methylsyringin)

3D-SDF for HMDB0039570 (Methylsyringin)

PDB for HMDB0039570 (Methylsyringin)

3D PDB for HMDB0039570 (Methylsyringin)

SMILES for HMDB0039570 (Methylsyringin)

INCHI for HMDB0039570 (Methylsyringin)

Structure for HMDB0039570 (Methylsyringin)

3D Structure for HMDB0039570 (Methylsyringin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra