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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 19:22:46 UTC

Update Date

2021-09-23 19:22:46 UTC

HMDB ID

HMDB0302645

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Kaempferol 3-O-neohesperidoside

Description

Kaempferol 3-o-neohesperidoside is a member of the class of compounds known as flavonoid-3-o-glycosides. Flavonoid-3-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Kaempferol 3-o-neohesperidoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-o-neohesperidoside can be found in soy bean, which makes kaempferol 3-o-neohesperidoside a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241220542D          

 42 46  0  0  1  0            999 V2000
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  1  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   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
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 11 38  1  1  0  0  0
 10 39  1  6  0  0  0
  5 40  1  1  0  0  0
  4 41  1  1  0  0  0
  3 42  1  6  0  0  0
M  END

HMDB0302645
     RDKit          3D
Kaempferol 3-O-neohesperidoside
 72 76  0  0  0  0  0  0  0  0999 V2000
    2.9506   -0.7780    2.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207    0.7211    2.2918 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3099    1.1425    1.3761 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194    0.9167    0.0400 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5888    1.2228   -0.8004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1083    0.2210   -1.5830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2891   -0.2309   -1.2274 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.6824    0.4367    0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6318   -0.3789    1.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5184   -1.8223    1.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7044   -2.5329    1.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9459    2.5441    0.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2290   -0.5076   -3.7405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9087    0.2230   -4.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273    0.3916   -3.0577 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4919   -0.0370   -3.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8120    1.7730   -0.3815 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4831    1.0877   -1.3845 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7259    1.9949    0.8094 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.5117    0.9961    2.8315 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0662   -2.1366   -3.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
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 41 71  1  6
 42 72  1  0
M  END


  Mrv0541 02241220542D          

 42 46  0  0  1  0            999 V2000
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.4289   -4.1250    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
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  6  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  2  0  0  0  0
 23 27  1  0  0  0  0
 21 28  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 32 35  1  0  0  0  0
 12 36  1  6  0  0  0
 36 37  1  0  0  0  0
 11 38  1  1  0  0  0
 10 39  1  6  0  0  0
  5 40  1  1  0  0  0
  4 41  1  1  0  0  0
  3 42  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0302645

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O15/c1-9-17(32)20(35)22(37)26(38-9)42-25-21(36)18(33)15(8-28)40-27(25)41-24-19(34)16-13(31)6-12(30)7-14(16)39-23(24)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,25-33,35-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,25+,26-,27-/m0/s1

> <INCHI_KEY>
OHOBPOYHROOXEI-JWMUNMLDSA-N

> <FORMULA>
C27H30O15

> <MOLECULAR_WEIGHT>
594.5181

> <EXACT_MASS>
594.15847029

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
56.82291299277188

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
0.05

> <JCHEM_LOGP>
-0.5651956533333328

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.440184613518346

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.4338888649579715

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294490695

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999996

> <JCHEM_REFRACTIVITY>
138.16420000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302645
     RDKit          3D
Kaempferol 3-O-neohesperidoside
 72 76  0  0  0  0  0  0  0  0999 V2000
    2.9506   -0.7780    2.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207    0.7211    2.2918 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3099    1.1425    1.3761 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194    0.9167    0.0400 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5888    1.2228   -0.8004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1083    0.2210   -1.5830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2891   -0.2309   -1.2274 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5031   -0.0457    0.1328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824    0.4367    0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6318   -0.3789    1.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5184   -1.8223    1.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7044   -2.5329    1.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7396   -3.8910    1.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5922   -4.6410    1.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6270   -6.0275    1.6813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -3.9573    1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3928   -2.5659    1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7391    0.2099    1.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9185    1.5036    1.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0907    2.0444    2.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3275    3.3943    2.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5162    3.9372    2.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4191    4.2866    1.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2163    3.7669    1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3224    4.6649    0.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9850    2.3929    1.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370    1.8384    0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9459    2.5441    0.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5108   -1.5215   -1.6614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1336   -1.7406   -2.9648 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8782   -2.8547   -3.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673   -4.0728   -2.6675 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290   -0.5076   -3.7405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9087    0.2230   -4.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273    0.3916   -3.0577 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4919   -0.0370   -3.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8120    1.7730   -0.3815 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4831    1.0877   -1.3845 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7259    1.9949    0.8094 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0397    2.2451    0.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6131    0.8465    1.7895 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5117    0.9961    2.8315 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3944   -1.2825    1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923   -1.1267    3.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8739   -0.9745    2.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0673    1.2539    3.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538   -0.1367   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566   -0.6804   -1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707    0.3763   -1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6150   -1.9599    1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6756   -4.3786    1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5126   -6.4733    1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5173   -4.5294    1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560   -2.0995    0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8145    1.3625    2.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2634    4.0345    2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5791    5.3563    1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4625    4.5364    0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0662   -2.1366   -3.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258   -2.6901   -2.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493   -3.0158   -4.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1078   -3.8555   -1.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6728   -0.8769   -4.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3468   -0.2069   -4.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088    1.4224   -3.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915   -0.4235   -4.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378    2.7265   -0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4887    1.5828   -2.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3579    2.9021    1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2107    3.1786    0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8616   -0.0769    1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4477    0.9951    2.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 10 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
  7 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
  4 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41  2  1  0
 35  6  1  0
 27  9  1  0
 17 11  1  0
 26 19  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  1
  4 47  1  1
  6 48  1  1
  7 49  1  6
 12 50  1  0
 13 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 20 55  1  0
 22 56  1  0
 23 57  1  0
 25 58  1  0
 30 59  1  6
 31 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  6
 34 64  1  0
 35 65  1  1
 36 66  1  0
 37 67  1  6
 38 68  1  0
 39 69  1  1
 40 70  1  0
 41 71  1  6
 42 72  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -8.002  -7.700   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   42                                                  
CONECT    4    3    5   41                                                  
CONECT    5    4    6   40                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   39                                                  
CONECT   11   10   12   38                                                  
CONECT   12   11   13   36                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18   29                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   19   25                                                  
CONECT   25   24   16   26                                                  
CONECT   26   25                                                            
CONECT   27   23                                                            
CONECT   28   21                                                            
CONECT   29   17   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   32                                                            
CONECT   36   12   37                                                       
CONECT   37   36                                                            
CONECT   38   11                                                            
CONECT   39   10                                                            
CONECT   40    5                                                            
CONECT   41    4                                                            
CONECT   42    3                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0302645
HETATM    1  C1  UNL     1       2.951  -0.778   2.511  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.221   0.721   2.292  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.310   1.143   1.376  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.619   0.917   0.040  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.589   1.223  -0.800  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.108   0.221  -1.583  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.289  -0.231  -1.227  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.503  -0.046   0.133  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.682   0.437   0.681  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.632  -0.379   1.191  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.518  -1.822   1.245  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.704  -2.533   1.509  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.740  -3.891   1.650  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.592  -4.641   1.538  1.00  0.00           C  
HETATM   15  O4  UNL     1      -2.627  -6.027   1.681  1.00  0.00           O  
HETATM   16  C12 UNL     1      -1.429  -3.957   1.281  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.393  -2.566   1.137  1.00  0.00           C  
HETATM   18  O5  UNL     1      -3.739   0.210   1.673  1.00  0.00           O  
HETATM   19  C14 UNL     1      -3.918   1.504   1.668  1.00  0.00           C  
HETATM   20  C15 UNL     1      -5.091   2.044   2.185  1.00  0.00           C  
HETATM   21  C16 UNL     1      -5.327   3.394   2.204  1.00  0.00           C  
HETATM   22  O6  UNL     1      -6.516   3.937   2.729  1.00  0.00           O  
HETATM   23  C17 UNL     1      -4.419   4.287   1.713  1.00  0.00           C  
HETATM   24  C18 UNL     1      -3.216   3.767   1.180  1.00  0.00           C  
HETATM   25  O7  UNL     1      -2.322   4.665   0.695  1.00  0.00           O  
HETATM   26  C19 UNL     1      -2.985   2.393   1.165  1.00  0.00           C  
HETATM   27  C20 UNL     1      -1.837   1.838   0.659  1.00  0.00           C  
HETATM   28  O8  UNL     1      -0.946   2.544   0.189  1.00  0.00           O  
HETATM   29  O9  UNL     1      -0.511  -1.522  -1.661  1.00  0.00           O  
HETATM   30  C21 UNL     1      -0.134  -1.741  -2.965  1.00  0.00           C  
HETATM   31  C22 UNL     1       0.878  -2.855  -3.139  1.00  0.00           C  
HETATM   32  O10 UNL     1       0.367  -4.073  -2.668  1.00  0.00           O  
HETATM   33  C23 UNL     1       0.229  -0.508  -3.741  1.00  0.00           C  
HETATM   34  O11 UNL     1      -0.909   0.223  -4.088  1.00  0.00           O  
HETATM   35  C24 UNL     1       1.227   0.392  -3.058  1.00  0.00           C  
HETATM   36  O12 UNL     1       2.492  -0.037  -3.460  1.00  0.00           O  
HETATM   37  C25 UNL     1       3.812   1.773  -0.381  1.00  0.00           C  
HETATM   38  O13 UNL     1       4.483   1.088  -1.385  1.00  0.00           O  
HETATM   39  C26 UNL     1       4.726   1.995   0.809  1.00  0.00           C  
HETATM   40  O14 UNL     1       6.040   2.245   0.428  1.00  0.00           O  
HETATM   41  C27 UNL     1       4.613   0.847   1.790  1.00  0.00           C  
HETATM   42  O15 UNL     1       5.512   0.996   2.832  1.00  0.00           O  
HETATM   43  H1  UNL     1       3.394  -1.282   1.613  1.00  0.00           H  
HETATM   44  H2  UNL     1       3.392  -1.127   3.452  1.00  0.00           H  
HETATM   45  H3  UNL     1       1.874  -0.975   2.506  1.00  0.00           H  
HETATM   46  H4  UNL     1       3.067   1.254   3.258  1.00  0.00           H  
HETATM   47  H5  UNL     1       2.954  -0.137  -0.027  1.00  0.00           H  
HETATM   48  H6  UNL     1       1.757  -0.680  -1.320  1.00  0.00           H  
HETATM   49  H7  UNL     1      -1.071   0.376  -1.775  1.00  0.00           H  
HETATM   50  H8  UNL     1      -4.615  -1.960   1.598  1.00  0.00           H  
HETATM   51  H9  UNL     1      -4.676  -4.379   1.852  1.00  0.00           H  
HETATM   52  H10 UNL     1      -3.513  -6.473   1.869  1.00  0.00           H  
HETATM   53  H11 UNL     1      -0.517  -4.529   1.189  1.00  0.00           H  
HETATM   54  H12 UNL     1      -0.456  -2.099   0.961  1.00  0.00           H  
HETATM   55  H13 UNL     1      -5.815   1.363   2.575  1.00  0.00           H  
HETATM   56  H14 UNL     1      -7.263   4.035   2.024  1.00  0.00           H  
HETATM   57  H15 UNL     1      -4.579   5.356   1.715  1.00  0.00           H  
HETATM   58  H16 UNL     1      -1.463   4.536   0.297  1.00  0.00           H  
HETATM   59  H17 UNL     1      -1.066  -2.137  -3.475  1.00  0.00           H  
HETATM   60  H18 UNL     1       1.826  -2.690  -2.608  1.00  0.00           H  
HETATM   61  H19 UNL     1       1.049  -3.016  -4.227  1.00  0.00           H  
HETATM   62  H20 UNL     1      -0.108  -3.855  -1.820  1.00  0.00           H  
HETATM   63  H21 UNL     1       0.673  -0.877  -4.705  1.00  0.00           H  
HETATM   64  H22 UNL     1      -1.347  -0.207  -4.888  1.00  0.00           H  
HETATM   65  H23 UNL     1       1.009   1.422  -3.405  1.00  0.00           H  
HETATM   66  H24 UNL     1       2.491  -0.423  -4.366  1.00  0.00           H  
HETATM   67  H25 UNL     1       3.438   2.727  -0.757  1.00  0.00           H  
HETATM   68  H26 UNL     1       4.489   1.583  -2.251  1.00  0.00           H  
HETATM   69  H27 UNL     1       4.358   2.902   1.328  1.00  0.00           H  
HETATM   70  H28 UNL     1       6.211   3.179   0.199  1.00  0.00           H  
HETATM   71  H29 UNL     1       4.862  -0.077   1.205  1.00  0.00           H  
HETATM   72  H30 UNL     1       6.448   0.995   2.537  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   41   46
CONECT    3    4
CONECT    4    5   37   47
CONECT    5    6
CONECT    6    7   35   48
CONECT    7    8   29   49
CONECT    8    9
CONECT    9   10   10   27
CONECT   10   11   18
CONECT   11   12   12   17
CONECT   12   13   50
CONECT   13   14   14   51
CONECT   14   15   16
CONECT   15   52
CONECT   16   17   17   53
CONECT   17   54
CONECT   18   19
CONECT   19   20   20   26
CONECT   20   21   55
CONECT   21   22   23   23
CONECT   22   56
CONECT   23   24   57
CONECT   24   25   26   26
CONECT   25   58
CONECT   26   27
CONECT   27   28   28
CONECT   29   30
CONECT   30   31   33   59
CONECT   31   32   60   61
CONECT   32   62
CONECT   33   34   35   63
CONECT   34   64
CONECT   35   36   65
CONECT   36   66
CONECT   37   38   39   67
CONECT   38   68
CONECT   39   40   41   69
CONECT   40   70
CONECT   41   42   71
CONECT   42   72
END

HMDB0302645
     RDKit          3D
Kaempferol 3-O-neohesperidoside
 72 76  0  0  0  0  0  0  0  0999 V2000
    2.9506   -0.7780    2.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207    0.7211    2.2918 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3099    1.1425    1.3761 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194    0.9167    0.0400 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5888    1.2228   -0.8004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1083    0.2210   -1.5830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2891   -0.2309   -1.2274 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5031   -0.0457    0.1328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824    0.4367    0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6318   -0.3789    1.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5184   -1.8223    1.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7044   -2.5329    1.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7396   -3.8910    1.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5922   -4.6410    1.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6270   -6.0275    1.6813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -3.9573    1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3928   -2.5659    1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7391    0.2099    1.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9185    1.5036    1.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0907    2.0444    2.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3275    3.3943    2.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5162    3.9372    2.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4191    4.2866    1.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2163    3.7669    1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3224    4.6649    0.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9850    2.3929    1.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370    1.8384    0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9459    2.5441    0.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5108   -1.5215   -1.6614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1336   -1.7406   -2.9648 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8782   -2.8547   -3.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673   -4.0728   -2.6675 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290   -0.5076   -3.7405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9087    0.2230   -4.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273    0.3916   -3.0577 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4919   -0.0370   -3.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8120    1.7730   -0.3815 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4831    1.0877   -1.3845 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7259    1.9949    0.8094 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0397    2.2451    0.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6131    0.8465    1.7895 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5117    0.9961    2.8315 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3944   -1.2825    1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923   -1.1267    3.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8739   -0.9745    2.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0673    1.2539    3.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538   -0.1367   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566   -0.6804   -1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707    0.3763   -1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6150   -1.9599    1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6756   -4.3786    1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5126   -6.4733    1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5173   -4.5294    1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560   -2.0995    0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8145    1.3625    2.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2634    4.0345    2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5791    5.3563    1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4625    4.5364    0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0662   -2.1366   -3.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258   -2.6901   -2.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493   -3.0158   -4.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1078   -3.8555   -1.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6728   -0.8769   -4.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3468   -0.2069   -4.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088    1.4224   -3.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915   -0.4235   -4.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378    2.7265   -0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4887    1.5828   -2.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3579    2.9021    1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2107    3.1786    0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8616   -0.0769    1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4477    0.9951    2.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 10 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
  7 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
  4 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41  2  1  0
 35  6  1  0
 27  9  1  0
 17 11  1  0
 26 19  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  1
  4 47  1  1
  6 48  1  1
  7 49  1  6
 12 50  1  0
 13 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 20 55  1  0
 22 56  1  0
 23 57  1  0
 25 58  1  0
 30 59  1  6
 31 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  6
 34 64  1  0
 35 65  1  1
 36 66  1  0
 37 67  1  6
 38 68  1  0
 39 69  1  1
 40 70  1  0
 41 71  1  6
 42 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Kaempferol 3-O-neohesperidoside	MeSH

Chemical Formula

C₂₇H₃₀O₁₅

Average Molecular Weight

594.5181

Monoisotopic Molecular Weight

594.15847029

IUPAC Name

3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

Traditional Name

3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C27H30O15/c1-9-17(32)20(35)22(37)26(38-9)42-25-21(36)18(33)15(8-28)40-27(25)41-24-19(34)16-13(31)6-12(30)7-14(16)39-23(24)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,25-33,35-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,25+,26-,27-/m0/s1

InChI Key

OHOBPOYHROOXEI-JWMUNMLDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Oligosaccharide
Flavonoid-3-o-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Flavone
O-glycosyl compound
Chromone
Glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Monocyclic benzene moiety
Oxane
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Primary alcohol
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Soy bean (FooDB: FOOD00085)

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	0.05	ALOGPS
logP	-0.57	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	245.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	138.16 m³·mol⁻¹	ChemAxon
Polarizability	56.82 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
AllCCS	[M+H]+	230.222	32859911
AllCCS	[M+H-H2O]+	228.88	32859911
AllCCS	[M+Na]+	231.773	32859911
AllCCS	[M+NH4]+	231.432	32859911
AllCCS	[M-H]-	225.612	32859911
AllCCS	[M+Na-2H]-	227.552	32859911
AllCCS	[M+HCOO]-	229.826	32859911
DeepCCS	[M+H]+	225.483	30932474
DeepCCS	[M-H]-	223.378	30932474
DeepCCS	[M-2H]-	257.201	30932474
DeepCCS	[M+Na]+	231.564	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Kaempferol 3-O-neohesperidoside,2TMS,isomer #5	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4893.3	Semi standard non polar	33892256
Kaempferol 3-O-neohesperidoside,2TMS,isomer #5	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4502.1	Standard non polar	33892256
Kaempferol 3-O-neohesperidoside,2TMS,isomer #5	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	7283.0	Standard polar	33892256
Kaempferol 3-O-neohesperidoside,3TMS,isomer #10	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4813.8	Semi standard non polar	33892256
Kaempferol 3-O-neohesperidoside,3TMS,isomer #10	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4438.1	Standard non polar	33892256
Kaempferol 3-O-neohesperidoside,3TMS,isomer #10	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	6677.5	Standard polar	33892256
Kaempferol 3-O-neohesperidoside,3TMS,isomer #15	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4788.8	Semi standard non polar	33892256
Kaempferol 3-O-neohesperidoside,3TMS,isomer #15	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4418.9	Standard non polar	33892256
Kaempferol 3-O-neohesperidoside,3TMS,isomer #15	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	6716.3	Standard polar	33892256
Kaempferol 3-O-neohesperidoside,3TMS,isomer #19	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4840.3	Semi standard non polar	33892256
Kaempferol 3-O-neohesperidoside,3TMS,isomer #19	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4452.9	Standard non polar	33892256
Kaempferol 3-O-neohesperidoside,3TMS,isomer #19	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	6757.4	Standard polar	33892256
Kaempferol 3-O-neohesperidoside,3TMS,isomer #23	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4808.5	Semi standard non polar	33892256
Kaempferol 3-O-neohesperidoside,3TMS,isomer #23	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4412.6	Standard non polar	33892256
Kaempferol 3-O-neohesperidoside,3TMS,isomer #23	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	6667.4	Standard polar	33892256
Kaempferol 3-O-neohesperidoside,3TMS,isomer #24	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4794.7	Semi standard non polar	33892256
Kaempferol 3-O-neohesperidoside,3TMS,isomer #24	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4418.7	Standard non polar	33892256
Kaempferol 3-O-neohesperidoside,3TMS,isomer #24	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	6616.4	Standard polar	33892256
Kaempferol 3-O-neohesperidoside,3TMS,isomer #25	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4820.7	Semi standard non polar	33892256
Kaempferol 3-O-neohesperidoside,3TMS,isomer #25	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4423.5	Standard non polar	33892256
Kaempferol 3-O-neohesperidoside,3TMS,isomer #25	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	6637.2	Standard polar	33892256
Kaempferol 3-O-neohesperidoside,3TMS,isomer #4	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4812.6	Semi standard non polar	33892256
Kaempferol 3-O-neohesperidoside,3TMS,isomer #4	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4441.7	Standard non polar	33892256
Kaempferol 3-O-neohesperidoside,3TMS,isomer #4	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	6589.2	Standard polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #12	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4775.8	Semi standard non polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #12	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4399.1	Standard non polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #12	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	6263.6	Standard polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #16	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4740.9	Semi standard non polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #16	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4366.2	Standard non polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #16	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	6199.5	Standard polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #17	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4724.9	Semi standard non polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #17	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4368.6	Standard non polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #17	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	6168.9	Standard polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #18	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4755.2	Semi standard non polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #18	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4376.4	Standard non polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #18	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	6160.8	Standard polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #23	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4690.9	Semi standard non polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #23	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4371.2	Standard non polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #23	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	6269.4	Standard polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #27	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4775.0	Semi standard non polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #27	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4402.7	Standard non polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #27	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	6315.3	Standard polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #3	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4731.7	Semi standard non polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #3	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4384.2	Standard non polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #3	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	6215.7	Standard polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #31	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4734.7	Semi standard non polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #31	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4368.9	Standard non polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #31	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	6245.4	Standard polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #32	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4714.5	Semi standard non polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #32	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4373.5	Standard non polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #32	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	6206.4	Standard polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #33	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4750.4	Semi standard non polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #33	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4379.0	Standard non polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #33	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	6205.7	Standard polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #37	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4752.9	Semi standard non polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #37	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4381.1	Standard non polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #37	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	6346.5	Standard polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #41	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4711.5	Semi standard non polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #41	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4347.7	Standard non polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #41	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	6278.6	Standard polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #42	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4692.9	Semi standard non polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #42	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4355.0	Standard non polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #42	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	6239.6	Standard polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #43	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4728.7	Semi standard non polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #43	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4359.0	Standard non polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #43	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	6240.4	Standard polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #47	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4785.1	Semi standard non polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #47	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4372.3	Standard non polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #47	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	6301.1	Standard polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #48	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4767.5	Semi standard non polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #48	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4380.7	Standard non polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #48	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	6261.4	Standard polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #49	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4800.7	Semi standard non polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #49	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4383.8	Standard non polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #49	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	6262.3	Standard polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #53	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4749.8	Semi standard non polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #53	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4318.4	Standard non polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #53	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	6222.2	Standard polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #54	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4749.7	Semi standard non polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #54	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4345.2	Standard non polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #54	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	6163.3	Standard polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #55	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4763.6	Semi standard non polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #55	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4336.7	Standard non polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #55	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	6178.4	Standard polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #8	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4712.6	Semi standard non polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #8	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4374.2	Standard non polar	33892256
Kaempferol 3-O-neohesperidoside,4TMS,isomer #8	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	6242.7	Standard polar	33892256
Kaempferol 3-O-neohesperidoside,2TBDMS,isomer #5	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)[C@H]1O	5284.3	Semi standard non polar	33892256
Kaempferol 3-O-neohesperidoside,2TBDMS,isomer #5	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4896.2	Standard non polar	33892256
Kaempferol 3-O-neohesperidoside,2TBDMS,isomer #5	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)[C@H]1O	7029.9	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol 3-O-neohesperidoside ESI-TOF 52V, Negative-QTOF	splash10-0089-0960000000-65aec61d1613ab0b9f0f	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol 3-O-neohesperidoside ESI-TOF 38V, Negative-QTOF	splash10-053s-0091100000-6b198aa482b1d9e3dee8	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol 3-O-neohesperidoside ESI-TOF , Negative-QTOF	splash10-053s-0091100000-6b198aa482b1d9e3dee8	2017-08-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-neohesperidoside 10V, Positive-QTOF	splash10-000j-0290750000-5b5ec14c7502b99f0f66	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-neohesperidoside 20V, Positive-QTOF	splash10-000i-0190300000-d3eded050ff5987a1015	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-neohesperidoside 40V, Positive-QTOF	splash10-000i-1690100000-07f2079bfa40873065ea	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-neohesperidoside 10V, Negative-QTOF	splash10-002v-4472890000-fef58db8ba16223f66c9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-neohesperidoside 20V, Negative-QTOF	splash10-000i-2691410000-15764a4aa982c35573b2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-neohesperidoside 40V, Negative-QTOF	splash10-000i-6690000000-6263a88865bc5660670c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-neohesperidoside 10V, Positive-QTOF	splash10-000i-0090020000-169ebb44d50a4124cb0d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-neohesperidoside 20V, Positive-QTOF	splash10-000b-0090090000-6c63218d27f624537079	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-neohesperidoside 40V, Positive-QTOF	splash10-000i-0090000000-03ec6f5113b2bb58d5cf	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-neohesperidoside 10V, Negative-QTOF	splash10-0006-0000090000-aa4f39d4b1dddc52ff15	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-neohesperidoside 20V, Negative-QTOF	splash10-0006-0050090000-788103100cf62fddb95c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-neohesperidoside 40V, Negative-QTOF	splash10-001i-0090000000-4ae644988c454965659a	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

FDB005592

KNApSAcK ID

C00005167

Chemspider ID

10188637

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5318761

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 3-O-neohesperidoside (HMDB0302645)

MOL for HMDB0302645 (Kaempferol 3-O-neohesperidoside)

3D MOL for HMDB0302645 (Kaempferol 3-O-neohesperidoside)

3D SDF for HMDB0302645 (Kaempferol 3-O-neohesperidoside)

3D-SDF for HMDB0302645 (Kaempferol 3-O-neohesperidoside)

PDB for HMDB0302645 (Kaempferol 3-O-neohesperidoside)

3D PDB for HMDB0302645 (Kaempferol 3-O-neohesperidoside)

SMILES for HMDB0302645 (Kaempferol 3-O-neohesperidoside)

INCHI for HMDB0302645 (Kaempferol 3-O-neohesperidoside)

Structure for HMDB0302645 (Kaempferol 3-O-neohesperidoside)

3D Structure for HMDB0302645 (Kaempferol 3-O-neohesperidoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra