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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:06:02 UTC

Update Date

2022-03-07 02:56:38 UTC

HMDB ID

HMDB0040540

Secondary Accession Numbers

HMDB40540

Metabolite Identification

Common Name

Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside]

Description

Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside] is found in fats and oils. Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside] is isolated from Ginkgo biloba (ginkgo). Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside] is a natural flavonoid that has been isolated from tea, broccoli, Delphinium, Witch-hazel, grapefruit, brussel sprouts, apples and other plant sources. Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside] 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          

 53 58  0  0  0  0            999 V2000
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  9  5  1  0  0  0  0
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 11  4  2  0  0  0  0
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 53 34  1  0  0  0  0
 53 35  1  0  0  0  0
M  END

HMDB0040540
     RDKit          3D
Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside]
 89 94  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv0541 05061311552D          

 53 58  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
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    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
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    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
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    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
    9.2881   -5.3625    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
   10.7171   -6.1875    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    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   -6.1875    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   -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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    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
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    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
    4.2868   -7.4250    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
    2.8579   -6.6000    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
    6.4302   -5.3625    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
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    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
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  4  2  0  0  0  0
 15  1  1  0  0  0  0
 16  2  2  0  0  0  0
 16  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  2  0  0  0  0
 17  6  1  0  0  0  0
 18  7  2  0  0  0  0
 18  8  1  0  0  0  0
 19  9  2  0  0  0  0
 19 10  1  0  0  0  0
 20 12  2  0  0  0  0
 20 13  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  2  0  0  0  0
 23 14  1  0  0  0  0
 24 11  1  0  0  0  0
 25 21  2  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 15  1  0  0  0  0
 32 29  1  0  0  0  0
 33 17  1  0  0  0  0
 34 27  1  0  0  0  0
 34 33  2  0  0  0  0
 35 31  1  0  0  0  0
 36 30  1  0  0  0  0
 37 18  1  0  0  0  0
 38 19  1  0  0  0  0
 39 20  1  0  0  0  0
 40 21  1  0  0  0  0
 41 24  2  0  0  0  0
 42 26  1  0  0  0  0
 43 27  2  0  0  0  0
 44 28  1  0  0  0  0
 45 29  1  0  0  0  0
 46 30  1  0  0  0  0
 47 31  1  0  0  0  0
 48 14  1  0  0  0  0
 48 24  1  0  0  0  0
 49 15  1  0  0  0  0
 49 35  1  0  0  0  0
 50 22  1  0  0  0  0
 50 33  1  0  0  0  0
 51 23  1  0  0  0  0
 51 36  1  0  0  0  0
 52 32  1  0  0  0  0
 52 36  1  0  0  0  0
 53 34  1  0  0  0  0
 53 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040540

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1OC1OC(COC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H36O17/c1-15-32(52-36-30(46)28(44)26(42)23(51-36)14-48-24(41)11-4-16-2-7-18(37)8-3-16)29(45)31(47)35(49-15)53-34-27(43)25-21(40)12-20(39)13-22(25)50-33(34)17-5-9-19(38)10-6-17/h2-13,15,23,26,28-32,35-40,42,44-47H,14H2,1H3/b11-4+

> <INCHI_KEY>
VZCQGYCHGJQNAD-NYYWCZLTSA-N

> <FORMULA>
C36H36O17

> <MOLECULAR_WEIGHT>
740.6608

> <EXACT_MASS>
740.195249726

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
72.99998062990254

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.1651297429999996

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.395289097083067

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433419070853986

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678640841459994

> <JCHEM_POLAR_SURFACE_AREA>
271.59

> <JCHEM_REFRACTIVITY>
179.71280000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040540
     RDKit          3D
Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside]
 89 94  0  0  0  0  0  0  0  0999 V2000
   -0.7903   -2.5552    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682   -1.2551   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0169   -0.6957    1.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6452    0.5590    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7185    0.2964   -0.1705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0192    0.1040    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9545    1.0840    0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7817    2.4669   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7208    3.4061    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6318    4.7280   -0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6129    5.1478   -0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5385    6.4827   -1.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6705    4.2218   -1.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7679    2.8990   -0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1481    0.7301    0.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4646   -0.4570    1.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7387   -0.7411    1.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0938   -1.9921    2.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3848   -2.2517    2.7113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1807   -3.0335    2.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9110   -2.7582    1.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9724   -3.7882    1.6247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5664   -1.5001    1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3175   -1.2005    0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4823   -2.1227    0.6941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5485    1.4272    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7727    2.7684    0.1338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9501    0.9311   -1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8038    1.0038   -2.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4584   -0.4764   -0.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198   -0.4549   -0.2940 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7667   -1.0236   -1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077   -2.0659   -0.4690 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0856   -2.8950   -1.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3001   -3.4422   -0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1956   -2.4130   -0.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3452   -2.7502    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5748   -3.9489    0.6592 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2953   -1.7149    0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0580   -0.4417    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9395    0.6250    1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1020    0.4118    1.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9488    1.4733    2.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5958    2.7572    1.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4247    3.8435    2.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4256    2.9724    1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5929    1.9229    0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5614   -2.1929   -2.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6275   -2.3880   -3.6077 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8134   -0.7189   -2.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8240   -0.0423   -3.6360 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8689   -0.0372   -1.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687    0.3889   -0.3077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2905   -3.0363   -0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871   -3.2161    0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0486   -2.2062    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2515   -1.5822   -0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0388    0.8868    1.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5299    3.0704    0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3805    5.4154    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8085    6.8162   -1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8614    4.5539   -1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0091    2.2428   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4393    0.0876    1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0676   -2.5528    2.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4836   -4.0007    2.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2132   -4.7168    1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6830    1.2294    0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371    3.2159    1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1007    1.6177   -1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0157    0.0667   -2.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3391   -0.9856   -1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573   -1.3729   -2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466   -3.7697   -1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8805   -4.1430   -1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0330   -4.0246    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1840   -2.0277    1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1152   -0.2497    0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3889   -0.5943    1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8541    1.2593    2.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1377    4.1116    1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1594    3.9904    0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6785    2.1193    0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019   -2.6967   -2.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050   -2.3060   -4.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421   -0.6187   -1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096    0.0115   -4.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    0.8412   -1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8580    1.2700   -0.4242 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
  4 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 34 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 30  2  1  0
 52 32  1  0
 24  6  1  0
 47 41  1  0
 14  8  1  0
 23 16  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  4 58  1  0
  9 59  1  0
 10 60  1  0
 12 61  1  0
 13 62  1  0
 14 63  1  0
 17 64  1  0
 19 65  1  0
 20 66  1  0
 22 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  1  0
 29 71  1  0
 30 72  1  0
 32 73  1  0
 34 74  1  0
 35 75  1  0
 35 76  1  0
 39 77  1  0
 40 78  1  0
 42 79  1  0
 43 80  1  0
 45 81  1  0
 46 82  1  0
 47 83  1  0
 48 84  1  0
 49 85  1  0
 50 86  1  0
 51 87  1  0
 52 88  1  0
 53 89  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      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.005 -10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.671 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      21.339 -12.320   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      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      10.669 -12.320   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       8.002 -13.860   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2    7   16                                                       
CONECT    3    8   16                                                       
CONECT    4   11   16                                                       
CONECT    5    9   17                                                       
CONECT    6   10   17                                                       
CONECT    7    2   18                                                       
CONECT    8    3   18                                                       
CONECT    9    5   19                                                       
CONECT   10    6   19                                                       
CONECT   11    4   24                                                       
CONECT   12   20   21                                                       
CONECT   13   20   22                                                       
CONECT   14   23   48                                                       
CONECT   15    1   32   49                                                  
CONECT   16    2    3    4                                                  
CONECT   17    5    6   33                                                  
CONECT   18    7    8   37                                                  
CONECT   19    9   10   38                                                  
CONECT   20   12   13   39                                                  
CONECT   21   12   25   40                                                  
CONECT   22   13   25   50                                                  
CONECT   23   14   26   51                                                  
CONECT   24   11   41   48                                                  
CONECT   25   21   22   27                                                  
CONECT   26   23   28   42                                                  
CONECT   27   25   34   43                                                  
CONECT   28   26   30   44                                                  
CONECT   29   31   32   45                                                  
CONECT   30   28   36   46                                                  
CONECT   31   29   35   47                                                  
CONECT   32   15   29   52                                                  
CONECT   33   17   34   50                                                  
CONECT   34   27   33   53                                                  
CONECT   35   31   49   53                                                  
CONECT   36   30   51   52                                                  
CONECT   37   18                                                            
CONECT   38   19                                                            
CONECT   39   20                                                            
CONECT   40   21                                                            
CONECT   41   24                                                            
CONECT   42   26                                                            
CONECT   43   27                                                            
CONECT   44   28                                                            
CONECT   45   29                                                            
CONECT   46   30                                                            
CONECT   47   31                                                            
CONECT   48   14   24                                                       
CONECT   49   15   35                                                       
CONECT   50   22   33                                                       
CONECT   51   23   36                                                       
CONECT   52   32   36                                                       
CONECT   53   34   35                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

COMPND    HMDB0040540
HETATM    1  C1  UNL     1      -0.790  -2.555   0.358  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.468  -1.255  -0.094  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.017  -0.696   1.026  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.645   0.559   0.701  1.00  0.00           C  
HETATM    5  O2  UNL     1      -3.719   0.296  -0.171  1.00  0.00           O  
HETATM    6  C4  UNL     1      -5.019   0.104   0.300  1.00  0.00           C  
HETATM    7  C5  UNL     1      -5.954   1.084   0.357  1.00  0.00           C  
HETATM    8  C6  UNL     1      -5.782   2.467  -0.065  1.00  0.00           C  
HETATM    9  C7  UNL     1      -6.721   3.406   0.303  1.00  0.00           C  
HETATM   10  C8  UNL     1      -6.632   4.728  -0.125  1.00  0.00           C  
HETATM   11  C9  UNL     1      -5.613   5.148  -0.926  1.00  0.00           C  
HETATM   12  O3  UNL     1      -5.538   6.483  -1.349  1.00  0.00           O  
HETATM   13  C10 UNL     1      -4.670   4.222  -1.301  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.768   2.899  -0.867  1.00  0.00           C  
HETATM   15  O4  UNL     1      -7.148   0.730   0.852  1.00  0.00           O  
HETATM   16  C12 UNL     1      -7.465  -0.457   1.266  1.00  0.00           C  
HETATM   17  C13 UNL     1      -8.739  -0.741   1.768  1.00  0.00           C  
HETATM   18  C14 UNL     1      -9.094  -1.992   2.210  1.00  0.00           C  
HETATM   19  O5  UNL     1     -10.385  -2.252   2.711  1.00  0.00           O  
HETATM   20  C15 UNL     1      -8.181  -3.034   2.172  1.00  0.00           C  
HETATM   21  C16 UNL     1      -6.911  -2.758   1.674  1.00  0.00           C  
HETATM   22  O6  UNL     1      -5.972  -3.788   1.625  1.00  0.00           O  
HETATM   23  C17 UNL     1      -6.566  -1.500   1.233  1.00  0.00           C  
HETATM   24  C18 UNL     1      -5.318  -1.201   0.737  1.00  0.00           C  
HETATM   25  O7  UNL     1      -4.482  -2.123   0.694  1.00  0.00           O  
HETATM   26  C19 UNL     1      -1.548   1.427   0.230  1.00  0.00           C  
HETATM   27  O8  UNL     1      -1.773   2.768   0.134  1.00  0.00           O  
HETATM   28  C20 UNL     1      -0.950   0.931  -1.083  1.00  0.00           C  
HETATM   29  O9  UNL     1      -1.804   1.004  -2.152  1.00  0.00           O  
HETATM   30  C21 UNL     1      -0.458  -0.476  -0.841  1.00  0.00           C  
HETATM   31  O10 UNL     1       0.820  -0.455  -0.294  1.00  0.00           O  
HETATM   32  C22 UNL     1       1.767  -1.024  -1.115  1.00  0.00           C  
HETATM   33  O11 UNL     1       2.408  -2.066  -0.469  1.00  0.00           O  
HETATM   34  C23 UNL     1       3.086  -2.895  -1.364  1.00  0.00           C  
HETATM   35  C24 UNL     1       4.300  -3.442  -0.651  1.00  0.00           C  
HETATM   36  O12 UNL     1       5.196  -2.413  -0.240  1.00  0.00           O  
HETATM   37  C25 UNL     1       6.345  -2.750   0.426  1.00  0.00           C  
HETATM   38  O13 UNL     1       6.575  -3.949   0.659  1.00  0.00           O  
HETATM   39  C26 UNL     1       7.295  -1.715   0.859  1.00  0.00           C  
HETATM   40  C27 UNL     1       7.058  -0.442   0.610  1.00  0.00           C  
HETATM   41  C28 UNL     1       7.940   0.625   1.001  1.00  0.00           C  
HETATM   42  C29 UNL     1       9.102   0.412   1.670  1.00  0.00           C  
HETATM   43  C30 UNL     1       9.949   1.473   2.033  1.00  0.00           C  
HETATM   44  C31 UNL     1       9.596   2.757   1.705  1.00  0.00           C  
HETATM   45  O14 UNL     1      10.425   3.843   2.055  1.00  0.00           O  
HETATM   46  C32 UNL     1       8.426   2.972   1.031  1.00  0.00           C  
HETATM   47  C33 UNL     1       7.593   1.923   0.675  1.00  0.00           C  
HETATM   48  C34 UNL     1       3.561  -2.193  -2.599  1.00  0.00           C  
HETATM   49  O15 UNL     1       2.627  -2.388  -3.608  1.00  0.00           O  
HETATM   50  C35 UNL     1       3.813  -0.719  -2.422  1.00  0.00           C  
HETATM   51  O16 UNL     1       3.824  -0.042  -3.636  1.00  0.00           O  
HETATM   52  C36 UNL     1       2.869  -0.037  -1.489  1.00  0.00           C  
HETATM   53  O17 UNL     1       3.469   0.389  -0.308  1.00  0.00           O  
HETATM   54  H1  UNL     1      -0.290  -3.036  -0.502  1.00  0.00           H  
HETATM   55  H2  UNL     1      -1.487  -3.216   0.886  1.00  0.00           H  
HETATM   56  H3  UNL     1       0.049  -2.206   1.024  1.00  0.00           H  
HETATM   57  H4  UNL     1      -2.251  -1.582  -0.821  1.00  0.00           H  
HETATM   58  H5  UNL     1      -3.039   0.887   1.668  1.00  0.00           H  
HETATM   59  H6  UNL     1      -7.530   3.070   0.941  1.00  0.00           H  
HETATM   60  H7  UNL     1      -7.381   5.415   0.187  1.00  0.00           H  
HETATM   61  H8  UNL     1      -4.808   6.816  -1.932  1.00  0.00           H  
HETATM   62  H9  UNL     1      -3.861   4.554  -1.937  1.00  0.00           H  
HETATM   63  H10 UNL     1      -4.009   2.243  -1.222  1.00  0.00           H  
HETATM   64  H11 UNL     1      -9.439   0.088   1.790  1.00  0.00           H  
HETATM   65  H12 UNL     1     -11.068  -2.553   2.005  1.00  0.00           H  
HETATM   66  H13 UNL     1      -8.484  -4.001   2.525  1.00  0.00           H  
HETATM   67  H14 UNL     1      -6.213  -4.717   1.947  1.00  0.00           H  
HETATM   68  H15 UNL     1      -0.683   1.229   0.972  1.00  0.00           H  
HETATM   69  H16 UNL     1      -1.737   3.216   1.027  1.00  0.00           H  
HETATM   70  H17 UNL     1      -0.101   1.618  -1.297  1.00  0.00           H  
HETATM   71  H18 UNL     1      -2.016   0.067  -2.434  1.00  0.00           H  
HETATM   72  H19 UNL     1      -0.339  -0.986  -1.844  1.00  0.00           H  
HETATM   73  H20 UNL     1       1.257  -1.373  -2.036  1.00  0.00           H  
HETATM   74  H21 UNL     1       2.447  -3.770  -1.603  1.00  0.00           H  
HETATM   75  H22 UNL     1       4.880  -4.143  -1.310  1.00  0.00           H  
HETATM   76  H23 UNL     1       4.033  -4.025   0.242  1.00  0.00           H  
HETATM   77  H24 UNL     1       8.184  -2.028   1.380  1.00  0.00           H  
HETATM   78  H25 UNL     1       6.115  -0.250   0.070  1.00  0.00           H  
HETATM   79  H26 UNL     1       9.389  -0.594   1.934  1.00  0.00           H  
HETATM   80  H27 UNL     1      10.854   1.259   2.558  1.00  0.00           H  
HETATM   81  H28 UNL     1      11.138   4.112   1.367  1.00  0.00           H  
HETATM   82  H29 UNL     1       8.159   3.990   0.778  1.00  0.00           H  
HETATM   83  H30 UNL     1       6.679   2.119   0.147  1.00  0.00           H  
HETATM   84  H31 UNL     1       4.502  -2.697  -2.970  1.00  0.00           H  
HETATM   85  H32 UNL     1       3.105  -2.306  -4.488  1.00  0.00           H  
HETATM   86  H33 UNL     1       4.842  -0.619  -1.983  1.00  0.00           H  
HETATM   87  H34 UNL     1       2.910   0.012  -4.005  1.00  0.00           H  
HETATM   88  H35 UNL     1       2.424   0.841  -1.992  1.00  0.00           H  
HETATM   89  H36 UNL     1       3.858   1.270  -0.424  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3   30   57
CONECT    3    4
CONECT    4    5   26   58
CONECT    5    6
CONECT    6    7    7   24
CONECT    7    8   15
CONECT    8    9    9   14
CONECT    9   10   59
CONECT   10   11   11   60
CONECT   11   12   13
CONECT   12   61
CONECT   13   14   14   62
CONECT   14   63
CONECT   15   16
CONECT   16   17   17   23
CONECT   17   18   64
CONECT   18   19   20   20
CONECT   19   65
CONECT   20   21   66
CONECT   21   22   23   23
CONECT   22   67
CONECT   23   24
CONECT   24   25   25
CONECT   26   27   28   68
CONECT   27   69
CONECT   28   29   30   70
CONECT   29   71
CONECT   30   31   72
CONECT   31   32
CONECT   32   33   52   73
CONECT   33   34
CONECT   34   35   48   74
CONECT   35   36   75   76
CONECT   36   37
CONECT   37   38   38   39
CONECT   39   40   40   77
CONECT   40   41   78
CONECT   41   42   42   47
CONECT   42   43   79
CONECT   43   44   44   80
CONECT   44   45   46
CONECT   45   81
CONECT   46   47   47   82
CONECT   47   83
CONECT   48   49   50   84
CONECT   49   85
CONECT   50   51   52   86
CONECT   51   87
CONECT   52   53   88
CONECT   53   89
END

HMDB0040540
     RDKit          3D
Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside]
 89 94  0  0  0  0  0  0  0  0999 V2000
   -0.7903   -2.5552    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682   -1.2551   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0169   -0.6957    1.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6452    0.5590    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7185    0.2964   -0.1705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0192    0.1040    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9545    1.0840    0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7817    2.4669   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7208    3.4061    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6318    4.7280   -0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6129    5.1478   -0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5385    6.4827   -1.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6705    4.2218   -1.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7679    2.8990   -0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1481    0.7301    0.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4646   -0.4570    1.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7387   -0.7411    1.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0938   -1.9921    2.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3848   -2.2517    2.7113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1807   -3.0335    2.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9110   -2.7582    1.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9724   -3.7882    1.6247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5664   -1.5001    1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3175   -1.2005    0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4823   -2.1227    0.6941 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0580   -0.4417    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9395    0.6250    1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1020    0.4118    1.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9488    1.4733    2.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5958    2.7572    1.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4247    3.8435    2.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4256    2.9724    1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5929    1.9229    0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5614   -2.1929   -2.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8240   -0.0423   -3.6360 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8689   -0.0372   -1.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687    0.3889   -0.3077 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4393    0.0876    1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0676   -2.5528    2.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4836   -4.0007    2.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2132   -4.7168    1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6830    1.2294    0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371    3.2159    1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1007    1.6177   -1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0157    0.0667   -2.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2573   -1.3729   -2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466   -3.7697   -1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8805   -4.1430   -1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0330   -4.0246    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1840   -2.0277    1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1152   -0.2497    0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3889   -0.5943    1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8541    1.2593    2.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1377    4.1116    1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1594    3.9904    0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6785    2.1193    0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019   -2.6967   -2.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050   -2.3060   -4.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421   -0.6187   -1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096    0.0115   -4.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    0.8412   -1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8580    1.2700   -0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
{6-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₆H₃₆O₁₇

Average Molecular Weight

740.6608

Monoisotopic Molecular Weight

740.195249726

IUPAC Name

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

Traditional Name

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

CAS Registry Number

102231-39-0

SMILES

CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1OC1OC(COC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C36H36O17/c1-15-32(52-36-30(46)28(44)26(42)23(51-36)14-48-24(41)11-4-16-2-7-18(37)8-3-16)29(45)31(47)35(49-15)53-34-27(43)25-21(40)12-20(39)13-22(25)50-33(34)17-5-9-19(38)10-6-17/h2-13,15,23,26,28-32,35-40,42,44-47H,14H2,1H3/b11-4+

InChI Key

VZCQGYCHGJQNAD-NYYWCZLTSA-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
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Coumaric acid ester
Hydroxycinnamic acid or derivatives
Cinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Chromone
Disaccharide
Benzopyran
1-benzopyran
Styrene
Pyranone
Fatty acid ester
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Pyran
Oxane
Fatty acyl
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Acetal
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Polyol
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040540)
Cytoplasm (HMDB: HMDB0040540)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040540)

Source

Exogenous

Exogenous (HMDB: HMDB0040540)

Food

Food (HMDB: HMDB0040540)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Plant (HMDB: HMDB0040540)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040540)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	337 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.32 g/L	ALOGPS
logP	2.26	ALOGPS
logP	2.17	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	271.59 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	179.71 m³·mol⁻¹	ChemAxon
Polarizability	73 Å³	ChemAxon
Number of Rings	6	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]+	251.147	30932474
DeepCCS	[M-H]-	249.251	30932474
DeepCCS	[M-2H]-	282.667	30932474
DeepCCS	[M+Na]+	256.816	30932474
AllCCS	[M+H]+	255.7	32859911
AllCCS	[M+H-H2O]+	255.3	32859911
AllCCS	[M+NH4]+	256.0	32859911
AllCCS	[M+Na]+	256.0	32859911
AllCCS	[M-H]-	248.0	32859911
AllCCS	[M+Na-2H]-	251.7	32859911
AllCCS	[M+HCOO]-	255.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside]	CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1OC1OC(COC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C(O)C1O	8302.3	Standard polar	33892256
Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside]	CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1OC1OC(COC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C(O)C1O	5777.6	Standard non polar	33892256
Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside]	CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1OC1OC(COC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C(O)C1O	6949.3	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-[4''-(p-coumaroylglucosyl)rhamnoside] GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fs-5429730600-4effb6699ce390889151	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside] 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-[4''-(p-coumaroylglucosyl)rhamnoside] 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-[4''-(p-coumaroylglucosyl)rhamnoside] 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-[4''-(p-coumaroylglucosyl)rhamnoside] 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-[4''-(p-coumaroylglucosyl)rhamnoside] GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside] GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside] GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside] GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside] GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside] 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-[4''-(p-coumaroylglucosyl)rhamnoside] 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-[4''-(p-coumaroylglucosyl)rhamnoside] 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-[4''-(p-coumaroylglucosyl)rhamnoside] 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-[4''-(p-coumaroylglucosyl)rhamnoside] 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-[4''-(p-coumaroylglucosyl)rhamnoside] 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-[4''-(p-coumaroylglucosyl)rhamnoside] GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside] GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside] GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside] GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside] GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside] GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside] GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside] GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside] GC-MS (TMS_2_15) - 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-[4''-(p-coumaroylglucosyl)rhamnoside] 10V, Positive-QTOF	splash10-000i-0490710500-18e3b6b9f094b9ef8d08	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside] 20V, Positive-QTOF	splash10-000i-0290300000-05173a386a695f5169b1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside] 40V, Positive-QTOF	splash10-052r-0790100000-1ec71b64cbf4cec31ae0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside] 10V, Negative-QTOF	splash10-01pa-0941200300-6a747561e6e0bfe1df3e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside] 20V, Negative-QTOF	splash10-01p9-0970200100-19157d4c1002eb32ce3e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside] 40V, Negative-QTOF	splash10-01p9-0970000000-3ffda111c2bb575b7884	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside] 10V, Positive-QTOF	splash10-0006-0000000900-750f2b00bcb4b59c3e7b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside] 20V, Positive-QTOF	splash10-0006-0000000900-5c164a9e1ca36c37f5ed	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside] 40V, Positive-QTOF	splash10-0udl-1900001400-afff188885a4f4b90a31	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside] 10V, Negative-QTOF	splash10-000i-0000000900-abdeb3a4263fcb5111a3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside] 20V, Negative-QTOF	splash10-000i-0300000900-d48c6a873303c60e844d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside] 40V, Negative-QTOF	splash10-0mii-1910010200-777572937d0ccd788807	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020309

KNApSAcK ID

Not Available

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

131752848

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside] (HMDB0040540)

MOL for HMDB0040540 (Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside])

3D MOL for HMDB0040540 (Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside])

3D SDF for HMDB0040540 (Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside])

3D-SDF for HMDB0040540 (Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside])

PDB for HMDB0040540 (Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside])

3D PDB for HMDB0040540 (Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside])

SMILES for HMDB0040540 (Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside])

INCHI for HMDB0040540 (Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside])

Structure for HMDB0040540 (Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside])

3D Structure for HMDB0040540 (Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra