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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:05:48 UTC

Update Date

2022-03-07 02:56:37 UTC

HMDB ID

HMDB0040537

Secondary Accession Numbers

HMDB40537

Metabolite Identification

Common Name

Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside)

Description

Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside) is found in herbs and spices. Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside) is isolated from leaves of bog myrtle (Myrica gale). Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside) is a natural flavonoid that has been isolated from tea, broccoli, Delphinium, Witch-hazel, grapefruit, brussel sprouts, apples and other plant sources. Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside) is a yellow crystalline solid with a melting point of 276-278 Â°C. It is slightly soluble in water but soluble in hot ethanol and diethyl ether.

Structure

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


  Mrv0541 05061311552D          

 48 52  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -2.8875    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
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  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  7  1  0  0  0  0
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 16  1  1  0  0  0  0
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 34 33  1  0  0  0  0
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 37 21  1  0  0  0  0
 38 22  1  0  0  0  0
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 45 33  1  0  0  0  0
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 46 30  1  0  0  0  0
 47 26  1  0  0  0  0
 47 29  1  0  0  0  0
 48 31  1  0  0  0  0
 48 34  1  0  0  0  0
M  END

HMDB0040537
     RDKit          3D
Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside)
 78 82  0  0  0  0  0  0  0  0999 V2000
   -1.2342   -4.4728   -1.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0588   -3.0690   -2.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6909    1.3068   -0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9408    1.8753   -1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6958    0.4416   -1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7964   -3.9806    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 41 72  1  0
 42 73  1  0
 43 74  1  0
 44 75  1  0
 47 76  1  0
 47 77  1  0
 47 78  1  0
M  END


  Mrv0541 05061311552D          

 48 52  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    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
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  6  2  0  0  0  0
 16  1  1  0  0  0  0
 17  2  1  0  0  0  0
 18  3  1  0  0  0  0
 19  4  2  0  0  0  0
 19  5  1  0  0  0  0
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 20  7  2  0  0  0  0
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 25 15  2  0  0  0  0
 26 13  1  0  0  0  0
 27 24  2  0  0  0  0
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 28 27  1  0  0  0  0
 29 16  1  0  0  0  0
 30 20  1  0  0  0  0
 31 28  1  0  0  0  0
 31 30  2  0  0  0  0
 32 29  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 17  2  0  0  0  0
 36 18  2  0  0  0  0
 37 21  1  0  0  0  0
 38 22  1  0  0  0  0
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 40 24  1  0  0  0  0
 41 26  2  0  0  0  0
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 46 25  1  0  0  0  0
 46 30  1  0  0  0  0
 47 26  1  0  0  0  0
 47 29  1  0  0  0  0
 48 31  1  0  0  0  0
 48 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040537

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC(C)=O)C(OC(C)=O)C1OC(=O)\C=C\C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H30O14/c1-16-29(47-26(41)13-6-19-4-9-21(37)10-5-19)32(44-17(2)35)33(45-18(3)36)34(43-16)48-31-28(42)27-24(40)14-23(39)15-25(27)46-30(31)20-7-11-22(38)12-8-20/h4-16,29,32-34,37-40H,1-3H3/b13-6+

> <INCHI_KEY>
NEYRFFHYUHAXKD-AWNIVKPZSA-N

> <FORMULA>
C34H30O14

> <MOLECULAR_WEIGHT>
662.5936

> <EXACT_MASS>
662.163555668

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
65.64680154833833

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-bis(acetyloxy)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-2-methyloxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
4.818216209333334

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.395394890489289

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433417275489667

> <JCHEM_PKA_STRONGEST_BASIC>
-4.283363456292004

> <JCHEM_POLAR_SURFACE_AREA>
204.57999999999996

> <JCHEM_REFRACTIVITY>
165.60250000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-bis(acetyloxy)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-2-methyloxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040537
     RDKit          3D
Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside)
 78 82  0  0  0  0  0  0  0  0999 V2000
   -1.2342   -4.4728   -1.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0588   -3.0690   -2.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1175   -2.7894   -3.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361   -2.0449   -1.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6746   -0.7527   -1.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1755    0.3699   -0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798    0.7496   -1.3327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6242    0.5284   -0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1637    1.4258    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6593    2.7600    0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1304    3.4668    1.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7555    4.7552    1.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707    5.4409    1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7952    3.4606   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0336   -0.3989    1.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6733   -1.6113    1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8107   -1.8979    2.0979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1146   -2.5375    0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9785   -2.2555   -0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4041   -3.1639   -1.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3537   -1.0176   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2126   -0.7134   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7838   -1.5935   -1.5651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3890    1.4938   -1.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6994    1.5623   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165    2.3052    1.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023    0.1563    0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101    0.1015    0.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042   -0.3982    0.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2057   -1.1400    1.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8821   -0.0140    0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9626   -0.4341    1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2916   -0.0318    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5140    0.8447   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8108    1.1880   -0.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9073    0.6416   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2110    0.9647   -0.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7127   -0.2364    1.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4172   -0.5624    1.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0599   -0.5693   -1.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2970   -1.7831   -1.0542 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498   -2.6143   -0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7448   -4.0143   -0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5571   -2.3181    1.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2556   -4.8113   -1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1794   -4.6223   -0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5060   -5.1507   -2.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3704    0.1922    0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8249    2.9149    2.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1271    5.2918    2.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8430    7.2670    0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6259   -3.4884    0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8920   -4.0687   -1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4883    2.1876   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043    3.4148    0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7553    2.1888    1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9631    2.0902    1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5226   -0.3540    0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7947   -1.0728    2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6909    1.3068   -0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9408    1.8753   -1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6958    0.4416   -1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5843   -0.6685    1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8801    0.3220   -1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7964   -3.9806    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 47 76  1  0
 47 77  1  0
 47 78  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667 -13.860   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       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.667 -18.480   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4    9   19                                                       
CONECT    5   10   19                                                       
CONECT    6   13   19                                                       
CONECT    7   11   20                                                       
CONECT    8   12   20                                                       
CONECT    9    4   21                                                       
CONECT   10    5   21                                                       
CONECT   11    7   22                                                       
CONECT   12    8   22                                                       
CONECT   13    6   26                                                       
CONECT   14   23   24                                                       
CONECT   15   23   25                                                       
CONECT   16    1   29   43                                                  
CONECT   17    2   35   44                                                  
CONECT   18    3   36   45                                                  
CONECT   19    4    5    6                                                  
CONECT   20    7    8   30                                                  
CONECT   21    9   10   37                                                  
CONECT   22   11   12   38                                                  
CONECT   23   14   15   39                                                  
CONECT   24   14   27   40                                                  
CONECT   25   15   27   46                                                  
CONECT   26   13   41   47                                                  
CONECT   27   24   25   28                                                  
CONECT   28   27   31   42                                                  
CONECT   29   16   32   47                                                  
CONECT   30   20   31   46                                                  
CONECT   31   28   30   48                                                  
CONECT   32   29   33   44                                                  
CONECT   33   32   34   45                                                  
CONECT   34   33   43   48                                                  
CONECT   35   17                                                            
CONECT   36   18                                                            
CONECT   37   21                                                            
CONECT   38   22                                                            
CONECT   39   23                                                            
CONECT   40   24                                                            
CONECT   41   26                                                            
CONECT   42   28                                                            
CONECT   43   16   34                                                       
CONECT   44   17   32                                                       
CONECT   45   18   33                                                       
CONECT   46   25   30                                                       
CONECT   47   26   29                                                       
CONECT   48   31   34                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

COMPND    HMDB0040537
HETATM    1  C1  UNL     1      -1.234  -4.473  -1.583  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.059  -3.069  -2.008  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.118  -2.789  -3.234  1.00  0.00           O  
HETATM    4  O2  UNL     1      -0.836  -2.045  -1.096  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.675  -0.753  -1.487  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.176   0.370  -0.779  1.00  0.00           C  
HETATM    7  O3  UNL     1      -2.480   0.750  -1.333  1.00  0.00           O  
HETATM    8  C5  UNL     1      -3.624   0.528  -0.610  1.00  0.00           C  
HETATM    9  C6  UNL     1      -4.164   1.426   0.239  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.659   2.760   0.509  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.130   3.467   1.621  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.756   4.755   1.908  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.871   5.441   1.094  1.00  0.00           C  
HETATM   14  O4  UNL     1      -2.485   6.740   1.376  1.00  0.00           O  
HETATM   15  C11 UNL     1      -2.385   4.778  -0.015  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.795   3.461  -0.269  1.00  0.00           C  
HETATM   17  O5  UNL     1      -5.278   1.048   0.886  1.00  0.00           O  
HETATM   18  C13 UNL     1      -5.871  -0.079   0.768  1.00  0.00           C  
HETATM   19  C14 UNL     1      -7.034  -0.399   1.491  1.00  0.00           C  
HETATM   20  C15 UNL     1      -7.673  -1.611   1.375  1.00  0.00           C  
HETATM   21  O6  UNL     1      -8.811  -1.898   2.098  1.00  0.00           O  
HETATM   22  C16 UNL     1      -7.115  -2.537   0.487  1.00  0.00           C  
HETATM   23  C17 UNL     1      -5.979  -2.256  -0.237  1.00  0.00           C  
HETATM   24  O7  UNL     1      -5.404  -3.164  -1.129  1.00  0.00           O  
HETATM   25  C18 UNL     1      -5.354  -1.018  -0.090  1.00  0.00           C  
HETATM   26  C19 UNL     1      -4.213  -0.713  -0.795  1.00  0.00           C  
HETATM   27  O8  UNL     1      -3.784  -1.594  -1.565  1.00  0.00           O  
HETATM   28  O9  UNL     1      -0.389   1.494  -1.036  1.00  0.00           O  
HETATM   29  C20 UNL     1       0.699   1.562  -0.222  1.00  0.00           C  
HETATM   30  C21 UNL     1       0.317   2.305   1.024  1.00  0.00           C  
HETATM   31  C22 UNL     1       1.202   0.156   0.054  1.00  0.00           C  
HETATM   32  O10 UNL     1       2.510   0.102   0.231  1.00  0.00           O  
HETATM   33  C23 UNL     1       3.504  -0.398   0.969  1.00  0.00           C  
HETATM   34  O11 UNL     1       3.206  -1.140   1.922  1.00  0.00           O  
HETATM   35  C24 UNL     1       4.882  -0.014   0.577  1.00  0.00           C  
HETATM   36  C25 UNL     1       5.963  -0.434   1.227  1.00  0.00           C  
HETATM   37  C26 UNL     1       7.292  -0.032   0.797  1.00  0.00           C  
HETATM   38  C27 UNL     1       7.514   0.845  -0.230  1.00  0.00           C  
HETATM   39  C28 UNL     1       8.811   1.188  -0.645  1.00  0.00           C  
HETATM   40  C29 UNL     1       9.907   0.642  -0.018  1.00  0.00           C  
HETATM   41  O12 UNL     1      11.211   0.965  -0.410  1.00  0.00           O  
HETATM   42  C30 UNL     1       9.713  -0.236   1.010  1.00  0.00           C  
HETATM   43  C31 UNL     1       8.417  -0.562   1.404  1.00  0.00           C  
HETATM   44  C32 UNL     1       1.060  -0.569  -1.516  1.00  0.00           C  
HETATM   45  O13 UNL     1       1.297  -1.783  -1.054  1.00  0.00           O  
HETATM   46  C33 UNL     1       1.150  -2.614  -0.042  1.00  0.00           C  
HETATM   47  C34 UNL     1       1.745  -4.014  -0.186  1.00  0.00           C  
HETATM   48  O14 UNL     1       0.557  -2.318   1.009  1.00  0.00           O  
HETATM   49  H1  UNL     1      -2.256  -4.811  -1.887  1.00  0.00           H  
HETATM   50  H2  UNL     1      -1.179  -4.622  -0.499  1.00  0.00           H  
HETATM   51  H3  UNL     1      -0.506  -5.151  -2.089  1.00  0.00           H  
HETATM   52  H4  UNL     1      -0.828  -0.702  -2.593  1.00  0.00           H  
HETATM   53  H5  UNL     1      -1.370   0.192   0.305  1.00  0.00           H  
HETATM   54  H6  UNL     1      -4.825   2.915   2.268  1.00  0.00           H  
HETATM   55  H7  UNL     1      -4.127   5.292   2.782  1.00  0.00           H  
HETATM   56  H8  UNL     1      -1.843   7.267   0.819  1.00  0.00           H  
HETATM   57  H9  UNL     1      -1.708   5.270  -0.684  1.00  0.00           H  
HETATM   58  H10 UNL     1      -2.423   2.994  -1.176  1.00  0.00           H  
HETATM   59  H11 UNL     1      -7.417   0.360   2.158  1.00  0.00           H  
HETATM   60  H12 UNL     1      -9.756  -1.742   1.843  1.00  0.00           H  
HETATM   61  H13 UNL     1      -7.626  -3.488   0.385  1.00  0.00           H  
HETATM   62  H14 UNL     1      -5.892  -4.069  -1.215  1.00  0.00           H  
HETATM   63  H15 UNL     1       1.488   2.188  -0.741  1.00  0.00           H  
HETATM   64  H16 UNL     1       0.404   3.415   0.787  1.00  0.00           H  
HETATM   65  H17 UNL     1      -0.755   2.189   1.294  1.00  0.00           H  
HETATM   66  H18 UNL     1       0.963   2.090   1.880  1.00  0.00           H  
HETATM   67  H19 UNL     1       0.523  -0.354   0.628  1.00  0.00           H  
HETATM   68  H20 UNL     1       5.064   0.611  -0.260  1.00  0.00           H  
HETATM   69  H21 UNL     1       5.795  -1.073   2.067  1.00  0.00           H  
HETATM   70  H22 UNL     1       6.691   1.307  -0.740  1.00  0.00           H  
HETATM   71  H23 UNL     1       8.941   1.875  -1.450  1.00  0.00           H  
HETATM   72  H24 UNL     1      11.696   0.442  -1.101  1.00  0.00           H  
HETATM   73  H25 UNL     1      10.584  -0.669   1.512  1.00  0.00           H  
HETATM   74  H26 UNL     1       8.264  -1.275   2.233  1.00  0.00           H  
HETATM   75  H27 UNL     1       0.880   0.322  -1.842  1.00  0.00           H  
HETATM   76  H28 UNL     1       1.143  -4.712   0.452  1.00  0.00           H  
HETATM   77  H29 UNL     1       1.670  -4.348  -1.227  1.00  0.00           H  
HETATM   78  H30 UNL     1       2.796  -3.981   0.151  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   44   52
CONECT    6    7   28   53
CONECT    7    8
CONECT    8    9    9   26
CONECT    9   10   17
CONECT   10   11   11   16
CONECT   11   12   54
CONECT   12   13   13   55
CONECT   13   14   15
CONECT   14   56
CONECT   15   16   16   57
CONECT   16   58
CONECT   17   18
CONECT   18   19   19   25
CONECT   19   20   59
CONECT   20   21   22   22
CONECT   21   60
CONECT   22   23   61
CONECT   23   24   25   25
CONECT   24   62
CONECT   25   26
CONECT   26   27   27
CONECT   28   29
CONECT   29   30   31   63
CONECT   30   64   65   66
CONECT   31   32   44   67
CONECT   32   33
CONECT   33   34   34   35
CONECT   35   36   36   68
CONECT   36   37   69
CONECT   37   38   38   43
CONECT   38   39   70
CONECT   39   40   40   71
CONECT   40   41   42
CONECT   41   72
CONECT   42   43   43   73
CONECT   43   74
CONECT   44   45   75
CONECT   45   46
CONECT   46   47   48   48
CONECT   47   76   77   78
END

HMDB0040537
     RDKit          3D
Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside)
 78 82  0  0  0  0  0  0  0  0999 V2000
   -1.2342   -4.4728   -1.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0588   -3.0690   -2.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1175   -2.7894   -3.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361   -2.0449   -1.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6746   -0.7527   -1.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1755    0.3699   -0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798    0.7496   -1.3327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6242    0.5284   -0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1637    1.4258    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6593    2.7600    0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1304    3.4668    1.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7555    4.7552    1.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707    5.4409    1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4845    6.7398    1.3764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3845    4.7779   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952    3.4606   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2777    1.0479    0.8860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8711   -0.0785    0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0336   -0.3989    1.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6733   -1.6113    1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8107   -1.8979    2.0979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1146   -2.5375    0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9785   -2.2555   -0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4041   -3.1639   -1.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3537   -1.0176   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2126   -0.7134   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7838   -1.5935   -1.5651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3890    1.4938   -1.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6994    1.5623   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165    2.3052    1.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023    0.1563    0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101    0.1015    0.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042   -0.3982    0.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2057   -1.1400    1.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8821   -0.0140    0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9626   -0.4341    1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2916   -0.0318    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5140    0.8447   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8108    1.1880   -0.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9073    0.6416   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2110    0.9647   -0.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7127   -0.2364    1.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4172   -0.5624    1.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0599   -0.5693   -1.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2970   -1.7831   -1.0542 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498   -2.6143   -0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7448   -4.0143   -0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5571   -2.3181    1.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2556   -4.8113   -1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1794   -4.6223   -0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5060   -5.1507   -2.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8277   -0.7018   -2.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3704    0.1922    0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8249    2.9149    2.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1271    5.2918    2.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8430    7.2670    0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7077    5.2701   -0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4227    2.9940   -1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4173    0.3602    2.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7558   -1.7425    1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6259   -3.4884    0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8920   -4.0687   -1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4883    2.1876   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043    3.4148    0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7553    2.1888    1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9631    2.0902    1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5226   -0.3540    0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0641    0.6107   -0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7947   -1.0728    2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6909    1.3068   -0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9408    1.8753   -1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6958    0.4416   -1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5843   -0.6685    1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2642   -1.2750    2.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801    0.3220   -1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1427   -4.7121    0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6699   -4.3477   -1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964   -3.9806    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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  9 17  1  0
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  6 28  1  0
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  1 49  1  0
  1 50  1  0
  1 51  1  0
  5 52  1  0
  6 53  1  0
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 47 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Kaempferol 3-(2'',3''-diacetyl-4''-P-coumarylrhamnoside	HMDB
4,5-Bis(acetyloxy)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-2-methyloxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₄H₃₀O₁₄

Average Molecular Weight

662.5936

Monoisotopic Molecular Weight

662.163555668

IUPAC Name

4,5-bis(acetyloxy)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-2-methyloxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

4,5-bis(acetyloxy)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-2-methyloxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

128941-61-7

SMILES

CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC(C)=O)C(OC(C)=O)C1OC(=O)\C=C\C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C34H30O14/c1-16-29(47-26(41)13-6-19-4-9-21(37)10-5-19)32(44-17(2)35)33(45-18(3)36)34(43-16)48-31-28(42)27-24(40)14-23(39)15-25(27)46-30(31)20-7-11-22(38)12-8-20/h4-16,29,32-34,37-40H,1-3H3/b13-6+

InChI Key

NEYRFFHYUHAXKD-AWNIVKPZSA-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

Flavonoid-3-o-glycoside
Flavone
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Coumaric acid ester
Cinnamic acid ester
Coumaric acid or derivatives
Hexose monosaccharide
Cinnamic acid or derivatives
Hydroxycinnamic acid or derivatives
Glycosyl compound
Chromone
O-glycosyl compound
Benzopyran
1-benzopyran
Tricarboxylic acid or derivatives
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Pyranone
Monosaccharide
Pyran
Monocyclic benzene moiety
Oxane
Fatty acyl
Benzenoid
Heteroaromatic compound
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Acetal
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040537)

Cellular substructure

Membrane (HMDB: HMDB0040537)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040537)

Source

Exogenous

Food

Food (HMDB: HMDB0040537)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0040537)

Not Available

Nutrient (HMDB: HMDB0040537)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.017 g/L	ALOGPS
logP	4.4	ALOGPS
logP	4.82	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	204.58 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	165.6 m³·mol⁻¹	ChemAxon
Polarizability	65.65 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
DeepCCS	[M+H]+	237.972	30932474
DeepCCS	[M-H]-	236.147	30932474
DeepCCS	[M-2H]-	269.389	30932474
DeepCCS	[M+Na]+	243.578	30932474
AllCCS	[M+H]+	249.8	32859911
AllCCS	[M+H-H2O]+	248.8	32859911
AllCCS	[M+NH4]+	250.7	32859911
AllCCS	[M+Na]+	251.0	32859911
AllCCS	[M-H]-	240.7	32859911
AllCCS	[M+Na-2H]-	242.9	32859911
AllCCS	[M+HCOO]-	245.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside)	CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC(C)=O)C(OC(C)=O)C1OC(=O)\C=C\C1=CC=C(O)C=C1	8014.3	Standard polar	33892256
Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside)	CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC(C)=O)C(OC(C)=O)C1OC(=O)\C=C\C1=CC=C(O)C=C1	4930.7	Standard non polar	33892256
Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside)	CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC(C)=O)C(OC(C)=O)C1OC(=O)\C=C\C1=CC=C(O)C=C1	5689.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside) GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f6t-2852209000-3448edc43c4df9bd60ea	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside) GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside) GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside) GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside) GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside) GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside) GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside) GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside) GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside) GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside) GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside) GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside) GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside) GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside) GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside) GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside) GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside) GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside) GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside) 10V, Positive-QTOF	splash10-000j-1480219000-db720707b36a094647c8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside) 20V, Positive-QTOF	splash10-000i-0390001000-4264ffe429d8eac42bd0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside) 40V, Positive-QTOF	splash10-052r-1690100000-aa03de1de03e735065fb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside) 10V, Negative-QTOF	splash10-07vr-4140019000-9fc98ce58a961ef5c16f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside) 20V, Negative-QTOF	splash10-0a4r-7492212000-6bf2fb08213229a89c8c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside) 40V, Negative-QTOF	splash10-0a4i-9740000000-18970869a6a97ac9f74d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside) 10V, Positive-QTOF	splash10-03di-0000009000-8016e6def809cbe4cec6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside) 20V, Positive-QTOF	splash10-03di-0000009000-ac05c4356342771aa8fa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside) 40V, Positive-QTOF	splash10-0w29-1900014000-791d6ae4eb7d038c18dd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside) 10V, Negative-QTOF	splash10-03di-0000009000-75a8a0f6ddc9a19462b0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside) 20V, Negative-QTOF	splash10-03di-0300009000-a1918bf2f2e78fea8d52	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside) 40V, Negative-QTOF	splash10-0hh0-1910102000-3b62e50d3fc6f8eb9efd	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB020306

KNApSAcK ID

C00005870

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14630678

PDB ID

Not Available

ChEBI ID

172788

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside) (HMDB0040537)

MOL for HMDB0040537 (Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside))

3D MOL for HMDB0040537 (Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside))

3D SDF for HMDB0040537 (Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside))

3D-SDF for HMDB0040537 (Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside))

PDB for HMDB0040537 (Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside))

3D PDB for HMDB0040537 (Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside))

SMILES for HMDB0040537 (Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside))

INCHI for HMDB0040537 (Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside))

Structure for HMDB0040537 (Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside))

3D Structure for HMDB0040537 (Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra