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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:45:56 UTC

Update Date

2022-03-07 02:53:56 UTC

HMDB ID

HMDB0033990

Secondary Accession Numbers

HMDB33990

Metabolite Identification

Common Name

Sissotrin

Description

Sissotrin belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. Sissotrin has been detected, but not quantified in, chickpeas (Cicer arietinum). This could make sissotrin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Sissotrin.

Structure

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


  Mrv0541 05061307292D          

 32 35  0  0  0  0            999 V2000
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    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
   -1.4289   -1.6500    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    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
    3.5724    2.0625    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
   -0.7145   -1.2375    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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   -0.4125    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
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 10  2  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23  8  1  0  0  0  0
 24 14  1  0  0  0  0
 25 18  2  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  1  0  0  0  0
 29  1  1  0  0  0  0
 29 11  1  0  0  0  0
 30  9  1  0  0  0  0
 30 15  1  0  0  0  0
 31 12  1  0  0  0  0
 31 22  1  0  0  0  0
 32 16  1  0  0  0  0
 32 22  1  0  0  0  0
M  END

HMDB0033990
     RDKit          3D
Sissotrin
 54 57  0  0  0  0  0  0  0  0999 V2000
    9.8338   -0.8075    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1841   -0.1713   -0.7150 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8223    0.0351   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0924   -0.3760    0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7323   -0.1683    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0412    0.4513   -0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6082    0.6824   -0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0432    1.8947   -0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7520    2.1090   -0.8467 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8775    1.1923   -0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790    1.4440   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3946    0.4653   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7011    0.8261   -0.0721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8338    0.0621    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5653   -0.0991   -0.8719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8464   -0.4872   -0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7135    0.4279   -1.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3021    0.3303   -2.9660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4241   -0.5502    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8297   -0.4938    0.4745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0241    0.7202    1.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5695    0.7954    2.5931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5262    0.7450    1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1608    0.1118    2.5938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8664   -0.7451    0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062   -1.0072    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137   -2.2313    0.6835 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3873   -0.0324   -0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7397   -0.3036   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2094   -1.4355    0.2462 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835    0.8583   -1.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1538    0.6581   -1.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9380   -0.8061    0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4297   -1.8353    0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6128   -0.2919    1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6249   -0.8735    1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2092   -0.5107    1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7312    2.6811   -1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120    2.4264   -0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814   -0.9413    0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9585   -1.5142   -1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7795    0.2496   -1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4974    1.4868   -1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4134   -0.1261   -2.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1804   -1.4601    1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2724   -1.2705    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3894    1.5692    0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5293    0.9976    2.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2124    1.8047    1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4778    0.5884    3.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5358   -1.5068    0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354   -3.0031    0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2892    1.3553   -2.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7253    0.9807   -2.5491 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
  4  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  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
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
  6 31  1  0
 31 32  2  0
 32  3  1  0
 29  7  1  0
 28 10  1  0
 23 14  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  5 37  1  0
  8 38  1  0
 11 39  1  0
 14 40  1  0
 16 41  1  0
 17 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
 24 50  1  0
 25 51  1  0
 27 52  1  0
 31 53  1  0
 32 54  1  0
M  END


  Mrv0541 05061307292D          

 32 35  0  0  0  0            999 V2000
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    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
   -1.4289   -1.6500    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    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
    3.5724    2.0625    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
   -0.7145   -1.2375    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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   -0.4125    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
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 10  2  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23  8  1  0  0  0  0
 24 14  1  0  0  0  0
 25 18  2  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  1  0  0  0  0
 29  1  1  0  0  0  0
 29 11  1  0  0  0  0
 30  9  1  0  0  0  0
 30 15  1  0  0  0  0
 31 12  1  0  0  0  0
 31 22  1  0  0  0  0
 32 16  1  0  0  0  0
 32 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033990

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3

> <INCHI_KEY>
LFEUICHQZGNOHD-UHFFFAOYSA-N

> <FORMULA>
C22H22O10

> <MOLECULAR_WEIGHT>
446.4041

> <EXACT_MASS>
446.121296924

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
44.30538060260774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-3-(4-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
0.9546983523333339

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.200215473144103

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.481973120414771

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343758667

> <JCHEM_POLAR_SURFACE_AREA>
155.14

> <JCHEM_REFRACTIVITY>
108.30959999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-3-(4-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033990
     RDKit          3D
Sissotrin
 54 57  0  0  0  0  0  0  0  0999 V2000
    9.8338   -0.8075    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1841   -0.1713   -0.7150 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8223    0.0351   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0924   -0.3760    0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7323   -0.1683    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0412    0.4513   -0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6082    0.6824   -0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0432    1.8947   -0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7520    2.1090   -0.8467 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8775    1.1923   -0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790    1.4440   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3946    0.4653   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7011    0.8261   -0.0721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8338    0.0621    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5653   -0.0991   -0.8719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8464   -0.4872   -0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7135    0.4279   -1.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3021    0.3303   -2.9660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4241   -0.5502    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8297   -0.4938    0.4745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0241    0.7202    1.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5695    0.7954    2.5931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5262    0.7450    1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1608    0.1118    2.5938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8664   -0.7451    0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062   -1.0072    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137   -2.2313    0.6835 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3873   -0.0324   -0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7397   -0.3036   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2094   -1.4355    0.2462 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835    0.8583   -1.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1538    0.6581   -1.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9380   -0.8061    0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4297   -1.8353    0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6128   -0.2919    1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6249   -0.8735    1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2092   -0.5107    1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7312    2.6811   -1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120    2.4264   -0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814   -0.9413    0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9585   -1.5142   -1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7795    0.2496   -1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4974    1.4868   -1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4134   -0.1261   -2.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1804   -1.4601    1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2724   -1.2705    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3894    1.5692    0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5293    0.9976    2.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2124    1.8047    1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4778    0.5884    3.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5358   -1.5068    0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354   -3.0031    0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2892    1.3553   -2.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7253    0.9807   -2.5491 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
  4  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  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
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
  6 31  1  0
 31 32  2  0
 32  3  1  0
 29  7  1  0
 28 10  1  0
 23 14  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  5 37  1  0
  8 38  1  0
 11 39  1  0
 14 40  1  0
 16 41  1  0
 17 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
 24 50  1  0
 25 51  1  0
 27 52  1  0
 31 53  1  0
 32 54  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      12.003   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.850   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      -2.667  -3.080   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       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1   29                                                            
CONECT    2    4   10                                                       
CONECT    3    5   10                                                       
CONECT    4    2   11                                                       
CONECT    5    3   11                                                       
CONECT    6   12   14                                                       
CONECT    7   12   15                                                       
CONECT    8   16   23                                                       
CONECT    9   13   30                                                       
CONECT   10    2    3   13                                                  
CONECT   11    4    5   29                                                  
CONECT   12    6    7   31                                                  
CONECT   13    9   10   18                                                  
CONECT   14    6   17   24                                                  
CONECT   15    7   17   30                                                  
CONECT   16    8   19   32                                                  
CONECT   17   14   15   18                                                  
CONECT   18   13   17   25                                                  
CONECT   19   16   20   26                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22   28                                                  
CONECT   22   21   31   32                                                  
CONECT   23    8                                                            
CONECT   24   14                                                            
CONECT   25   18                                                            
CONECT   26   19                                                            
CONECT   27   20                                                            
CONECT   28   21                                                            
CONECT   29    1   11                                                       
CONECT   30    9   15                                                       
CONECT   31   12   22                                                       
CONECT   32   16   22                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0033990
HETATM    1  C1  UNL     1       9.834  -0.807   0.352  1.00  0.00           C  
HETATM    2  O1  UNL     1       9.184  -0.171  -0.715  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.822   0.035  -0.659  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.092  -0.376   0.432  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.732  -0.168   0.485  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.041   0.451  -0.534  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.608   0.682  -0.503  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.043   1.895  -0.872  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.752   2.109  -0.847  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.878   1.192  -0.469  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.479   1.444  -0.451  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.395   0.465  -0.049  1.00  0.00           C  
HETATM   13  O3  UNL     1      -2.701   0.826  -0.072  1.00  0.00           O  
HETATM   14  C11 UNL     1      -3.834   0.062   0.274  1.00  0.00           C  
HETATM   15  O4  UNL     1      -4.565  -0.099  -0.872  1.00  0.00           O  
HETATM   16  C12 UNL     1      -5.846  -0.487  -0.759  1.00  0.00           C  
HETATM   17  C13 UNL     1      -6.714   0.428  -1.630  1.00  0.00           C  
HETATM   18  O5  UNL     1      -6.302   0.330  -2.966  1.00  0.00           O  
HETATM   19  C14 UNL     1      -6.424  -0.550   0.608  1.00  0.00           C  
HETATM   20  O6  UNL     1      -7.830  -0.494   0.475  1.00  0.00           O  
HETATM   21  C15 UNL     1      -6.024   0.720   1.324  1.00  0.00           C  
HETATM   22  O7  UNL     1      -6.569   0.795   2.593  1.00  0.00           O  
HETATM   23  C16 UNL     1      -4.526   0.745   1.402  1.00  0.00           C  
HETATM   24  O8  UNL     1      -4.161   0.112   2.594  1.00  0.00           O  
HETATM   25  C17 UNL     1      -0.866  -0.745   0.322  1.00  0.00           C  
HETATM   26  C18 UNL     1       0.506  -1.007   0.306  1.00  0.00           C  
HETATM   27  O9  UNL     1       1.014  -2.231   0.684  1.00  0.00           O  
HETATM   28  C19 UNL     1       1.387  -0.032  -0.092  1.00  0.00           C  
HETATM   29  C20 UNL     1       2.740  -0.304  -0.103  1.00  0.00           C  
HETATM   30  O10 UNL     1       3.209  -1.436   0.246  1.00  0.00           O  
HETATM   31  C21 UNL     1       5.784   0.858  -1.622  1.00  0.00           C  
HETATM   32  C22 UNL     1       7.154   0.658  -1.693  1.00  0.00           C  
HETATM   33  H1  UNL     1      10.938  -0.806   0.228  1.00  0.00           H  
HETATM   34  H2  UNL     1       9.430  -1.835   0.460  1.00  0.00           H  
HETATM   35  H3  UNL     1       9.613  -0.292   1.321  1.00  0.00           H  
HETATM   36  H4  UNL     1       7.625  -0.874   1.259  1.00  0.00           H  
HETATM   37  H5  UNL     1       5.209  -0.511   1.365  1.00  0.00           H  
HETATM   38  H6  UNL     1       3.731   2.681  -1.192  1.00  0.00           H  
HETATM   39  H7  UNL     1      -0.812   2.426  -0.759  1.00  0.00           H  
HETATM   40  H8  UNL     1      -3.481  -0.941   0.588  1.00  0.00           H  
HETATM   41  H9  UNL     1      -5.958  -1.514  -1.216  1.00  0.00           H  
HETATM   42  H10 UNL     1      -7.779   0.250  -1.492  1.00  0.00           H  
HETATM   43  H11 UNL     1      -6.497   1.487  -1.328  1.00  0.00           H  
HETATM   44  H12 UNL     1      -5.413  -0.126  -2.982  1.00  0.00           H  
HETATM   45  H13 UNL     1      -6.180  -1.460   1.170  1.00  0.00           H  
HETATM   46  H14 UNL     1      -8.272  -1.271   0.861  1.00  0.00           H  
HETATM   47  H15 UNL     1      -6.389   1.569   0.710  1.00  0.00           H  
HETATM   48  H16 UNL     1      -7.529   0.998   2.600  1.00  0.00           H  
HETATM   49  H17 UNL     1      -4.212   1.805   1.509  1.00  0.00           H  
HETATM   50  H18 UNL     1      -3.478   0.588   3.098  1.00  0.00           H  
HETATM   51  H19 UNL     1      -1.536  -1.507   0.632  1.00  0.00           H  
HETATM   52  H20 UNL     1       0.435  -3.003   0.990  1.00  0.00           H  
HETATM   53  H21 UNL     1       5.289   1.355  -2.460  1.00  0.00           H  
HETATM   54  H22 UNL     1       7.725   0.981  -2.549  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3
CONECT    3    4    4   32
CONECT    4    5   36
CONECT    5    6    6   37
CONECT    6    7   31
CONECT    7    8    8   29
CONECT    8    9   38
CONECT    9   10
CONECT   10   11   11   28
CONECT   11   12   39
CONECT   12   13   25   25
CONECT   13   14
CONECT   14   15   23   40
CONECT   15   16
CONECT   16   17   19   41
CONECT   17   18   42   43
CONECT   18   44
CONECT   19   20   21   45
CONECT   20   46
CONECT   21   22   23   47
CONECT   22   48
CONECT   23   24   49
CONECT   24   50
CONECT   25   26   51
CONECT   26   27   28   28
CONECT   27   52
CONECT   28   29
CONECT   29   30   30
CONECT   31   32   32   53
CONECT   32   54
END

HMDB0033990
     RDKit          3D
Sissotrin
 54 57  0  0  0  0  0  0  0  0999 V2000
    9.8338   -0.8075    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1841   -0.1713   -0.7150 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8223    0.0351   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0924   -0.3760    0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7323   -0.1683    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0412    0.4513   -0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6082    0.6824   -0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0432    1.8947   -0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7520    2.1090   -0.8467 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8775    1.1923   -0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790    1.4440   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3946    0.4653   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7011    0.8261   -0.0721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8338    0.0621    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5653   -0.0991   -0.8719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8464   -0.4872   -0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7135    0.4279   -1.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3021    0.3303   -2.9660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4241   -0.5502    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8297   -0.4938    0.4745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0241    0.7202    1.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5695    0.7954    2.5931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5262    0.7450    1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1608    0.1118    2.5938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8664   -0.7451    0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062   -1.0072    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137   -2.2313    0.6835 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3873   -0.0324   -0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7397   -0.3036   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2094   -1.4355    0.2462 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835    0.8583   -1.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1538    0.6581   -1.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9380   -0.8061    0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4297   -1.8353    0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6128   -0.2919    1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6249   -0.8735    1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2092   -0.5107    1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7312    2.6811   -1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120    2.4264   -0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814   -0.9413    0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9585   -1.5142   -1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7795    0.2496   -1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4974    1.4868   -1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4134   -0.1261   -2.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1804   -1.4601    1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2724   -1.2705    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3894    1.5692    0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5293    0.9976    2.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2124    1.8047    1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4778    0.5884    3.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5358   -1.5068    0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354   -3.0031    0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2892    1.3553   -2.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7253    0.9807   -2.5491 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
  4  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  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
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
  6 31  1  0
 31 32  2  0
 32  3  1  0
 29  7  1  0
 28 10  1  0
 23 14  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  5 37  1  0
  8 38  1  0
 11 39  1  0
 14 40  1  0
 16 41  1  0
 17 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
 24 50  1  0
 25 51  1  0
 27 52  1  0
 31 53  1  0
 32 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Astroside	HMDB
BIOCHANIN a 7-O-b-D-glucopyranoside	HMDB
Biochanin a 7-O-beta-D-glucoside	HMDB
Biochanin a-7-O-beta-D-glucoside	HMDB
Biochanin a-7-O-glucoside	HMDB

Chemical Formula

C₂₂H₂₂O₁₀

Average Molecular Weight

446.4041

Monoisotopic Molecular Weight

446.121296924

IUPAC Name

5-hydroxy-3-(4-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

5-hydroxy-3-(4-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

CAS Registry Number

5928-26-7

SMILES

COC1=CC=C(C=C1)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C2C1=O

InChI Identifier

InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3

InChI Key

LFEUICHQZGNOHD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavonoid O-glycosides

Direct Parent

Isoflavonoid O-glycosides

Alternative Parents

Substituents

Isoflavonoid o-glycoside
Isoflavonoid-7-o-glycoside
4p-o-methylisoflavone
Isoflavone
Hydroxyisoflavonoid
Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Chromone
1-benzopyran
Benzopyran
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Pyranone
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Pyran
Monocyclic benzene moiety
Oxane
Monosaccharide
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Polyol
Organic oxygen compound
Alcohol
Primary alcohol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

an isoflavone-7-O-β-D-glucoside (CPD-4563 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033990)
Cytoplasm (HMDB: HMDB0033990)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033990)

Source

Exogenous

Exogenous (HMDB: HMDB0033990)

Food

Food (HMDB: HMDB0033990)

Pulse

Pea

Chickpea (FooDB: FOOD00047)

Endogenous

Plant

Plant (HMDB: HMDB0033990)
Fabaceae (HMDB: HMDB0033990)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033990)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	223 - 224.5 °C	Not Available
Boiling Point	754.90 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	383.6 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	0.970 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.62 g/L	ALOGPS
logP	0.71	ALOGPS
logP	0.95	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	8.48	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	108.31 m³·mol⁻¹	ChemAxon
Polarizability	44.31 Å³	ChemAxon
Number of Rings	4	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
DeepCCS	[M+H]+	200.756	30932474
DeepCCS	[M-H]-	198.398	30932474
DeepCCS	[M-2H]-	232.153	30932474
DeepCCS	[M+Na]+	207.381	30932474
AllCCS	[M+H]+	204.4	32859911
AllCCS	[M+H-H2O]+	202.1	32859911
AllCCS	[M+NH4]+	206.6	32859911
AllCCS	[M+Na]+	207.2	32859911
AllCCS	[M-H]-	200.5	32859911
AllCCS	[M+Na-2H]-	201.1	32859911
AllCCS	[M+HCOO]-	201.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.9 minutes	32390414
Predicted by Siyang on May 30, 2022	11.4982 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.9 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	83.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2122.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	219.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	147.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	184.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	116.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	360.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	452.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	160.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	807.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	416.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1300.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	298.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	298.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	374.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	234.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	101.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sissotrin	COC1=CC=C(C=C1)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C2C1=O	4825.8	Standard polar	33892256
Sissotrin	COC1=CC=C(C=C1)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C2C1=O	4027.6	Standard non polar	33892256
Sissotrin	COC1=CC=C(C=C1)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C2C1=O	4288.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sissotrin,1TMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=CC(O)=C3C2=O)C=C1	4258.3	Semi standard non polar	33892256
Sissotrin,1TMS,isomer #2	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C=C1	4236.1	Semi standard non polar	33892256
Sissotrin,1TMS,isomer #3	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C=C1	4232.2	Semi standard non polar	33892256
Sissotrin,1TMS,isomer #4	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C=C1	4249.2	Semi standard non polar	33892256
Sissotrin,1TMS,isomer #5	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	4267.6	Semi standard non polar	33892256
Sissotrin,2TMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C=C1	4066.6	Semi standard non polar	33892256
Sissotrin,2TMS,isomer #10	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	4054.6	Semi standard non polar	33892256
Sissotrin,2TMS,isomer #2	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C=C1	4064.8	Semi standard non polar	33892256
Sissotrin,2TMS,isomer #3	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C=C1	4077.7	Semi standard non polar	33892256
Sissotrin,2TMS,isomer #4	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	4092.2	Semi standard non polar	33892256
Sissotrin,2TMS,isomer #5	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C=C1	4040.2	Semi standard non polar	33892256
Sissotrin,2TMS,isomer #6	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C=C1	4046.1	Semi standard non polar	33892256
Sissotrin,2TMS,isomer #7	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	4048.4	Semi standard non polar	33892256
Sissotrin,2TMS,isomer #8	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C=C1	4054.4	Semi standard non polar	33892256
Sissotrin,2TMS,isomer #9	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	4047.9	Semi standard non polar	33892256
Sissotrin,3TMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C=C1	3959.9	Semi standard non polar	33892256
Sissotrin,3TMS,isomer #10	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	3918.0	Semi standard non polar	33892256
Sissotrin,3TMS,isomer #2	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C=C1	3993.5	Semi standard non polar	33892256
Sissotrin,3TMS,isomer #3	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	3942.6	Semi standard non polar	33892256
Sissotrin,3TMS,isomer #4	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C=C1	3959.5	Semi standard non polar	33892256
Sissotrin,3TMS,isomer #5	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	3924.2	Semi standard non polar	33892256
Sissotrin,3TMS,isomer #6	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	3940.3	Semi standard non polar	33892256
Sissotrin,3TMS,isomer #7	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C=C1	3964.3	Semi standard non polar	33892256
Sissotrin,3TMS,isomer #8	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	3900.5	Semi standard non polar	33892256
Sissotrin,3TMS,isomer #9	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	3920.4	Semi standard non polar	33892256
Sissotrin,4TMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C=C1	3943.0	Semi standard non polar	33892256
Sissotrin,4TMS,isomer #2	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	3849.4	Semi standard non polar	33892256
Sissotrin,4TMS,isomer #3	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	3889.8	Semi standard non polar	33892256
Sissotrin,4TMS,isomer #4	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	3855.7	Semi standard non polar	33892256
Sissotrin,4TMS,isomer #5	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	3856.7	Semi standard non polar	33892256
Sissotrin,5TMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	3842.4	Semi standard non polar	33892256
Sissotrin,1TBDMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=CC(O)=C3C2=O)C=C1	4526.5	Semi standard non polar	33892256
Sissotrin,1TBDMS,isomer #2	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C=C1	4523.5	Semi standard non polar	33892256
Sissotrin,1TBDMS,isomer #3	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O)=C3C2=O)C=C1	4526.5	Semi standard non polar	33892256
Sissotrin,1TBDMS,isomer #4	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C=C1	4535.3	Semi standard non polar	33892256
Sissotrin,1TBDMS,isomer #5	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4520.6	Semi standard non polar	33892256
Sissotrin,2TBDMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C=C1	4597.5	Semi standard non polar	33892256
Sissotrin,2TBDMS,isomer #10	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4608.2	Semi standard non polar	33892256
Sissotrin,2TBDMS,isomer #2	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O)=C3C2=O)C=C1	4595.6	Semi standard non polar	33892256
Sissotrin,2TBDMS,isomer #3	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C=C1	4606.4	Semi standard non polar	33892256
Sissotrin,2TBDMS,isomer #4	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4611.2	Semi standard non polar	33892256
Sissotrin,2TBDMS,isomer #5	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O)=C3C2=O)C=C1	4582.2	Semi standard non polar	33892256
Sissotrin,2TBDMS,isomer #6	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C=C1	4598.6	Semi standard non polar	33892256
Sissotrin,2TBDMS,isomer #7	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4621.1	Semi standard non polar	33892256
Sissotrin,2TBDMS,isomer #8	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C=C1	4609.0	Semi standard non polar	33892256
Sissotrin,2TBDMS,isomer #9	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4607.9	Semi standard non polar	33892256
Sissotrin,3TBDMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(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)C4O)=CC(O)=C3C2=O)C=C1	4676.5	Semi standard non polar	33892256
Sissotrin,3TBDMS,isomer #10	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4691.5	Semi standard non polar	33892256
Sissotrin,3TBDMS,isomer #2	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C=C1	4707.2	Semi standard non polar	33892256
Sissotrin,3TBDMS,isomer #3	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4687.2	Semi standard non polar	33892256
Sissotrin,3TBDMS,isomer #4	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C=C1	4680.5	Semi standard non polar	33892256
Sissotrin,3TBDMS,isomer #5	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4686.2	Semi standard non polar	33892256
Sissotrin,3TBDMS,isomer #6	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4671.2	Semi standard non polar	33892256
Sissotrin,3TBDMS,isomer #7	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C=C1	4686.8	Semi standard non polar	33892256
Sissotrin,3TBDMS,isomer #8	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4670.2	Semi standard non polar	33892256
Sissotrin,3TBDMS,isomer #9	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4681.7	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 - Sissotrin GC-MS (Non-derivatized) - 70eV, Positive	splash10-05dr-9304500000-c8067e4a244e8912c60e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sissotrin GC-MS (3 TMS) - 70eV, Positive	splash10-0002-3284149000-322367cf04163cf070ef	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sissotrin 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sissotrin LC-ESI-QTOF , negative-QTOF	splash10-001i-0090000000-be48342f42bd05389069	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sissotrin LC-ESI-QTOF , negative-QTOF	splash10-001i-0090000000-c58519e7d50fc1a2e8b7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sissotrin LC-ESI-QTOF , negative-QTOF	splash10-014i-0090000000-8bff1c76f275a85bc077	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sissotrin LC-ESI-QTOF , positive-QTOF	splash10-000i-0090000000-5460225beb67664c34ad	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sissotrin LC-ESI-QTOF , positive-QTOF	splash10-000i-0090000000-bd891ccf84be93e05ea0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sissotrin LC-ESI-QTOF , positive-QTOF	splash10-000i-0190000000-9c6c41f1ef3f1aa1326a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sissotrin 6V, Positive-QTOF	splash10-0159-0090000000-545c1265f580f522051c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sissotrin 6V, Positive-QTOF	splash10-014i-0390000000-22e8f3945c9529e07aae	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sissotrin 6V, Positive-QTOF	splash10-001i-0090000000-b1e19c8f80d3eff8b9c8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sissotrin 6V, Positive-QTOF	splash10-014i-0290000000-6572ea1a9c6ea4a5594a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sissotrin 6V, Positive-QTOF	splash10-0159-0090000000-df121f50b26cbbfe2767	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sissotrin 6V, Positive-QTOF	splash10-001i-0090000000-8e863ca079207271e577	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sissotrin 6V, Positive-QTOF	splash10-001i-0090000000-3978f1f03bb553294eb8	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sissotrin 10V, Positive-QTOF	splash10-000j-0190700000-f08aa7a0e23a8580dddd	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sissotrin 20V, Positive-QTOF	splash10-000i-0090000000-bb98343295ce289bf1e9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sissotrin 40V, Positive-QTOF	splash10-014r-1290000000-4c7f39d1ef43c017ee61	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sissotrin 10V, Positive-QTOF	splash10-000j-0190700000-f08aa7a0e23a8580dddd	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sissotrin 20V, Positive-QTOF	splash10-000i-0090000000-bb98343295ce289bf1e9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sissotrin 40V, Positive-QTOF	splash10-014r-1290000000-4c7f39d1ef43c017ee61	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sissotrin 10V, Negative-QTOF	splash10-000t-1150900000-0fc47932bc1c259465b1	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sissotrin 20V, Negative-QTOF	splash10-001i-1191200000-03f96e6d4ac25371ca79	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sissotrin 40V, Negative-QTOF	splash10-001i-2290000000-e62e9c910ca9235a3bdf	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sissotrin 10V, Negative-QTOF	splash10-000t-1150900000-0fc47932bc1c259465b1	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sissotrin 20V, Negative-QTOF	splash10-001i-1191200000-03f96e6d4ac25371ca79	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sissotrin 40V, Negative-QTOF	splash10-001i-2290000000-e62e9c910ca9235a3bdf	2015-04-25	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

FDB012224

KNApSAcK ID

C00010112

Chemspider ID

4513980

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5358913

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1698761

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 Sissotrin (HMDB0033990)

MOL for HMDB0033990 (Sissotrin)

3D MOL for HMDB0033990 (Sissotrin)

3D SDF for HMDB0033990 (Sissotrin)

3D-SDF for HMDB0033990 (Sissotrin)

PDB for HMDB0033990 (Sissotrin)

3D PDB for HMDB0033990 (Sissotrin)

SMILES for HMDB0033990 (Sissotrin)

INCHI for HMDB0033990 (Sissotrin)

Structure for HMDB0033990 (Sissotrin)

3D Structure for HMDB0033990 (Sissotrin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra