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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:38:02 UTC

Update Date

2022-03-07 02:52:37 UTC

HMDB ID

HMDB0030627

Secondary Accession Numbers

HMDB30627

Metabolite Identification

Common Name

5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside

Description

5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside 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. 5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside has been detected, but not quantified in, cowpeas (Vigna unguiculata) and fruits. This could make 5-hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside.

Structure

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


  Mrv0541 05061305232D          

 46 50  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    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
    5.7158    2.4750    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    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
    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
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    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
    1.4289    7.4250    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
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    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    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    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
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    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
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    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
    0.7145    6.1875    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
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
 12  1  1  0  0  0  0
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 15 11  2  0  0  0  0
 15 14  1  0  0  0  0
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 39 16  1  0  0  0  0
 40  4  1  0  0  0  0
 40 17  1  0  0  0  0
 41  5  1  0  0  0  0
 41 18  1  0  0  0  0
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 45 20  1  0  0  0  0
 45 31  1  0  0  0  0
 46 29  1  0  0  0  0
 46 30  1  0  0  0  0
M  END

HMDB0030627
     RDKit          3D
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside
 84 88  0  0  0  0  0  0  0  0999 V2000
    8.3156    2.5929    2.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9240    2.8001    2.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512    2.2769    1.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4730    1.5975    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388    1.1103   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769    1.2777   -0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372    0.7477   -1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4263    0.9575   -2.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    0.5052   -3.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5452   -0.1884   -3.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6697   -0.6727   -4.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1165   -4.9976    2.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019   -5.7487    2.3578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8819   -3.5148    1.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2021    1.7419    1.7380 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061305232D          

 46 50  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    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
    5.7158    2.4750    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    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
    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
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    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
    1.4289    7.4250    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
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    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    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    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
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    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
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    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
    0.7145    6.1875    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
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
 12  1  1  0  0  0  0
 13  2  1  0  0  0  0
 14  6  1  0  0  0  0
 14  8  2  0  0  0  0
 15 11  2  0  0  0  0
 15 14  1  0  0  0  0
 16  7  1  0  0  0  0
 17  9  2  0  0  0  0
 17 12  1  0  0  0  0
 18  8  1  0  0  0  0
 18 16  2  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 19  2  0  0  0  0
 22 13  1  0  0  0  0
 23 15  1  0  0  0  0
 23 21  1  0  0  0  0
 24 20  1  0  0  0  0
 25 22  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 12  2  0  0  0  0
 28 21  1  0  0  0  0
 29 26  1  0  0  0  0
 30 27  1  0  0  0  0
 31 29  1  0  0  0  0
 32 10  1  0  0  0  0
 33 22  1  0  0  0  0
 34 23  2  0  0  0  0
 35 24  1  0  0  0  0
 36 25  1  0  0  0  0
 37 26  1  0  0  0  0
 38 27  1  0  0  0  0
 39  3  1  0  0  0  0
 39 16  1  0  0  0  0
 40  4  1  0  0  0  0
 40 17  1  0  0  0  0
 41  5  1  0  0  0  0
 41 18  1  0  0  0  0
 42 11  1  0  0  0  0
 42 28  1  0  0  0  0
 43 13  1  0  0  0  0
 43 30  1  0  0  0  0
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 45 20  1  0  0  0  0
 45 31  1  0  0  0  0
 46 29  1  0  0  0  0
 46 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030627

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)=C2C(=O)C(=COC2=C1C)C1=CC(OC)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H38O15/c1-12-17(40-4)9-19(21-23(34)15(11-42-28(12)21)14-6-7-16(39-3)18(8-14)41-5)44-31-29(26(37)24(35)20(10-32)45-31)46-30-27(38)25(36)22(33)13(2)43-30/h6-9,11,13,20,22,24-27,29-33,35-38H,10H2,1-5H3

> <INCHI_KEY>
HBIBVIWVUMZFQY-UHFFFAOYSA-N

> <FORMULA>
C31H38O15

> <MOLECULAR_WEIGHT>
650.6244

> <EXACT_MASS>
650.221070546

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
65.52120417411126

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-4H-chromen-4-one

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
0.0824168529999984

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.719916655864093

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.100159230098244

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810925718905947

> <JCHEM_POLAR_SURFACE_AREA>
212.28999999999994

> <JCHEM_REFRACTIVITY>
155.16590000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3-(3,4-dimethoxyphenyl)-7-methoxy-8-methylchromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030627
     RDKit          3D
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside
 84 88  0  0  0  0  0  0  0  0999 V2000
    8.3156    2.5929    2.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9240    2.8001    2.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512    2.2769    1.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4730    1.5975    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388    1.1103   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769    1.2777   -0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372    0.7477   -1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4263    0.9575   -2.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    0.5052   -3.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5452   -0.1884   -3.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6697   -0.6727   -4.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9647   -0.3880   -5.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4496   -1.4000   -3.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2719   -1.8487   -4.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4278   -2.6044   -4.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174   -1.6598   -2.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232   -1.1968   -1.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1058   -1.4303   -0.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267   -2.1122    0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6658   -3.2502    1.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5904   -4.1407    1.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1165   -4.9976    2.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019   -5.7487    2.3578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8819   -3.5148    1.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4684   -4.2702    2.9334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228   -2.0715    2.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4320   -2.0390    3.6638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9357   -1.2349    1.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487   -0.1876    0.8193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1347    1.0698    1.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2021    1.7419    1.7380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2166    2.1287    0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0458    0.9132    0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8301    2.8234   -0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9092    2.9650   -1.2214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7585    2.0106   -1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2322    2.7976   -2.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6481    1.8533   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235    3.1779    0.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442   -0.4667   -1.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1250    0.0234   -0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8863   -0.2080    0.3306 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565    1.9560    0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951    2.4477    1.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2718    3.1399    2.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8948    3.3289    3.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4560    1.4772    2.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6090    2.9997    1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9493    2.9484    3.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5448    1.4733    0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8586    0.5777   -1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3163    1.5358   -2.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081   -0.4752   -6.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349   -1.0297   -5.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    0.7037   -5.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0846   -2.0242   -3.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1099   -3.5147   -3.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9736   -2.9928   -5.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6210   -2.2412   -2.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8574   -2.4610   -0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7515   -4.8753    0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9502   -4.4090    3.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319   -5.7158    2.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1663   -6.0512    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5894   -3.6592    1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0116   -3.6445    3.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8534   -1.6696    2.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0309   -1.5384    4.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3483    1.0490    1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9413    2.8148    1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9584    1.3198    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4324    0.3626    1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5503    0.2824   -0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3957    3.8412   -0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6602    3.3040   -0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354    1.0475   -1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8175    1.3696   -0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499    3.3905    1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7024    2.0895    0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3785    2.4101    3.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035    4.1131    3.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776    3.7083    2.1919 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
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 44  3  1  0
 41  7  1  0
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 28 19  1  0
 38 30  1  0
  1 47  1  0
  1 48  1  0
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  4 50  1  0
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 43 81  1  0
 46 82  1  0
 46 83  1  0
 46 84  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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.667  15.400   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.335  13.860   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000  10.780   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.335  10.780   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       1.334  11.550   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   13                                                            
CONECT    3   39                                                            
CONECT    4   40                                                            
CONECT    5   41                                                            
CONECT    6    7   14                                                       
CONECT    7    6   16                                                       
CONECT    8   14   18                                                       
CONECT    9   17   19                                                       
CONECT   10   20   32                                                       
CONECT   11   15   42                                                       
CONECT   12    1   17   28                                                  
CONECT   13    2   22   43                                                  
CONECT   14    6    8   15                                                  
CONECT   15   11   14   23                                                  
CONECT   16    7   18   39                                                  
CONECT   17    9   12   40                                                  
CONECT   18    8   16   41                                                  
CONECT   19    9   21   44                                                  
CONECT   20   10   24   45                                                  
CONECT   21   19   23   28                                                  
CONECT   22   13   25   33                                                  
CONECT   23   15   21   34                                                  
CONECT   24   20   26   35                                                  
CONECT   25   22   27   36                                                  
CONECT   26   24   29   37                                                  
CONECT   27   25   30   38                                                  
CONECT   28   12   21   42                                                  
CONECT   29   26   31   46                                                  
CONECT   30   27   43   46                                                  
CONECT   31   29   44   45                                                  
CONECT   32   10                                                            
CONECT   33   22                                                            
CONECT   34   23                                                            
CONECT   35   24                                                            
CONECT   36   25                                                            
CONECT   37   26                                                            
CONECT   38   27                                                            
CONECT   39    3   16                                                       
CONECT   40    4   17                                                       
CONECT   41    5   18                                                       
CONECT   42   11   28                                                       
CONECT   43   13   30                                                       
CONECT   44   19   31                                                       
CONECT   45   20   31                                                       
CONECT   46   29   30                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

COMPND    HMDB0030627
HETATM    1  C1  UNL     1       8.316   2.593   2.280  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.924   2.800   2.522  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.051   2.277   1.568  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.473   1.597   0.448  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.539   1.110  -0.450  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.177   1.278  -0.270  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.237   0.748  -1.245  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.426   0.957  -2.592  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.608   0.505  -3.512  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.545  -0.188  -3.143  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.670  -0.673  -4.126  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.965  -0.388  -5.551  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.450  -1.400  -3.789  1.00  0.00           C  
HETATM   14  O3  UNL     1      -1.272  -1.849  -4.812  1.00  0.00           O  
HETATM   15  C12 UNL     1      -2.428  -2.604  -4.419  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.717  -1.660  -2.438  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.123  -1.197  -1.463  1.00  0.00           C  
HETATM   18  O4  UNL     1      -0.106  -1.430  -0.150  1.00  0.00           O  
HETATM   19  C15 UNL     1      -1.127  -2.112   0.491  1.00  0.00           C  
HETATM   20  O5  UNL     1      -0.666  -3.250   1.119  1.00  0.00           O  
HETATM   21  C16 UNL     1      -1.590  -4.141   1.555  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.116  -4.998   2.710  1.00  0.00           C  
HETATM   23  O6  UNL     1       0.002  -5.749   2.358  1.00  0.00           O  
HETATM   24  C18 UNL     1      -2.882  -3.515   1.909  1.00  0.00           C  
HETATM   25  O7  UNL     1      -3.468  -4.270   2.933  1.00  0.00           O  
HETATM   26  C19 UNL     1      -2.823  -2.072   2.327  1.00  0.00           C  
HETATM   27  O8  UNL     1      -2.432  -2.039   3.664  1.00  0.00           O  
HETATM   28  C20 UNL     1      -1.936  -1.235   1.444  1.00  0.00           C  
HETATM   29  O9  UNL     1      -2.549  -0.188   0.819  1.00  0.00           O  
HETATM   30  C21 UNL     1      -2.135   1.070   1.192  1.00  0.00           C  
HETATM   31  O10 UNL     1      -3.202   1.742   1.738  1.00  0.00           O  
HETATM   32  C22 UNL     1      -4.217   2.129   0.922  1.00  0.00           C  
HETATM   33  C23 UNL     1      -5.046   0.913   0.554  1.00  0.00           C  
HETATM   34  C24 UNL     1      -3.830   2.823  -0.354  1.00  0.00           C  
HETATM   35  O11 UNL     1      -4.909   2.965  -1.221  1.00  0.00           O  
HETATM   36  C25 UNL     1      -2.758   2.011  -1.037  1.00  0.00           C  
HETATM   37  O12 UNL     1      -2.232   2.798  -2.068  1.00  0.00           O  
HETATM   38  C26 UNL     1      -1.648   1.853  -0.018  1.00  0.00           C  
HETATM   39  O13 UNL     1      -1.324   3.178   0.367  1.00  0.00           O  
HETATM   40  C27 UNL     1       1.244  -0.467  -1.829  1.00  0.00           C  
HETATM   41  C28 UNL     1       2.125   0.023  -0.879  1.00  0.00           C  
HETATM   42  O14 UNL     1       1.886  -0.208   0.331  1.00  0.00           O  
HETATM   43  C29 UNL     1       3.756   1.956   0.848  1.00  0.00           C  
HETATM   44  C30 UNL     1       4.695   2.448   1.753  1.00  0.00           C  
HETATM   45  O15 UNL     1       4.272   3.140   2.892  1.00  0.00           O  
HETATM   46  C31 UNL     1       2.895   3.329   3.100  1.00  0.00           C  
HETATM   47  H1  UNL     1       8.456   1.477   2.213  1.00  0.00           H  
HETATM   48  H2  UNL     1       8.609   3.000   1.277  1.00  0.00           H  
HETATM   49  H3  UNL     1       8.949   2.948   3.094  1.00  0.00           H  
HETATM   50  H4  UNL     1       7.545   1.473   0.318  1.00  0.00           H  
HETATM   51  H5  UNL     1       5.859   0.578  -1.330  1.00  0.00           H  
HETATM   52  H6  UNL     1       4.316   1.536  -2.875  1.00  0.00           H  
HETATM   53  H7  UNL     1       0.008  -0.475  -6.136  1.00  0.00           H  
HETATM   54  H8  UNL     1       1.735  -1.030  -5.984  1.00  0.00           H  
HETATM   55  H9  UNL     1       1.235   0.704  -5.642  1.00  0.00           H  
HETATM   56  H10 UNL     1      -3.085  -2.024  -3.746  1.00  0.00           H  
HETATM   57  H11 UNL     1      -2.110  -3.515  -3.846  1.00  0.00           H  
HETATM   58  H12 UNL     1      -2.974  -2.993  -5.309  1.00  0.00           H  
HETATM   59  H13 UNL     1      -1.621  -2.241  -2.242  1.00  0.00           H  
HETATM   60  H14 UNL     1      -1.857  -2.461  -0.266  1.00  0.00           H  
HETATM   61  H15 UNL     1      -1.751  -4.875   0.711  1.00  0.00           H  
HETATM   62  H16 UNL     1      -0.950  -4.409   3.634  1.00  0.00           H  
HETATM   63  H17 UNL     1      -1.932  -5.716   2.930  1.00  0.00           H  
HETATM   64  H18 UNL     1      -0.166  -6.051   1.411  1.00  0.00           H  
HETATM   65  H19 UNL     1      -3.589  -3.659   1.035  1.00  0.00           H  
HETATM   66  H20 UNL     1      -4.012  -3.645   3.490  1.00  0.00           H  
HETATM   67  H21 UNL     1      -3.853  -1.670   2.288  1.00  0.00           H  
HETATM   68  H22 UNL     1      -3.031  -1.538   4.248  1.00  0.00           H  
HETATM   69  H23 UNL     1      -1.178  -0.786   2.122  1.00  0.00           H  
HETATM   70  H24 UNL     1      -1.348   1.049   1.981  1.00  0.00           H  
HETATM   71  H25 UNL     1      -4.941   2.815   1.503  1.00  0.00           H  
HETATM   72  H26 UNL     1      -5.958   1.320   0.033  1.00  0.00           H  
HETATM   73  H27 UNL     1      -5.432   0.363   1.437  1.00  0.00           H  
HETATM   74  H28 UNL     1      -4.550   0.282  -0.197  1.00  0.00           H  
HETATM   75  H29 UNL     1      -3.396   3.841  -0.130  1.00  0.00           H  
HETATM   76  H30 UNL     1      -5.660   3.304  -0.678  1.00  0.00           H  
HETATM   77  H31 UNL     1      -3.135   1.047  -1.404  1.00  0.00           H  
HETATM   78  H32 UNL     1      -1.942   3.658  -1.627  1.00  0.00           H  
HETATM   79  H33 UNL     1      -0.818   1.370  -0.527  1.00  0.00           H  
HETATM   80  H34 UNL     1      -1.650   3.390   1.260  1.00  0.00           H  
HETATM   81  H35 UNL     1       2.702   2.089   0.995  1.00  0.00           H  
HETATM   82  H36 UNL     1       2.379   2.410   3.415  1.00  0.00           H  
HETATM   83  H37 UNL     1       2.704   4.113   3.879  1.00  0.00           H  
HETATM   84  H38 UNL     1       2.378   3.708   2.192  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3
CONECT    3    4    4   44
CONECT    4    5   50
CONECT    5    6    6   51
CONECT    6    7   43
CONECT    7    8    8   41
CONECT    8    9   52
CONECT    9   10
CONECT   10   11   11   40
CONECT   11   12   13
CONECT   12   53   54   55
CONECT   13   14   16   16
CONECT   14   15
CONECT   15   56   57   58
CONECT   16   17   59
CONECT   17   18   40   40
CONECT   18   19
CONECT   19   20   28   60
CONECT   20   21
CONECT   21   22   24   61
CONECT   22   23   62   63
CONECT   23   64
CONECT   24   25   26   65
CONECT   25   66
CONECT   26   27   28   67
CONECT   27   68
CONECT   28   29   69
CONECT   29   30
CONECT   30   31   38   70
CONECT   31   32
CONECT   32   33   34   71
CONECT   33   72   73   74
CONECT   34   35   36   75
CONECT   35   76
CONECT   36   37   38   77
CONECT   37   78
CONECT   38   39   79
CONECT   39   80
CONECT   40   41
CONECT   41   42   42
CONECT   43   44   44   81
CONECT   44   45
CONECT   45   46
CONECT   46   82   83   84
END

HMDB0030627
     RDKit          3D
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside
 84 88  0  0  0  0  0  0  0  0999 V2000
    8.3156    2.5929    2.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9240    2.8001    2.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512    2.2769    1.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4730    1.5975    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388    1.1103   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769    1.2777   -0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372    0.7477   -1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4263    0.9575   -2.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    0.5052   -3.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5452   -0.1884   -3.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6697   -0.6727   -4.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9647   -0.3880   -5.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4496   -1.4000   -3.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2719   -1.8487   -4.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4278   -2.6044   -4.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174   -1.6598   -2.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232   -1.1968   -1.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1058   -1.4303   -0.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267   -2.1122    0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6658   -3.2502    1.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5904   -4.1407    1.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1165   -4.9976    2.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019   -5.7487    2.3578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8819   -3.5148    1.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4684   -4.2702    2.9334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228   -2.0715    2.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4320   -2.0390    3.6638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9357   -1.2349    1.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487   -0.1876    0.8193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1347    1.0698    1.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2021    1.7419    1.7380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2166    2.1287    0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0458    0.9132    0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8301    2.8234   -0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9092    2.9650   -1.2214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7585    2.0106   -1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2322    2.7976   -2.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6481    1.8533   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235    3.1779    0.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442   -0.4667   -1.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1250    0.0234   -0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8863   -0.2080    0.3306 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565    1.9560    0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951    2.4477    1.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2718    3.1399    2.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8948    3.3289    3.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4560    1.4772    2.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6090    2.9997    1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9493    2.9484    3.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5448    1.4733    0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8586    0.5777   -1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3163    1.5358   -2.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081   -0.4752   -6.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349   -1.0297   -5.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    0.7037   -5.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0846   -2.0242   -3.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1099   -3.5147   -3.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9736   -2.9928   -5.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6210   -2.2412   -2.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8574   -2.4610   -0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7515   -4.8753    0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9502   -4.4090    3.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319   -5.7158    2.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1663   -6.0512    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5894   -3.6592    1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0116   -3.6445    3.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8534   -1.6696    2.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0309   -1.5384    4.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1784   -0.7860    2.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483    1.0490    1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9413    2.8148    1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9584    1.3198    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4324    0.3626    1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5503    0.2824   -0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3957    3.8412   -0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6602    3.3040   -0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354    1.0475   -1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9422    3.6577   -1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175    1.3696   -0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499    3.3905    1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7024    2.0895    0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3785    2.4101    3.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035    4.1131    3.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776    3.7083    2.1919 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
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  6 43  1  0
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 46 84  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-O-neohesperidoside	HMDB

Chemical Formula

C₃₁H₃₈O₁₅

Average Molecular Weight

650.6244

Monoisotopic Molecular Weight

650.221070546

IUPAC Name

5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-4H-chromen-4-one

Traditional Name

5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3-(3,4-dimethoxyphenyl)-7-methoxy-8-methylchromen-4-one

CAS Registry Number

87611-94-7

SMILES

COC1=CC(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)=C2C(=O)C(=COC2=C1C)C1=CC(OC)=C(OC)C=C1

InChI Identifier

InChI=1S/C31H38O15/c1-12-17(40-4)9-19(21-23(34)15(11-42-28(12)21)14-6-7-16(39-3)18(8-14)41-5)44-31-29(26(37)24(35)20(10-32)45-31)46-30-27(38)25(36)22(33)13(2)43-30/h6-9,11,13,20,22,24-27,29-33,35-38H,10H2,1-5H3

InChI Key

HBIBVIWVUMZFQY-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-5-o-glycoside
3p-methoxyisoflavone
4p-o-methylisoflavone
7-o-methylisoflavone
Isoflavone
Phenolic glycoside
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
O-dimethoxybenzene
Dimethoxybenzene
1-benzopyran
Phenol ether
Anisole
Methoxybenzene
Phenoxy compound
Pyranone
Alkyl aryl ether
Pyran
Benzenoid
Oxane
Monocyclic benzene moiety
Vinylogous ester
Heteroaromatic compound
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Organic oxide
Primary alcohol
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030627)
Cytoplasm (HMDB: HMDB0030627)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030627)

Source

Endogenous

Endogenous (HMDB: HMDB0030627)

Plant

Plant (HMDB: HMDB0030627)
Fabaceae (HMDB: HMDB0030627)

Exogenous

Food

Food (HMDB: HMDB0030627)

Pulse

Pea

Cowpea (FooDB: FOOD00202)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0030627)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	184 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.89 g/L	ALOGPS
logP	0.59	ALOGPS
logP	0.082	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	12.1	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	212.29 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	155.17 m³·mol⁻¹	ChemAxon
Polarizability	65.52 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	247.629	31661259
DarkChem	[M-H]-	244.984	31661259
DeepCCS	[M+H]+	235.346	30932474
DeepCCS	[M-H]-	233.521	30932474
DeepCCS	[M-2H]-	266.763	30932474
DeepCCS	[M+Na]+	240.952	30932474
AllCCS	[M+H]+	243.7	32859911
AllCCS	[M+H-H2O]+	242.7	32859911
AllCCS	[M+NH4]+	244.5	32859911
AllCCS	[M+Na]+	244.8	32859911
AllCCS	[M-H]-	238.7	32859911
AllCCS	[M+Na-2H]-	241.7	32859911
AllCCS	[M+HCOO]-	245.2	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.	5.54 minutes	32390414
Predicted by Siyang on May 30, 2022	11.5247 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.83 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	141.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2222.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	199.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	153.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	195.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	88.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	343.7 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	453.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	427.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	817.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	440.9 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	1330.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	308.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	298.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	377.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	297.2 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	56.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside	COC1=CC(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)=C2C(=O)C(=COC2=C1C)C1=CC(OC)=C(OC)C=C1	5175.0	Standard polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside	COC1=CC(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)=C2C(=O)C(=COC2=C1C)C1=CC(OC)=C(OC)C=C1	4952.8	Standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside	COC1=CC(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)=C2C(=O)C(=COC2=C1C)C1=CC(OC)=C(OC)C=C1	5795.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,1TMS,isomer #1	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)=C3C2=O)C=C1OC	5285.6	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,1TMS,isomer #2	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)=C3C2=O)C=C1OC	5269.6	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,1TMS,isomer #3	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C3C2=O)C=C1OC	5272.4	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,1TMS,isomer #4	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3C2=O)C=C1OC	5267.7	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,1TMS,isomer #5	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3C2=O)C=C1OC	5215.6	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,1TMS,isomer #6	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3C2=O)C=C1OC	5234.8	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,2TMS,isomer #1	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)=C3C2=O)C=C1OC	5163.8	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,2TMS,isomer #10	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3C2=O)C=C1OC	5093.1	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,2TMS,isomer #11	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3C2=O)C=C1OC	5028.8	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,2TMS,isomer #12	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3C2=O)C=C1OC	5063.6	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,2TMS,isomer #13	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3C2=O)C=C1OC	5058.9	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,2TMS,isomer #14	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3C2=O)C=C1OC	5071.2	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,2TMS,isomer #15	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C2=O)C=C1OC	5072.0	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,2TMS,isomer #2	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C3C2=O)C=C1OC	5116.0	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,2TMS,isomer #3	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3C2=O)C=C1OC	5125.8	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,2TMS,isomer #4	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3C2=O)C=C1OC	5059.9	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,2TMS,isomer #5	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3C2=O)C=C1OC	5092.6	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,2TMS,isomer #6	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C3C2=O)C=C1OC	5116.3	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,2TMS,isomer #7	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3C2=O)C=C1OC	5098.5	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,2TMS,isomer #8	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3C2=O)C=C1OC	5035.5	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,2TMS,isomer #9	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3C2=O)C=C1OC	5071.2	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,3TMS,isomer #1	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C3C2=O)C=C1OC	4990.4	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,3TMS,isomer #10	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C2=O)C=C1OC	4902.7	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,3TMS,isomer #11	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3C2=O)C=C1OC	4915.5	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,3TMS,isomer #12	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3C2=O)C=C1OC	4844.2	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,3TMS,isomer #13	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3C2=O)C=C1OC	4887.0	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,3TMS,isomer #14	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3C2=O)C=C1OC	4866.4	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,3TMS,isomer #15	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3C2=O)C=C1OC	4878.2	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,3TMS,isomer #16	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C2=O)C=C1OC	4865.3	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,3TMS,isomer #17	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3C2=O)C=C1OC	4866.4	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,3TMS,isomer #18	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3C2=O)C=C1OC	4874.3	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,3TMS,isomer #19	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C2=O)C=C1OC	4859.5	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,3TMS,isomer #2	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3C2=O)C=C1OC	4976.5	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,3TMS,isomer #20	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C2=O)C=C1OC	4918.2	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,3TMS,isomer #3	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3C2=O)C=C1OC	4893.4	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,3TMS,isomer #4	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3C2=O)C=C1OC	4942.4	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,3TMS,isomer #5	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3C2=O)C=C1OC	4944.5	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,3TMS,isomer #6	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3C2=O)C=C1OC	4865.5	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,3TMS,isomer #7	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3C2=O)C=C1OC	4907.0	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,3TMS,isomer #8	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3C2=O)C=C1OC	4908.3	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,3TMS,isomer #9	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3C2=O)C=C1OC	4922.9	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,1TBDMS,isomer #1	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)=C3C2=O)C=C1OC	5498.0	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,1TBDMS,isomer #2	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)=C3C2=O)C=C1OC	5505.9	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,1TBDMS,isomer #3	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C3C2=O)C=C1OC	5505.3	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,1TBDMS,isomer #4	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3C2=O)C=C1OC	5506.4	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,1TBDMS,isomer #5	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3C2=O)C=C1OC	5453.7	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,1TBDMS,isomer #6	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1OC	5458.6	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,2TBDMS,isomer #1	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)=C3C2=O)C=C1OC	5556.6	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,2TBDMS,isomer #10	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3C2=O)C=C1OC	5525.9	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,2TBDMS,isomer #11	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3C2=O)C=C1OC	5461.0	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,2TBDMS,isomer #12	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1OC	5466.8	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,2TBDMS,isomer #13	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=C3C2=O)C=C1OC	5486.6	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,2TBDMS,isomer #14	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1OC	5481.1	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,2TBDMS,isomer #15	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1OC	5472.4	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,2TBDMS,isomer #2	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C3C2=O)C=C1OC	5540.7	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,2TBDMS,isomer #3	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3C2=O)C=C1OC	5541.6	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,2TBDMS,isomer #4	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3C2=O)C=C1OC	5471.0	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,2TBDMS,isomer #5	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1OC	5482.2	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,2TBDMS,isomer #6	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O)C4O)=C3C2=O)C=C1OC	5532.2	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,2TBDMS,isomer #7	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3C2=O)C=C1OC	5525.0	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,2TBDMS,isomer #8	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3C2=O)C=C1OC	5462.8	Semi standard non polar	33892256
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside,2TBDMS,isomer #9	COC1=CC=C(C2=COC3=C(C)C(OC)=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1OC	5466.6	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 - 5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-05ar-9311136000-33e97756a46df8ed8333	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-17	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 - 5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside 10V, Positive-QTOF	splash10-0006-0209536000-14798fe88be0a9ba6eeb	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside 20V, Positive-QTOF	splash10-0006-0109210000-bf34d679a4f3de515e7d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside 40V, Positive-QTOF	splash10-01r6-1409200000-bc879c68fed14031b5b5	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside 10V, Negative-QTOF	splash10-0005-3408449000-fad5aa92995b8f7bf5a2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside 20V, Negative-QTOF	splash10-01rg-2509412000-32b431f418d23871e934	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside 40V, Negative-QTOF	splash10-002f-6419000000-6f5d8f4c365cc203f463	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside 10V, Negative-QTOF	splash10-0002-0000109000-05b753e3b7d11e3d8c1c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside 20V, Negative-QTOF	splash10-052u-3402591000-2a131194307cc931617d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside 40V, Negative-QTOF	splash10-002f-8167940000-423c7e10916194f6a209	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside 10V, Positive-QTOF	splash10-0a4l-0108391000-8ed5e13aa3687847bb67	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside 20V, Positive-QTOF	splash10-000f-0309720000-fd4a7f418e6fbad26e5c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside 40V, Positive-QTOF	splash10-0553-9406751000-f04ea0f554ed9213a745	2021-09-23	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

FDB002527

KNApSAcK ID

C00010153

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751059

PDB ID

Not Available

ChEBI ID

168866

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.. .

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside → 6-({2-[(2-{[3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-4-oxo-4H-chromen-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-methyloxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside → 6-({2-[(2-{[3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-4-oxo-4H-chromen-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,5-dihydroxy-6-methyloxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside → 6-({6-[(2-{[3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-4-oxo-4H-chromen-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside → 6-[(2-{[3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-4-oxo-4H-chromen-5-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside → 6-[(6-{[3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-4-oxo-4H-chromen-5-yl]oxy}-4-hydroxy-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details
5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside → 6-[(6-{[3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-4-oxo-4H-chromen-5-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Showing metabocard for 5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside (HMDB0030627)

MOL for HMDB0030627 (5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside)

3D MOL for HMDB0030627 (5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside)

3D SDF for HMDB0030627 (5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside)

3D-SDF for HMDB0030627 (5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside)

PDB for HMDB0030627 (5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside)

3D PDB for HMDB0030627 (5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside)

SMILES for HMDB0030627 (5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside)

INCHI for HMDB0030627 (5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside)

Structure for HMDB0030627 (5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside)

3D Structure for HMDB0030627 (5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions