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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:28:46 UTC

Update Date

2022-03-07 02:56:24 UTC

HMDB ID

HMDB0039935

Secondary Accession Numbers

HMDB39935

Metabolite Identification

Common Name

Dihydrogenistin

Description

Dihydrogenistin 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. Dihydrogenistin has been detected, but not quantified in, pulses and soy beans (Glycine max). This could make dihydrogenistin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dihydrogenistin.

Structure

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

  Mrv0541 05061311312D          

 31 34  0  0  0  0            999 V2000
    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
    6.4302    3.7125    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
    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
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  2  0  0  0  0
 15  7  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22  7  1  0  0  0  0
 23 10  1  0  0  0  0
 24 13  1  0  0  0  0
 25 17  2  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29  8  1  0  0  0  0
 29 14  1  0  0  0  0
 30 11  1  0  0  0  0
 30 21  1  0  0  0  0
 31 15  1  0  0  0  0
 31 21  1  0  0  0  0
M  END

HMDB0039935
     RDKit          3D
Dihydrogenistin
 53 56  0  0  0  0  0  0  0  0999 V2000
    3.2811   -1.7406    2.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9250   -1.6243    1.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -1.1838    1.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566   -0.3970    2.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4830   -0.0294    3.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444   -0.0173    1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0617   -0.3890    0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3428   -0.0073    0.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2321    0.7650    0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3921    0.1386    1.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2473   -0.2512    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7920   -1.5524   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7192   -1.8907   -1.3355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5103    0.8198   -0.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4517    1.7108   -0.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3137    1.6347   -1.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7421    2.7858   -1.7401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5512    2.0658    0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3488    2.6501   -0.1894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3128   -1.1843   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -1.5699   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319   -2.3606   -0.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1293   -2.2215   -1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8282   -1.9156    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8692   -0.8629    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5275    0.4373   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5181    1.4143   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8398    1.1219   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8725    2.0404   -0.3161 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1893   -0.1674    0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2134   -1.1093    0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0481    0.5435    3.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9297    0.5986    2.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7464    1.1021    1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2224   -0.4892    0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8480   -2.3358    0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8213   -1.4771   -0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3706   -2.5401   -0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9911    0.4315   -1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3293    2.6243   -0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6451    1.0731   -1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0989    3.5269   -1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1819    2.6991    0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561    2.8356   -1.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859   -1.4824   -1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5081   -3.1412   -1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3227   -1.3861   -1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3808   -2.8589    0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042    0.7221   -0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2757    2.4386   -0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1608    2.5668    0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2117   -0.4308    0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4765   -2.1304    0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 24  2  1  0
 31 25  1  0
 21  3  1  0
 18  9  1  0
  5 32  1  0
  6 33  1  0
  9 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 26 49  1  0
 27 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
M  END

  Mrv0541 05061311312D          

 31 34  0  0  0  0            999 V2000
    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
    6.4302    3.7125    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
    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
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  2  0  0  0  0
 15  7  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22  7  1  0  0  0  0
 23 10  1  0  0  0  0
 24 13  1  0  0  0  0
 25 17  2  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29  8  1  0  0  0  0
 29 14  1  0  0  0  0
 30 11  1  0  0  0  0
 30 21  1  0  0  0  0
 31 15  1  0  0  0  0
 31 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039935

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC(O)=C3C(=O)C(COC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,12,15,18-24,26-28H,7-8H2

> <INCHI_KEY>
HZFUHKPAKUYSOB-UHFFFAOYSA-N

> <FORMULA>
C21H22O10

> <MOLECULAR_WEIGHT>
434.3934

> <EXACT_MASS>
434.121296924

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
41.92459432259979

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-3-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
0.45959002066666754

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.985543050123468

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.324515650972954

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923437586574

> <JCHEM_POLAR_SURFACE_AREA>
166.13999999999996

> <JCHEM_REFRACTIVITY>
103.82089999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-3-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039935
     RDKit          3D
Dihydrogenistin
 53 56  0  0  0  0  0  0  0  0999 V2000
    3.2811   -1.7406    2.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9250   -1.6243    1.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -1.1838    1.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566   -0.3970    2.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4830   -0.0294    3.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444   -0.0173    1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0617   -0.3890    0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3428   -0.0073    0.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2321    0.7650    0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3921    0.1386    1.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2473   -0.2512    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7920   -1.5524   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7192   -1.8907   -1.3355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5103    0.8198   -0.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4517    1.7108   -0.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3137    1.6347   -1.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7421    2.7858   -1.7401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5512    2.0658    0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3488    2.6501   -0.1894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3128   -1.1843   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -1.5699   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319   -2.3606   -0.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1293   -2.2215   -1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8282   -1.9156    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8692   -0.8629    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5275    0.4373   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5181    1.4143   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8398    1.1219   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8725    2.0404   -0.3161 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1893   -0.1674    0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2134   -1.1093    0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0481    0.5435    3.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9297    0.5986    2.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7464    1.1021    1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2224   -0.4892    0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8480   -2.3358    0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8213   -1.4771   -0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3706   -2.5401   -0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9911    0.4315   -1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3293    2.6243   -0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6451    1.0731   -1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0989    3.5269   -1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1819    2.6991    0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561    2.8356   -1.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859   -1.4824   -1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5081   -3.1412   -1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3227   -1.3861   -1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3808   -2.8589    0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042    0.7221   -0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2757    2.4386   -0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1608    2.5668    0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2117   -0.4308    0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4765   -2.1304    0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 24  2  1  0
 31 25  1  0
 21  3  1  0
 18  9  1  0
  5 32  1  0
  6 33  1  0
  9 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 26 49  1  0
 27 50  1  0
 29 51  1  0
 30 52  1  0
 31 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       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      12.003   6.930   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       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    3    9                                                       
CONECT    2    4    9                                                       
CONECT    3    1   10                                                       
CONECT    4    2   10                                                       
CONECT    5   11   13                                                       
CONECT    6   11   14                                                       
CONECT    7   15   22                                                       
CONECT    8   12   29                                                       
CONECT    9    1    2   12                                                  
CONECT   10    3    4   23                                                  
CONECT   11    5    6   30                                                  
CONECT   12    8    9   17                                                  
CONECT   13    5   16   24                                                  
CONECT   14    6   16   29                                                  
CONECT   15    7   18   31                                                  
CONECT   16   13   14   17                                                  
CONECT   17   12   16   25                                                  
CONECT   18   15   19   26                                                  
CONECT   19   18   20   27                                                  
CONECT   20   19   21   28                                                  
CONECT   21   20   30   31                                                  
CONECT   22    7                                                            
CONECT   23   10                                                            
CONECT   24   13                                                            
CONECT   25   17                                                            
CONECT   26   18                                                            
CONECT   27   19                                                            
CONECT   28   20                                                            
CONECT   29    8   14                                                       
CONECT   30   11   21                                                       
CONECT   31   15   21                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0039935
HETATM    1  O1  UNL     1       3.281  -1.741   2.578  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.925  -1.624   1.383  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.566  -1.184   1.117  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.857  -0.397   2.001  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.483  -0.029   3.174  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.444  -0.017   1.669  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.062  -0.389   0.497  1.00  0.00           C  
HETATM    8  O3  UNL     1      -2.343  -0.007   0.184  1.00  0.00           O  
HETATM    9  C6  UNL     1      -3.232   0.765   0.893  1.00  0.00           C  
HETATM   10  O4  UNL     1      -4.392   0.139   1.270  1.00  0.00           O  
HETATM   11  C7  UNL     1      -5.247  -0.251   0.284  1.00  0.00           C  
HETATM   12  C8  UNL     1      -4.792  -1.552  -0.340  1.00  0.00           C  
HETATM   13  O5  UNL     1      -5.719  -1.891  -1.335  1.00  0.00           O  
HETATM   14  C9  UNL     1      -5.510   0.820  -0.718  1.00  0.00           C  
HETATM   15  O6  UNL     1      -6.452   1.711  -0.154  1.00  0.00           O  
HETATM   16  C10 UNL     1      -4.314   1.635  -1.092  1.00  0.00           C  
HETATM   17  O7  UNL     1      -4.742   2.786  -1.740  1.00  0.00           O  
HETATM   18  C11 UNL     1      -3.551   2.066   0.152  1.00  0.00           C  
HETATM   19  O8  UNL     1      -2.349   2.650  -0.189  1.00  0.00           O  
HETATM   20  C12 UNL     1      -0.313  -1.184  -0.372  1.00  0.00           C  
HETATM   21  C13 UNL     1       0.969  -1.570  -0.065  1.00  0.00           C  
HETATM   22  O9  UNL     1       1.732  -2.361  -0.915  1.00  0.00           O  
HETATM   23  C14 UNL     1       3.129  -2.222  -1.037  1.00  0.00           C  
HETATM   24  C15 UNL     1       3.828  -1.916   0.244  1.00  0.00           C  
HETATM   25  C16 UNL     1       4.869  -0.863   0.091  1.00  0.00           C  
HETATM   26  C17 UNL     1       4.528   0.437  -0.250  1.00  0.00           C  
HETATM   27  C18 UNL     1       5.518   1.414  -0.389  1.00  0.00           C  
HETATM   28  C19 UNL     1       6.840   1.122  -0.195  1.00  0.00           C  
HETATM   29  O10 UNL     1       7.872   2.040  -0.316  1.00  0.00           O  
HETATM   30  C20 UNL     1       7.189  -0.167   0.144  1.00  0.00           C  
HETATM   31  C21 UNL     1       6.213  -1.109   0.277  1.00  0.00           C  
HETATM   32  H1  UNL     1       1.048   0.543   3.883  1.00  0.00           H  
HETATM   33  H2  UNL     1      -0.930   0.599   2.417  1.00  0.00           H  
HETATM   34  H3  UNL     1      -2.746   1.102   1.852  1.00  0.00           H  
HETATM   35  H4  UNL     1      -6.222  -0.489   0.774  1.00  0.00           H  
HETATM   36  H5  UNL     1      -4.848  -2.336   0.443  1.00  0.00           H  
HETATM   37  H6  UNL     1      -3.821  -1.477  -0.825  1.00  0.00           H  
HETATM   38  H7  UNL     1      -6.371  -2.540  -0.993  1.00  0.00           H  
HETATM   39  H8  UNL     1      -5.991   0.432  -1.638  1.00  0.00           H  
HETATM   40  H9  UNL     1      -6.329   2.624  -0.497  1.00  0.00           H  
HETATM   41  H10 UNL     1      -3.645   1.073  -1.753  1.00  0.00           H  
HETATM   42  H11 UNL     1      -4.099   3.527  -1.682  1.00  0.00           H  
HETATM   43  H12 UNL     1      -4.182   2.699   0.774  1.00  0.00           H  
HETATM   44  H13 UNL     1      -2.256   2.836  -1.139  1.00  0.00           H  
HETATM   45  H14 UNL     1      -0.786  -1.482  -1.294  1.00  0.00           H  
HETATM   46  H15 UNL     1       3.508  -3.141  -1.543  1.00  0.00           H  
HETATM   47  H16 UNL     1       3.323  -1.386  -1.745  1.00  0.00           H  
HETATM   48  H17 UNL     1       4.381  -2.859   0.533  1.00  0.00           H  
HETATM   49  H18 UNL     1       3.504   0.722  -0.414  1.00  0.00           H  
HETATM   50  H19 UNL     1       5.276   2.439  -0.656  1.00  0.00           H  
HETATM   51  H20 UNL     1       8.161   2.567   0.480  1.00  0.00           H  
HETATM   52  H21 UNL     1       8.212  -0.431   0.304  1.00  0.00           H  
HETATM   53  H22 UNL     1       6.477  -2.130   0.544  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   24
CONECT    3    4    4   21
CONECT    4    5    6
CONECT    5   32
CONECT    6    7    7   33
CONECT    7    8   20
CONECT    8    9
CONECT    9   10   18   34
CONECT   10   11
CONECT   11   12   14   35
CONECT   12   13   36   37
CONECT   13   38
CONECT   14   15   16   39
CONECT   15   40
CONECT   16   17   18   41
CONECT   17   42
CONECT   18   19   43
CONECT   19   44
CONECT   20   21   21   45
CONECT   21   22
CONECT   22   23
CONECT   23   24   46   47
CONECT   24   25   48
CONECT   25   26   26   31
CONECT   26   27   49
CONECT   27   28   28   50
CONECT   28   29   30
CONECT   29   51
CONECT   30   31   31   52
CONECT   31   53
END

HMDB0039935
     RDKit          3D
Dihydrogenistin
 53 56  0  0  0  0  0  0  0  0999 V2000
    3.2811   -1.7406    2.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9250   -1.6243    1.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -1.1838    1.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566   -0.3970    2.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4830   -0.0294    3.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444   -0.0173    1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0617   -0.3890    0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3428   -0.0073    0.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2321    0.7650    0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3921    0.1386    1.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2473   -0.2512    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7920   -1.5524   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7192   -1.8907   -1.3355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5103    0.8198   -0.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4517    1.7108   -0.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3137    1.6347   -1.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7421    2.7858   -1.7401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5512    2.0658    0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3488    2.6501   -0.1894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3128   -1.1843   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -1.5699   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319   -2.3606   -0.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1293   -2.2215   -1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8282   -1.9156    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8692   -0.8629    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5275    0.4373   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5181    1.4143   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8398    1.1219   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8725    2.0404   -0.3161 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1893   -0.1674    0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2134   -1.1093    0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0481    0.5435    3.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9297    0.5986    2.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7464    1.1021    1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2224   -0.4892    0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8480   -2.3358    0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8213   -1.4771   -0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3706   -2.5401   -0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9911    0.4315   -1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3293    2.6243   -0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6451    1.0731   -1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0989    3.5269   -1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1819    2.6991    0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561    2.8356   -1.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859   -1.4824   -1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5081   -3.1412   -1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3227   -1.3861   -1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3808   -2.8589    0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042    0.7221   -0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2757    2.4386   -0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1608    2.5668    0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2117   -0.4308    0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4765   -2.1304    0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 24  2  1  0
 31 25  1  0
 21  3  1  0
 18  9  1  0
  5 32  1  0
  6 33  1  0
  9 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 26 49  1  0
 27 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,7,4'-Trihydroxyisoflavanone 7-O-glucoside	HMDB

Chemical Formula

C₂₁H₂₂O₁₀

Average Molecular Weight

434.3934

Monoisotopic Molecular Weight

434.121296924

IUPAC Name

5-hydroxy-3-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

5-hydroxy-3-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC(O)=C3C(=O)C(COC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C21H22O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,12,15,18-24,26-28H,7-8H2

InChI Key

HZFUHKPAKUYSOB-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
Hydroxyisoflavonoid
Isoflavanol
Isoflavanone
Isoflavan
Phenolic glycoside
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Chromane
Benzopyran
1-benzopyran
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Oxane
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Vinylogous acid
Secondary alcohol
Ketone
Oxacycle
Ether
Polyol
Organoheterocyclic compound
Acetal
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Primary alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039935)
Cytoplasm (HMDB: HMDB0039935)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039935)

Source

Exogenous

Exogenous (HMDB: HMDB0039935)

Food

Food (HMDB: HMDB0039935)

Soy

Soy bean (FooDB: FOOD00085)

Pulse

Pulses (FooDB: FOOD00867)

Not Available

Nutrient (HMDB: HMDB0039935)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.59 g/L	ALOGPS
logP	0.17	ALOGPS
logP	0.46	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	9.32	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	103.82 m³·mol⁻¹	ChemAxon
Polarizability	41.92 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	199.267	31661259
DarkChem	[M-H]-	196.963	31661259
DeepCCS	[M+H]+	198.887	30932474
DeepCCS	[M-H]-	196.491	30932474
DeepCCS	[M-2H]-	229.98	30932474
DeepCCS	[M+Na]+	205.059	30932474
AllCCS	[M+H]+	201.0	32859911
AllCCS	[M+H-H2O]+	198.6	32859911
AllCCS	[M+NH4]+	203.2	32859911
AllCCS	[M+Na]+	203.9	32859911
AllCCS	[M-H]-	196.8	32859911
AllCCS	[M+Na-2H]-	197.3	32859911
AllCCS	[M+HCOO]-	197.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydrogenistin	OCC1OC(OC2=CC(O)=C3C(=O)C(COC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O	4448.4	Standard polar	33892256
Dihydrogenistin	OCC1OC(OC2=CC(O)=C3C(=O)C(COC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O	4034.1	Standard non polar	33892256
Dihydrogenistin	OCC1OC(OC2=CC(O)=C3C(=O)C(COC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O	4192.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dihydrogenistin,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)C(O)C(O)C1O	4089.1	Semi standard non polar	33892256
Dihydrogenistin,1TMS,isomer #2	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)CO2	4109.7	Semi standard non polar	33892256
Dihydrogenistin,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2COC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C=C1	4098.2	Semi standard non polar	33892256
Dihydrogenistin,1TMS,isomer #4	C[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)OC(CO)C(O)C1O	4088.0	Semi standard non polar	33892256
Dihydrogenistin,1TMS,isomer #5	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)C1O	4087.4	Semi standard non polar	33892256
Dihydrogenistin,1TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)C(O)C1O	4072.1	Semi standard non polar	33892256
Dihydrogenistin,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(C4=CC=C(O)C=C4)CO3)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O	4049.1	Semi standard non polar	33892256
Dihydrogenistin,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C2COC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C=C1	3933.2	Semi standard non polar	33892256
Dihydrogenistin,2TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C2COC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C=C1	3932.4	Semi standard non polar	33892256
Dihydrogenistin,2TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2COC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C=C1	3938.4	Semi standard non polar	33892256
Dihydrogenistin,2TMS,isomer #13	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)C(O[Si](C)(C)C)C1O	3980.5	Semi standard non polar	33892256
Dihydrogenistin,2TMS,isomer #14	C[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)OC(CO)C(O)C1O[Si](C)(C)C	3980.6	Semi standard non polar	33892256
Dihydrogenistin,2TMS,isomer #15	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)C(O)C1O[Si](C)(C)C	3974.7	Semi standard non polar	33892256
Dihydrogenistin,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)COC3=C2)C(O)C(O)C1O	3990.4	Semi standard non polar	33892256
Dihydrogenistin,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)C(O[Si](C)(C)C)C(O)C1O	4006.6	Semi standard non polar	33892256
Dihydrogenistin,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)C(O)C(O[Si](C)(C)C)C1O	4004.5	Semi standard non polar	33892256
Dihydrogenistin,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)C(O)C(O)C1O[Si](C)(C)C	4000.4	Semi standard non polar	33892256
Dihydrogenistin,2TMS,isomer #6	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)CO2	4012.6	Semi standard non polar	33892256
Dihydrogenistin,2TMS,isomer #7	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)CO2	4010.2	Semi standard non polar	33892256
Dihydrogenistin,2TMS,isomer #8	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)CO2	4030.5	Semi standard non polar	33892256
Dihydrogenistin,2TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2COC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	4023.7	Semi standard non polar	33892256
Dihydrogenistin,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)CO3)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O	3906.9	Semi standard non polar	33892256
Dihydrogenistin,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3884.5	Semi standard non polar	33892256
Dihydrogenistin,3TMS,isomer #11	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)CO2	3891.5	Semi standard non polar	33892256
Dihydrogenistin,3TMS,isomer #12	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)CO2	3909.1	Semi standard non polar	33892256
Dihydrogenistin,3TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C2COC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	3893.2	Semi standard non polar	33892256
Dihydrogenistin,3TMS,isomer #14	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)CO2	3909.0	Semi standard non polar	33892256
Dihydrogenistin,3TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2COC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	3877.5	Semi standard non polar	33892256
Dihydrogenistin,3TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C2COC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	3890.9	Semi standard non polar	33892256
Dihydrogenistin,3TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C2COC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C=C1	3820.8	Semi standard non polar	33892256
Dihydrogenistin,3TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C2COC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C=C1	3822.2	Semi standard non polar	33892256
Dihydrogenistin,3TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C2COC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C=C1	3832.3	Semi standard non polar	33892256
Dihydrogenistin,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(C4=CC=C(O)C=C4)CO3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O	3935.3	Semi standard non polar	33892256
Dihydrogenistin,3TMS,isomer #20	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3878.1	Semi standard non polar	33892256
Dihydrogenistin,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(C4=CC=C(O)C=C4)CO3)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O	3899.2	Semi standard non polar	33892256
Dihydrogenistin,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(C4=CC=C(O)C=C4)CO3)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C	3922.4	Semi standard non polar	33892256
Dihydrogenistin,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)COC3=C2)C(O[Si](C)(C)C)C(O)C1O	3851.3	Semi standard non polar	33892256
Dihydrogenistin,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)COC3=C2)C(O)C(O[Si](C)(C)C)C1O	3840.5	Semi standard non polar	33892256
Dihydrogenistin,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)COC3=C2)C(O)C(O)C1O[Si](C)(C)C	3840.8	Semi standard non polar	33892256
Dihydrogenistin,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3896.1	Semi standard non polar	33892256
Dihydrogenistin,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3919.2	Semi standard non polar	33892256
Dihydrogenistin,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)CO3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O	3815.9	Semi standard non polar	33892256
Dihydrogenistin,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3838.4	Semi standard non polar	33892256
Dihydrogenistin,4TMS,isomer #11	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)CO2	3812.1	Semi standard non polar	33892256
Dihydrogenistin,4TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2COC3=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	3809.1	Semi standard non polar	33892256
Dihydrogenistin,4TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C2COC3=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	3813.4	Semi standard non polar	33892256
Dihydrogenistin,4TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2COC3=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	3816.8	Semi standard non polar	33892256
Dihydrogenistin,4TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2COC3=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	3769.3	Semi standard non polar	33892256
Dihydrogenistin,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)CO3)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O	3812.6	Semi standard non polar	33892256
Dihydrogenistin,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)CO3)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C	3818.3	Semi standard non polar	33892256
Dihydrogenistin,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(C4=CC=C(O)C=C4)CO3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3824.8	Semi standard non polar	33892256
Dihydrogenistin,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(C4=CC=C(O)C=C4)CO3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3842.6	Semi standard non polar	33892256
Dihydrogenistin,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(C4=CC=C(O)C=C4)CO3)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3816.1	Semi standard non polar	33892256
Dihydrogenistin,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3783.2	Semi standard non polar	33892256
Dihydrogenistin,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)COC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3798.4	Semi standard non polar	33892256
Dihydrogenistin,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)COC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3775.5	Semi standard non polar	33892256
Dihydrogenistin,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)CO3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3778.8	Semi standard non polar	33892256
Dihydrogenistin,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)CO3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3788.0	Semi standard non polar	33892256
Dihydrogenistin,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)CO3)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3768.4	Semi standard non polar	33892256
Dihydrogenistin,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(C4=CC=C(O)C=C4)CO3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3795.2	Semi standard non polar	33892256
Dihydrogenistin,5TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3755.4	Semi standard non polar	33892256
Dihydrogenistin,5TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2COC3=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	3752.5	Semi standard non polar	33892256
Dihydrogenistin,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)CO3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3730.8	Semi standard non polar	33892256
Dihydrogenistin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)C(O)C(O)C1O	4322.3	Semi standard non polar	33892256
Dihydrogenistin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)CO2	4355.9	Semi standard non polar	33892256
Dihydrogenistin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2COC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C=C1	4348.9	Semi standard non polar	33892256
Dihydrogenistin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)OC(CO)C(O)C1O	4355.6	Semi standard non polar	33892256
Dihydrogenistin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)C1O	4357.0	Semi standard non polar	33892256
Dihydrogenistin,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)C(O)C1O	4339.3	Semi standard non polar	33892256
Dihydrogenistin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(C4=CC=C(O)C=C4)CO3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O	4511.0	Semi standard non polar	33892256
Dihydrogenistin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(C2COC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C=C1	4452.6	Semi standard non polar	33892256
Dihydrogenistin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(C2COC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O)=C3C2=O)C=C1	4450.7	Semi standard non polar	33892256
Dihydrogenistin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(C2COC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C=C1	4443.9	Semi standard non polar	33892256
Dihydrogenistin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O	4482.5	Semi standard non polar	33892256
Dihydrogenistin,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4485.2	Semi standard non polar	33892256
Dihydrogenistin,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)C(O)C1O[Si](C)(C)C(C)(C)C	4469.9	Semi standard non polar	33892256
Dihydrogenistin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)COC3=C2)C(O)C(O)C1O	4464.0	Semi standard non polar	33892256
Dihydrogenistin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4490.6	Semi standard non polar	33892256
Dihydrogenistin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4477.2	Semi standard non polar	33892256
Dihydrogenistin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4465.1	Semi standard non polar	33892256
Dihydrogenistin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)CO2	4500.3	Semi standard non polar	33892256
Dihydrogenistin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)CO2	4496.8	Semi standard non polar	33892256
Dihydrogenistin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)CO2	4498.7	Semi standard non polar	33892256
Dihydrogenistin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(C2COC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4501.1	Semi standard non polar	33892256
Dihydrogenistin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)CO3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O	4615.3	Semi standard non polar	33892256
Dihydrogenistin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4566.1	Semi standard non polar	33892256
Dihydrogenistin,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)CO2	4567.8	Semi standard non polar	33892256
Dihydrogenistin,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)CO2	4582.0	Semi standard non polar	33892256
Dihydrogenistin,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(C2COC3=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	4627.4	Semi standard non polar	33892256
Dihydrogenistin,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)CO2	4583.7	Semi standard non polar	33892256
Dihydrogenistin,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(C2COC3=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	4602.1	Semi standard non polar	33892256
Dihydrogenistin,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(C2COC3=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	4602.1	Semi standard non polar	33892256
Dihydrogenistin,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(C2COC3=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	4558.4	Semi standard non polar	33892256
Dihydrogenistin,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(C2COC3=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	4561.3	Semi standard non polar	33892256
Dihydrogenistin,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(C2COC3=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	4571.8	Semi standard non polar	33892256
Dihydrogenistin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(C4=CC=C(O)C=C4)CO3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4594.1	Semi standard non polar	33892256
Dihydrogenistin,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4546.1	Semi standard non polar	33892256
Dihydrogenistin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(C4=CC=C(O)C=C4)CO3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4568.8	Semi standard non polar	33892256
Dihydrogenistin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(C4=CC=C(O)C=C4)CO3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4575.0	Semi standard non polar	33892256
Dihydrogenistin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4572.0	Semi standard non polar	33892256
Dihydrogenistin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)COC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4581.7	Semi standard non polar	33892256
Dihydrogenistin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)COC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4572.0	Semi standard non polar	33892256
Dihydrogenistin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4568.2	Semi standard non polar	33892256
Dihydrogenistin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4592.4	Semi standard non polar	33892256
Dihydrogenistin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)CO3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4702.6	Semi standard non polar	33892256
Dihydrogenistin,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4694.3	Semi standard non polar	33892256
Dihydrogenistin,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)CO2	4624.7	Semi standard non polar	33892256
Dihydrogenistin,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(C2COC3=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	4703.3	Semi standard non polar	33892256
Dihydrogenistin,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(C2COC3=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	4706.9	Semi standard non polar	33892256
Dihydrogenistin,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(C2COC3=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	4716.4	Semi standard non polar	33892256
Dihydrogenistin,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(C2COC3=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	4675.1	Semi standard non polar	33892256
Dihydrogenistin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)CO3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4723.2	Semi standard non polar	33892256
Dihydrogenistin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)CO3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4712.6	Semi standard non polar	33892256
Dihydrogenistin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(C4=CC=C(O)C=C4)CO3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4652.6	Semi standard non polar	33892256
Dihydrogenistin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(C4=CC=C(O)C=C4)CO3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4687.5	Semi standard non polar	33892256
Dihydrogenistin,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(C4=CC=C(O)C=C4)CO3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4641.7	Semi standard non polar	33892256
Dihydrogenistin,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4711.2	Semi standard non polar	33892256
Dihydrogenistin,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4735.8	Semi standard non polar	33892256
Dihydrogenistin,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)COC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4701.7	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 - Dihydrogenistin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0i7i-7913500000-de0e7a05154751a1ba12	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrogenistin GC-MS (3 TMS) - 70eV, Positive	splash10-000i-4830119000-a108ac57facfd5ddbc7b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrogenistin 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 - Dihydrogenistin 10V, Positive-QTOF	splash10-00y0-0290600000-e4cd5fd38a0b4900951e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrogenistin 20V, Positive-QTOF	splash10-05fr-0490000000-e852d4af281352d91d8b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrogenistin 40V, Positive-QTOF	splash10-0pi0-1950000000-dd43817c2a35f287622c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrogenistin 10V, Negative-QTOF	splash10-0089-1260900000-f7013e75155c4c04e215	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrogenistin 20V, Negative-QTOF	splash10-00di-1390100000-3d2ae291e1a05a66d62b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrogenistin 40V, Negative-QTOF	splash10-006x-4390000000-2c47968eee1a9741af64	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrogenistin 10V, Negative-QTOF	splash10-00e9-0290500000-9e9e33ba16ac6c2700aa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrogenistin 20V, Negative-QTOF	splash10-00di-2290200000-d1e511799a1fafe33752	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrogenistin 40V, Negative-QTOF	splash10-0gdl-1490000000-2118e987109f63235a7e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrogenistin 10V, Positive-QTOF	splash10-0079-0041900000-32fac6b840c6200dd89a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrogenistin 20V, Positive-QTOF	splash10-00di-0492000000-e85fbf8706402f1ec095	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrogenistin 40V, Positive-QTOF	splash10-00di-9572000000-3e2e18da61496b5d7b0b	2021-09-22	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

FDB019597

KNApSAcK ID

C00018998

Chemspider ID

10697090

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21941294

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 Dihydrogenistin (HMDB0039935)

MOL for HMDB0039935 (Dihydrogenistin)

3D MOL for HMDB0039935 (Dihydrogenistin)

3D SDF for HMDB0039935 (Dihydrogenistin)

3D-SDF for HMDB0039935 (Dihydrogenistin)

PDB for HMDB0039935 (Dihydrogenistin)

3D PDB for HMDB0039935 (Dihydrogenistin)

SMILES for HMDB0039935 (Dihydrogenistin)

INCHI for HMDB0039935 (Dihydrogenistin)

Structure for HMDB0039935 (Dihydrogenistin)

3D Structure for HMDB0039935 (Dihydrogenistin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra