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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 10:48:48 UTC

Update Date

2021-09-24 10:48:48 UTC

HMDB ID

HMDB0304572

Secondary Accession Numbers

None

Metabolite Identification

Common Name

kaempferol 7-O-neohesperidoside

Description

kaempferol 7-O-neohesperidoside belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units. kaempferol 7-O-neohesperidoside has been detected, but not quantified in, several different foods, such as ryes (Secale cereale), breakfast cereal, tartary buckwheats (Fagopyrum tataricum), spelts (Triticum spelta), and sorghums (Sorghum bicolor). This could make kaempferol 7-O-neohesperidoside a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on kaempferol 7-O-neohesperidoside.

Structure

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

  Mrv1652308141918272D          

 29 32  0  0  1  0            999 V2000
    4.9120    3.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429   -3.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8714   -1.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1473    0.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8688    1.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4545    2.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9717   -2.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2789   -0.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180   -0.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4082    0.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401    1.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9861   -1.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6180    0.0873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8082   -0.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8832    2.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1761    2.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2501   -2.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571   -2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186    0.9061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7076   -0.8890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6048    2.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786   -2.4888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1905    3.3558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357   -3.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1498   -0.8391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709    1.2548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4553   -1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6937    1.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
 11  4  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  1  0  0  0
 14 10  1  0  0  0  0
 13 14  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 16 15  2  0  0  0  0
 17  7  1  0  0  0  0
 18  8  2  0  0  0  0
 19 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 11  1  6  0  0  0
 13 20  1  0  0  0  0
 21 12  1  6  0  0  0
 14 21  1  0  0  0  0
 22 15  1  0  0  0  0
 23 19  1  0  0  0  0
 24  1  1  0  0  0  0
 24 16  1  0  0  0  0
 25  2  1  0  0  0  0
 25 17  1  0  0  0  0
 26  3  1  0  0  0  0
 26 18  1  0  0  0  0
 27 10  1  0  0  0  0
 20 27  1  0  0  0  0
 28  9  1  0  0  0  0
 21 28  1  0  0  0  0
 10 29  1  0  0  0  0
M  END

HMDB0304572
     RDKit          3D
kaempferol 7-O-neohesperidoside
 53 56  0  0  0  0  0  0  0  0999 V2000
    5.0060    1.9621    3.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6804    1.3492    2.8664 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0635    1.0031    1.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    1.2207    1.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1258    0.8646    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757    1.0636   -0.0051 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4250    1.6492   -1.2124 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120    1.0054   -1.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0092    0.2961   -2.9353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1600   -0.0096   -0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1716    0.5392    0.0379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5264    0.0057   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8715   -1.3156   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1154   -1.7903   -0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4684   -3.1165   -0.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5416   -4.0435    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0185   -0.8751   -0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2831   -1.3398   -1.2632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7118    0.4456   -1.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6903    1.2902   -1.6915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3527    2.6323   -1.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4515    0.8835   -0.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8196    0.0984    1.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3197   -0.6558    1.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919   -0.2956   -0.0272 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8915    0.2773   -0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2319    0.0604   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8324    0.4106    0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1872    0.1988    0.9534 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9303    3.0813    3.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929    1.5499    4.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    1.7856    4.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1311    1.6787    2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1896    1.6407    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3472    1.6924   -2.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7717    0.7125   -3.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5350   -0.9194   -1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2058    1.6361    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180   -1.9931    0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7726   -4.3236   -0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0621   -4.9954    0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1286   -3.6335    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5531   -2.3027   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1518    3.1235   -2.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3879    2.7896   -2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3113    3.1979   -0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2064    1.9246   -0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -1.7382    1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0168   -0.4288    2.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6732   -1.0782   -0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4156   -0.0008   -1.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8280   -0.4057   -1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7511   -0.2317    0.2392 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 11 23  1  0
 23 24  1  0
 24 25  1  0
  5 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28  3  1  0
 25  6  1  0
 25 10  1  0
 22 12  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  1
  8 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  1
 13 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 18 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 24 48  1  0
 24 49  1  0
 25 50  1  6
 26 51  1  0
 27 52  1  0
 29 53  1  0
M  END

  Mrv1652308141918272D          

 29 32  0  0  1  0            999 V2000
    4.9120    3.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429   -3.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8714   -1.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1473    0.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8688    1.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4545    2.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9717   -2.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2789   -0.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180   -0.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4082    0.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401    1.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9861   -1.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6180    0.0873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8082   -0.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8832    2.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1761    2.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2501   -2.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571   -2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186    0.9061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7076   -0.8890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6048    2.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786   -2.4888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1905    3.3558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357   -3.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1498   -0.8391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709    1.2548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4553   -1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6937    1.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
 11  4  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  1  0  0  0
 14 10  1  0  0  0  0
 13 14  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 16 15  2  0  0  0  0
 17  7  1  0  0  0  0
 18  8  2  0  0  0  0
 19 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 11  1  6  0  0  0
 13 20  1  0  0  0  0
 21 12  1  6  0  0  0
 14 21  1  0  0  0  0
 22 15  1  0  0  0  0
 23 19  1  0  0  0  0
 24  1  1  0  0  0  0
 24 16  1  0  0  0  0
 25  2  1  0  0  0  0
 25 17  1  0  0  0  0
 26  3  1  0  0  0  0
 26 18  1  0  0  0  0
 27 10  1  0  0  0  0
 20 27  1  0  0  0  0
 28  9  1  0  0  0  0
 21 28  1  0  0  0  0
 10 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304572

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(OC)=C1O)[C@H]1OC[C@@H]2[C@H](OC(O)C12)C1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O8/c1-25-14-6-10(4-5-13(14)22)19-12-9-28-20(17(12)21(24)29-19)11-7-15(26-2)18(23)16(8-11)27-3/h4-8,12,17,19-24H,9H2,1-3H3/t12-,17?,19+,20+,21?/m0/s1

> <INCHI_KEY>
DQFGZXKOVWIUGY-KGZMPSPVSA-N

> <FORMULA>
C21H24O8

> <MOLECULAR_WEIGHT>
404.415

> <EXACT_MASS>
404.147117733

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
40.93328312928209

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,3aR,6S)-6-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-ol

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.8610360309999994

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.00322196324959

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.20652043210325

> <JCHEM_PKA_STRONGEST_BASIC>
-3.836919330441518

> <JCHEM_POLAR_SURFACE_AREA>
106.84000000000002

> <JCHEM_REFRACTIVITY>
102.38649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,3aR,6S)-6-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304572
     RDKit          3D
kaempferol 7-O-neohesperidoside
 53 56  0  0  0  0  0  0  0  0999 V2000
    5.0060    1.9621    3.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6804    1.3492    2.8664 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0635    1.0031    1.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    1.2207    1.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1258    0.8646    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757    1.0636   -0.0051 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4250    1.6492   -1.2124 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120    1.0054   -1.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0092    0.2961   -2.9353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1600   -0.0096   -0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1716    0.5392    0.0379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5264    0.0057   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8715   -1.3156   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1154   -1.7903   -0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4684   -3.1165   -0.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5416   -4.0435    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0185   -0.8751   -0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2831   -1.3398   -1.2632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7118    0.4456   -1.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6903    1.2902   -1.6915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3527    2.6323   -1.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4515    0.8835   -0.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8196    0.0984    1.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3197   -0.6558    1.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919   -0.2956   -0.0272 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8915    0.2773   -0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2319    0.0604   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8324    0.4106    0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1872    0.1988    0.9534 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9303    3.0813    3.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929    1.5499    4.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    1.7856    4.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1311    1.6787    2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1896    1.6407    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3472    1.6924   -2.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7717    0.7125   -3.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5350   -0.9194   -1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2058    1.6361    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180   -1.9931    0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7726   -4.3236   -0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0621   -4.9954    0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1286   -3.6335    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5531   -2.3027   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1518    3.1235   -2.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3879    2.7896   -2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3113    3.1979   -0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2064    1.9246   -0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -1.7382    1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0168   -0.4288    2.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6732   -1.0782   -0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4156   -0.0008   -1.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8280   -0.4057   -1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7511   -0.2317    0.2392 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 11 23  1  0
 23 24  1  0
 24 25  1  0
  5 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28  3  1  0
 25  6  1  0
 25 10  1  0
 22 12  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  1
  8 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  1
 13 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 18 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 24 48  1  0
 24 49  1  0
 25 50  1  6
 26 51  1  0
 27 52  1  0
 29 53  1  0
M  END

HEADER    PROTEIN                                 14-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-AUG-19         0                                  
HETATM    1  C   UNK     0       9.169   7.011   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.760  -7.025   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.493  -2.313   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.742   1.645   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.088   2.392   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.448   3.978   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.814  -3.946   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.521  -1.613   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.634  -1.184   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.629   1.216   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.422   2.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.841  -2.406   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.887   0.163   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.375  -0.131   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.115   3.931   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.795   4.725   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.467  -4.692   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.826  -2.359   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.853  -3.899   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.075   1.691   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.188  -1.659   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.462   4.678   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.200  -4.646   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.822   6.264   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.440  -6.232   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.146  -1.566   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       3.679   2.342   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.583  -2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.295   1.986   0.000  0.00  0.00           O+0
CONECT    1   24                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4    5   11                                                       
CONECT    5    4   15                                                       
CONECT    6   11   16                                                       
CONECT    7   12   17                                                       
CONECT    8   12   18                                                       
CONECT    9   13   28                                                       
CONECT   10   14   27   29                                                  
CONECT   11    4    6   20                                                  
CONECT   12    7    8   21                                                  
CONECT   13    9   14   20                                                  
CONECT   14   10   13   21                                                  
CONECT   15    5   16   22                                                  
CONECT   16    6   15   24                                                  
CONECT   17    7   19   25                                                  
CONECT   18    8   19   26                                                  
CONECT   19   17   18   23                                                  
CONECT   20   11   13   27                                                  
CONECT   21   12   14   28                                                  
CONECT   22   15                                                            
CONECT   23   19                                                            
CONECT   24    1   16                                                       
CONECT   25    2   17                                                       
CONECT   26    3   18                                                       
CONECT   27   10   20                                                       
CONECT   28    9   21                                                       
CONECT   29   10                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0304572
HETATM    1  C1  UNL     1       5.006   1.962   3.920  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.680   1.349   2.866  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.064   1.003   1.688  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.716   1.221   1.450  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.126   0.865   0.262  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.676   1.064  -0.005  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.425   1.649  -1.212  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.412   1.005  -1.864  1.00  0.00           C  
HETATM    9  O3  UNL     1       1.009   0.296  -2.935  1.00  0.00           O  
HETATM   10  C7  UNL     1      -0.160  -0.010  -0.942  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.172   0.539   0.038  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.526   0.006  -0.296  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.872  -1.316  -0.097  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.115  -1.790  -0.410  1.00  0.00           C  
HETATM   15  O4  UNL     1      -4.468  -3.116  -0.213  1.00  0.00           O  
HETATM   16  C12 UNL     1      -3.542  -4.044   0.319  1.00  0.00           C  
HETATM   17  C13 UNL     1      -5.018  -0.875  -0.940  1.00  0.00           C  
HETATM   18  O5  UNL     1      -6.283  -1.340  -1.263  1.00  0.00           O  
HETATM   19  C14 UNL     1      -4.712   0.446  -1.152  1.00  0.00           C  
HETATM   20  O6  UNL     1      -5.690   1.290  -1.692  1.00  0.00           O  
HETATM   21  C15 UNL     1      -5.353   2.632  -1.893  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.452   0.884  -0.824  1.00  0.00           C  
HETATM   23  O7  UNL     1      -0.820   0.098   1.279  1.00  0.00           O  
HETATM   24  C17 UNL     1       0.320  -0.656   1.243  1.00  0.00           C  
HETATM   25  C18 UNL     1       0.992  -0.296  -0.027  1.00  0.00           C  
HETATM   26  C19 UNL     1       3.892   0.277  -0.717  1.00  0.00           C  
HETATM   27  C20 UNL     1       5.232   0.060  -0.481  1.00  0.00           C  
HETATM   28  C21 UNL     1       5.832   0.411   0.699  1.00  0.00           C  
HETATM   29  O8  UNL     1       7.187   0.199   0.953  1.00  0.00           O  
HETATM   30  H1  UNL     1       4.930   3.081   3.812  1.00  0.00           H  
HETATM   31  H2  UNL     1       3.993   1.550   4.049  1.00  0.00           H  
HETATM   32  H3  UNL     1       5.617   1.786   4.859  1.00  0.00           H  
HETATM   33  H4  UNL     1       3.131   1.679   2.218  1.00  0.00           H  
HETATM   34  H5  UNL     1       1.190   1.641   0.804  1.00  0.00           H  
HETATM   35  H6  UNL     1      -0.347   1.692  -2.294  1.00  0.00           H  
HETATM   36  H7  UNL     1       0.772   0.713  -3.801  1.00  0.00           H  
HETATM   37  H8  UNL     1      -0.535  -0.919  -1.458  1.00  0.00           H  
HETATM   38  H9  UNL     1      -1.206   1.636   0.038  1.00  0.00           H  
HETATM   39  H10 UNL     1      -2.118  -1.993   0.326  1.00  0.00           H  
HETATM   40  H11 UNL     1      -2.773  -4.324  -0.415  1.00  0.00           H  
HETATM   41  H12 UNL     1      -4.062  -4.995   0.622  1.00  0.00           H  
HETATM   42  H13 UNL     1      -3.129  -3.634   1.263  1.00  0.00           H  
HETATM   43  H14 UNL     1      -6.553  -2.303  -1.124  1.00  0.00           H  
HETATM   44  H15 UNL     1      -6.152   3.124  -2.501  1.00  0.00           H  
HETATM   45  H16 UNL     1      -4.388   2.790  -2.413  1.00  0.00           H  
HETATM   46  H17 UNL     1      -5.311   3.198  -0.932  1.00  0.00           H  
HETATM   47  H18 UNL     1      -3.206   1.925  -0.991  1.00  0.00           H  
HETATM   48  H19 UNL     1       0.077  -1.738   1.202  1.00  0.00           H  
HETATM   49  H20 UNL     1       1.017  -0.429   2.083  1.00  0.00           H  
HETATM   50  H21 UNL     1       1.673  -1.078  -0.420  1.00  0.00           H  
HETATM   51  H22 UNL     1       3.416  -0.001  -1.656  1.00  0.00           H  
HETATM   52  H23 UNL     1       5.828  -0.406  -1.264  1.00  0.00           H  
HETATM   53  H24 UNL     1       7.751  -0.232   0.239  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4   28
CONECT    4    5   33
CONECT    5    6   26   26
CONECT    6    7   25   34
CONECT    7    8
CONECT    8    9   10   35
CONECT    9   36
CONECT   10   11   25   37
CONECT   11   12   23   38
CONECT   12   13   13   22
CONECT   13   14   39
CONECT   14   15   17   17
CONECT   15   16
CONECT   16   40   41   42
CONECT   17   18   19
CONECT   18   43
CONECT   19   20   22   22
CONECT   20   21
CONECT   21   44   45   46
CONECT   22   47
CONECT   23   24
CONECT   24   25   48   49
CONECT   25   50
CONECT   26   27   51
CONECT   27   28   28   52
CONECT   28   29
CONECT   29   53
END

HMDB0304572
     RDKit          3D
kaempferol 7-O-neohesperidoside
 53 56  0  0  0  0  0  0  0  0999 V2000
    5.0060    1.9621    3.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6804    1.3492    2.8664 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0635    1.0031    1.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    1.2207    1.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1258    0.8646    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757    1.0636   -0.0051 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4250    1.6492   -1.2124 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120    1.0054   -1.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0092    0.2961   -2.9353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1600   -0.0096   -0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1716    0.5392    0.0379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5264    0.0057   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8715   -1.3156   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1154   -1.7903   -0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4684   -3.1165   -0.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5416   -4.0435    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0185   -0.8751   -0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2831   -1.3398   -1.2632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7118    0.4456   -1.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6903    1.2902   -1.6915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3527    2.6323   -1.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4515    0.8835   -0.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8196    0.0984    1.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3197   -0.6558    1.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919   -0.2956   -0.0272 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8915    0.2773   -0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2319    0.0604   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8324    0.4106    0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1872    0.1988    0.9534 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9303    3.0813    3.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929    1.5499    4.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    1.7856    4.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1311    1.6787    2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1896    1.6407    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3472    1.6924   -2.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7717    0.7125   -3.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5350   -0.9194   -1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2058    1.6361    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180   -1.9931    0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7726   -4.3236   -0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0621   -4.9954    0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1286   -3.6335    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5531   -2.3027   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1518    3.1235   -2.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3879    2.7896   -2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3113    3.1979   -0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2064    1.9246   -0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -1.7382    1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0168   -0.4288    2.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6732   -1.0782   -0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4156   -0.0008   -1.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8280   -0.4057   -1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7511   -0.2317    0.2392 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 11 23  1  0
 23 24  1  0
 24 25  1  0
  5 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28  3  1  0
 25  6  1  0
 25 10  1  0
 22 12  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  1
  8 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  1
 13 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 18 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 24 48  1  0
 24 49  1  0
 25 50  1  6
 26 51  1  0
 27 52  1  0
 29 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄O₈

Average Molecular Weight

404.415

Monoisotopic Molecular Weight

404.147117733

IUPAC Name

(3S,3aR,6S)-6-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-ol

Traditional Name

(3S,3aR,6S)-6-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-ol

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1O)[C@H]1OC[C@@H]2[C@H](OC(O)C12)C1=CC(OC)=C(O)C=C1

InChI Identifier

InChI=1S/C21H24O8/c1-25-14-6-10(4-5-13(14)22)19-12-9-28-20(17(12)21(24)29-19)11-7-15(26-2)18(23)16(8-11)27-3/h4-8,12,17,19-24H,9H2,1-3H3/t12-,17?,19+,20+,21?/m0/s1

InChI Key

DQFGZXKOVWIUGY-KGZMPSPVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Not Available

Direct Parent

Furanoid lignans

Alternative Parents

Substituents

Furanoid lignan
Furofuran lignan skeleton
M-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
Phenoxy compound
Methoxybenzene
Phenol ether
Furofuran
Anisole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Tetrahydrofuran
Hemiacetal
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0304572)

Food

Cereal and cereal product

Cereal

Cereal product

Cereals and cereal products (FooDB: FOOD00858)

Soy

Soy bean (FooDB: FOOD00085)

Herb and spice

Herb

Amaranth (FooDB: FOOD00288)
Teff (FooDB: FOOD00489)

Other seed

Quinoa (FooDB: FOOD00441)

Process

Not Available

Role

Not Available

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
logP	1.77	ALOGPS
logP	1.86	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	9.21	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	106.84 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	102.39 m³·mol⁻¹	ChemAxon
Polarizability	40.93 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	197.079	32859911
AllCCS	[M+H-H2O]+	194.28	32859911
AllCCS	[M+Na]+	200.403	32859911
AllCCS	[M+NH4]+	199.663	32859911
AllCCS	[M-H]-	198.57	32859911
AllCCS	[M+Na-2H]-	198.992	32859911
AllCCS	[M+HCOO]-	199.61	32859911
DeepCCS	[M-2H]-	225.11	30932474
DeepCCS	[M+Na]+	200.534	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - kaempferol 7-O-neohesperidoside 10V, Positive-QTOF	splash10-0a4i-0002900000-fd7df2968d709d903a9e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - kaempferol 7-O-neohesperidoside 20V, Positive-QTOF	splash10-0a4r-0369600000-0f45eafdedd4432135d8	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - kaempferol 7-O-neohesperidoside 40V, Positive-QTOF	splash10-0kci-0639000000-c89cc22751b6ff3ce74d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - kaempferol 7-O-neohesperidoside 10V, Negative-QTOF	splash10-0udi-0001900000-673fea10d84a1365b653	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - kaempferol 7-O-neohesperidoside 20V, Negative-QTOF	splash10-0umi-0369200000-337bbe29e1645b9d385c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - kaempferol 7-O-neohesperidoside 40V, Negative-QTOF	splash10-00b9-1194000000-7be9425e28c5031bd002	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB093512

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Kaempferol 3-O-rutinoside

METLIN ID

Not Available

PubChem Compound

157010304

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

Not Available

Showing metabocard for kaempferol 7-O-neohesperidoside (HMDB0304572)

MOL for HMDB0304572 (kaempferol 7-O-neohesperidoside)

3D MOL for HMDB0304572 (kaempferol 7-O-neohesperidoside)

3D SDF for HMDB0304572 (kaempferol 7-O-neohesperidoside)

3D-SDF for HMDB0304572 (kaempferol 7-O-neohesperidoside)

PDB for HMDB0304572 (kaempferol 7-O-neohesperidoside)

3D PDB for HMDB0304572 (kaempferol 7-O-neohesperidoside)

SMILES for HMDB0304572 (kaempferol 7-O-neohesperidoside)

INCHI for HMDB0304572 (kaempferol 7-O-neohesperidoside)

Structure for HMDB0304572 (kaempferol 7-O-neohesperidoside)

3D Structure for HMDB0304572 (kaempferol 7-O-neohesperidoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra