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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 21:23:46 UTC

Update Date

2021-09-23 21:23:48 UTC

HMDB ID

HMDB0302878

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Kaempferol 3-O-arabinosyl 7-O-rhamnoside

Description

Kaempferol 3-o-arabinosyl 7-o-rhamnoside is a member of the class of compounds known as flavonoid-7-o-glycosides. Flavonoid-7-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Kaempferol 3-o-arabinosyl 7-o-rhamnoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-o-arabinosyl 7-o-rhamnoside can be found in pepper (spice), which makes kaempferol 3-o-arabinosyl 7-o-rhamnoside a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241220382D          

 40 44  0  0  0  0            999 V2000
   -7.1203    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    4.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    4.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8447    3.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6665    3.4641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.0146    2.7162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -9.7192    2.1132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3710    2.8611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5492    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2455    1.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8891    1.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8364    2.6437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1402    4.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9175   -0.0325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6551   -0.8146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8302   -0.8068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5827   -0.0198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2546    0.4587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2624    1.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8005    0.2425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3390   -1.4697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1337   -1.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7910   -2.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
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  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
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  4 18  1  0  0  0  0
 16 19  1  0  0  0  0
  2 26  1  0  0  0  0
  9 36  1  0  0  0  0
 20 21  1  0  0  0  0
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 25 26  1  1  0  0  0
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 21 30  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  1  0  0  0
 34 37  1  1  0  0  0
 33 38  1  6  0  0  0
 32 39  1  1  0  0  0
 39 40  1  0  0  0  0
M  END

HMDB0302878
     RDKit          3D
Kaempferol 3-O-arabinosyl 7-O-rhamnoside
 68 72  0  0  0  0  0  0  0  0999 V2000
    7.6329   -0.4738   -2.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8553   -0.4708   -0.7662 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6842    0.2886   -0.8479 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7536   -0.1341    0.1092 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9794   -1.1212   -0.4786 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6345   -1.0844   -0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -2.1908   -1.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003   -2.2020   -1.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640   -3.2894   -2.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755   -1.1069   -1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -1.0815   -1.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921   -2.0569   -1.9436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1326    0.0501   -0.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4982    0.0124   -1.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2749   -0.6042   -0.2230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6351   -1.8994   -0.6143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8726   -2.2099   -0.1538 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7820   -2.4296   -1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0682   -2.7517   -0.9716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3508   -1.0991    0.7168 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0330   -1.3197    2.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5325    0.0827    0.1526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2010    0.5017   -0.9995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719    1.1249   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2057    2.3519    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4650    2.7289   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0240    3.9060    0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152    4.6866    1.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8464    5.8449    1.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0333    4.3246    1.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4948    3.1834    0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2467    1.0388   -0.2213 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4636    0.0027   -0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8396   -0.0162   -0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4610   -0.6349    1.3602 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6065   -0.3988    2.4361 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7017    0.1897    1.5709 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2909    1.5209    1.7629 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6574    0.0712    0.3972 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7205   -0.7731    0.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7214    0.5580   -2.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6434   -0.8642   -1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5590   -1.5164   -0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6479   -0.7673    0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8521   -3.1458    0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7606    6.1930    1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4386    4.9158    2.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842    2.9042    1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420    0.8786    0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6617   -1.7175    1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4919   -1.1686    3.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2110   -0.1171    2.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0149    1.0901    0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7560   -0.8556    1.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
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 35 63  1  6
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 37 65  1  1
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 39 67  1  6
 40 68  1  0
M  END


  Mrv0541 02241220382D          

 40 44  0  0  0  0            999 V2000
   -7.1203    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6913    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2624    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1337   -1.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7910   -2.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  8 17  2  0  0  0  0
  4 18  1  0  0  0  0
 16 19  1  0  0  0  0
  2 26  1  0  0  0  0
  9 36  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  1  0  0  0
 24 27  1  6  0  0  0
 23 28  1  6  0  0  0
 22 29  1  1  0  0  0
 21 30  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  1  0  0  0
 34 37  1  1  0  0  0
 33 38  1  6  0  0  0
 32 39  1  1  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302878

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)=C(O3)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O14/c1-9-17(30)20(33)22(35)25(36-9)37-12-6-13(29)16-14(7-12)38-23(10-2-4-11(28)5-3-10)24(19(16)32)40-26-21(34)18(31)15(8-27)39-26/h2-7,9,15,17-18,20-22,25-31,33-35H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,25-,26-/m0/s1

> <INCHI_KEY>
JIGYKOJSDSJFFW-WPHUGAQISA-N

> <FORMULA>
C26H28O14

> <MOLECULAR_WEIGHT>
564.4921

> <EXACT_MASS>
564.147905604

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
54.74835523007363

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
-0.4320931589999991

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.73802761889248

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.10201794275973

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981152416465515

> <JCHEM_POLAR_SURFACE_AREA>
225.05999999999997

> <JCHEM_REFRACTIVITY>
131.9328

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.03e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302878
     RDKit          3D
Kaempferol 3-O-arabinosyl 7-O-rhamnoside
 68 72  0  0  0  0  0  0  0  0999 V2000
    7.6329   -0.4738   -2.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8553   -0.4708   -0.7662 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6842    0.2886   -0.8479 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7536   -0.1341    0.1092 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9794   -1.1212   -0.4786 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6345   -1.0844   -0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -2.1908   -1.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003   -2.2020   -1.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640   -3.2894   -2.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755   -1.1069   -1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -1.0815   -1.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921   -2.0569   -1.9436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1326    0.0501   -0.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4982    0.0124   -1.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2749   -0.6042   -0.2230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6351   -1.8994   -0.6143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8726   -2.2099   -0.1538 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7820   -2.4296   -1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0682   -2.7517   -0.9716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3508   -1.0991    0.7168 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0330   -1.3197    2.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5325    0.0827    0.1526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2010    0.5017   -0.9995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719    1.1249   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2057    2.3519    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4650    2.7289   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0240    3.9060    0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152    4.6866    1.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8464    5.8449    1.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0333    4.3246    1.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4948    3.1834    0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2467    1.0388   -0.2213 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4636    0.0027   -0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8396   -0.0162   -0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4610   -0.6349    1.3602 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6065   -0.3988    2.4361 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7017    0.1897    1.5709 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2909    1.5209    1.7629 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6574    0.0712    0.3972 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7205   -0.7731    0.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7214    0.5580   -2.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6434   -0.8642   -1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1420   -1.1758   -2.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5590   -1.5164   -0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932    0.7509    0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6720   -3.0106   -1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6386   -4.0718   -2.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6479   -0.7673    0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8521   -3.1458    0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8191   -1.5594   -2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3256   -3.2655   -1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5098   -3.1679   -1.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4259   -0.8704    0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0953   -2.2697    2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4135    0.8780    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5678    0.4669   -1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0179    2.1399   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0174    4.1352   -0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7606    6.1930    1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4386    4.9158    2.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842    2.9042    1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420    0.8786    0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6617   -1.7175    1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4919   -1.1686    3.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2110   -0.1171    2.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4109    2.0717    0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0149    1.0901    0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7560   -0.8556    1.6942 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  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 13 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 24 32  1  0
 32 33  1  0
 33 34  2  0
  4 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39  2  1  0
 34  6  1  0
 33 10  1  0
 22 15  1  0
 31 25  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  1
  4 45  1  1
  7 46  1  0
  9 47  1  0
 15 48  1  1
 17 49  1  1
 18 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  1
 21 54  1  0
 22 55  1  1
 23 56  1  0
 26 57  1  0
 27 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
 34 62  1  0
 35 63  1  6
 36 64  1  0
 37 65  1  1
 38 66  1  0
 39 67  1  6
 40 68  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -13.291   5.476   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.625   4.706   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.625   3.166   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.291   2.396   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.957   3.166   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.957   4.706   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -10.624   5.476   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -10.624   2.396   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.290   3.166   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.290   4.706   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.956   5.476   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.623   7.786   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.956   7.016   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.623   4.706   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.289   5.476   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.289   7.016   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -10.624   0.856   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -13.291   0.856   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.955   7.786   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -18.377   6.602   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -19.911   6.466   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -20.561   5.070   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -19.677   3.809   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -18.143   3.945   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -17.493   5.341   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -15.959   5.476   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -17.258   2.684   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -20.326   2.413   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -22.095   4.935   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -20.795   7.727   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -9.179  -0.061   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -8.690  -1.521   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.150  -1.506   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.688  -0.037   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.942   0.856   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -7.956   2.396   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -5.228   0.453   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -6.233  -2.743   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -9.583  -2.775   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -8.943  -4.176   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   26                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   17                                                  
CONECT    9    8   10   36                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16                                                       
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   19                                                  
CONECT   17    8                                                            
CONECT   18    4                                                            
CONECT   19   16                                                            
CONECT   20   21   25                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   20   26                                                  
CONECT   26    2   25                                                       
CONECT   27   24                                                            
CONECT   28   23                                                            
CONECT   29   22                                                            
CONECT   30   21                                                            
CONECT   31   32   35                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35   37                                                  
CONECT   35   34   31   36                                                  
CONECT   36    9   35                                                       
CONECT   37   34                                                            
CONECT   38   33                                                            
CONECT   39   32   40                                                       
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

COMPND    HMDB0302878
HETATM    1  C1  UNL     1       7.633  -0.474  -2.051  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.855  -0.471  -0.766  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.684   0.289  -0.848  1.00  0.00           O  
HETATM    4  C3  UNL     1       4.754  -0.134   0.109  1.00  0.00           C  
HETATM    5  O2  UNL     1       3.979  -1.121  -0.479  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.634  -1.084  -0.696  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.054  -2.191  -1.306  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.700  -2.202  -1.546  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.064  -3.289  -2.157  1.00  0.00           O  
HETATM   10  C7  UNL     1      -0.075  -1.107  -1.178  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.430  -1.081  -1.399  1.00  0.00           C  
HETATM   12  O4  UNL     1      -1.992  -2.057  -1.944  1.00  0.00           O  
HETATM   13  C9  UNL     1      -2.133   0.050  -0.999  1.00  0.00           C  
HETATM   14  O5  UNL     1      -3.498   0.012  -1.240  1.00  0.00           O  
HETATM   15  C10 UNL     1      -4.275  -0.604  -0.223  1.00  0.00           C  
HETATM   16  O6  UNL     1      -4.635  -1.899  -0.614  1.00  0.00           O  
HETATM   17  C11 UNL     1      -5.873  -2.210  -0.154  1.00  0.00           C  
HETATM   18  C12 UNL     1      -6.782  -2.430  -1.350  1.00  0.00           C  
HETATM   19  O7  UNL     1      -8.068  -2.752  -0.972  1.00  0.00           O  
HETATM   20  C13 UNL     1      -6.351  -1.099   0.717  1.00  0.00           C  
HETATM   21  O8  UNL     1      -6.033  -1.320   2.050  1.00  0.00           O  
HETATM   22  C14 UNL     1      -5.533   0.083   0.153  1.00  0.00           C  
HETATM   23  O9  UNL     1      -6.201   0.502  -1.000  1.00  0.00           O  
HETATM   24  C15 UNL     1      -1.572   1.125  -0.412  1.00  0.00           C  
HETATM   25  C16 UNL     1      -2.206   2.352   0.039  1.00  0.00           C  
HETATM   26  C17 UNL     1      -3.465   2.729  -0.313  1.00  0.00           C  
HETATM   27  C18 UNL     1      -4.024   3.906   0.210  1.00  0.00           C  
HETATM   28  C19 UNL     1      -3.315   4.687   1.075  1.00  0.00           C  
HETATM   29  O10 UNL     1      -3.846   5.845   1.599  1.00  0.00           O  
HETATM   30  C20 UNL     1      -2.033   4.325   1.446  1.00  0.00           C  
HETATM   31  C21 UNL     1      -1.495   3.183   0.938  1.00  0.00           C  
HETATM   32  O11 UNL     1      -0.247   1.039  -0.221  1.00  0.00           O  
HETATM   33  C22 UNL     1       0.464   0.003  -0.574  1.00  0.00           C  
HETATM   34  C23 UNL     1       1.840  -0.016  -0.343  1.00  0.00           C  
HETATM   35  C24 UNL     1       5.461  -0.635   1.360  1.00  0.00           C  
HETATM   36  O12 UNL     1       4.606  -0.399   2.436  1.00  0.00           O  
HETATM   37  C25 UNL     1       6.702   0.190   1.571  1.00  0.00           C  
HETATM   38  O13 UNL     1       6.291   1.521   1.763  1.00  0.00           O  
HETATM   39  C26 UNL     1       7.657   0.071   0.397  1.00  0.00           C  
HETATM   40  O14 UNL     1       8.721  -0.773   0.713  1.00  0.00           O  
HETATM   41  H1  UNL     1       7.721   0.558  -2.467  1.00  0.00           H  
HETATM   42  H2  UNL     1       8.643  -0.864  -1.851  1.00  0.00           H  
HETATM   43  H3  UNL     1       7.142  -1.176  -2.743  1.00  0.00           H  
HETATM   44  H4  UNL     1       6.559  -1.516  -0.531  1.00  0.00           H  
HETATM   45  H5  UNL     1       4.193   0.751   0.413  1.00  0.00           H  
HETATM   46  H6  UNL     1       2.672  -3.011  -1.575  1.00  0.00           H  
HETATM   47  H7  UNL     1       0.639  -4.072  -2.417  1.00  0.00           H  
HETATM   48  H8  UNL     1      -3.648  -0.767   0.700  1.00  0.00           H  
HETATM   49  H9  UNL     1      -5.852  -3.146   0.451  1.00  0.00           H  
HETATM   50  H10 UNL     1      -6.819  -1.559  -2.010  1.00  0.00           H  
HETATM   51  H11 UNL     1      -6.326  -3.266  -1.933  1.00  0.00           H  
HETATM   52  H12 UNL     1      -8.510  -3.168  -1.772  1.00  0.00           H  
HETATM   53  H13 UNL     1      -7.426  -0.870   0.620  1.00  0.00           H  
HETATM   54  H14 UNL     1      -6.095  -2.270   2.304  1.00  0.00           H  
HETATM   55  H15 UNL     1      -5.414   0.878   0.902  1.00  0.00           H  
HETATM   56  H16 UNL     1      -5.568   0.467  -1.741  1.00  0.00           H  
HETATM   57  H17 UNL     1      -4.018   2.140  -1.018  1.00  0.00           H  
HETATM   58  H18 UNL     1      -5.017   4.135  -0.112  1.00  0.00           H  
HETATM   59  H19 UNL     1      -4.761   6.193   1.395  1.00  0.00           H  
HETATM   60  H20 UNL     1      -1.439   4.916   2.128  1.00  0.00           H  
HETATM   61  H21 UNL     1      -0.484   2.904   1.235  1.00  0.00           H  
HETATM   62  H22 UNL     1       2.242   0.879   0.139  1.00  0.00           H  
HETATM   63  H23 UNL     1       5.662  -1.717   1.329  1.00  0.00           H  
HETATM   64  H24 UNL     1       4.492  -1.169   3.024  1.00  0.00           H  
HETATM   65  H25 UNL     1       7.211  -0.117   2.509  1.00  0.00           H  
HETATM   66  H26 UNL     1       6.411   2.072   0.960  1.00  0.00           H  
HETATM   67  H27 UNL     1       8.015   1.090   0.162  1.00  0.00           H  
HETATM   68  H28 UNL     1       8.756  -0.856   1.694  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3   39   44
CONECT    3    4
CONECT    4    5   35   45
CONECT    5    6
CONECT    6    7    7   34
CONECT    7    8   46
CONECT    8    9   10   10
CONECT    9   47
CONECT   10   11   33
CONECT   11   12   12   13
CONECT   13   14   24   24
CONECT   14   15
CONECT   15   16   22   48
CONECT   16   17
CONECT   17   18   20   49
CONECT   18   19   50   51
CONECT   19   52
CONECT   20   21   22   53
CONECT   21   54
CONECT   22   23   55
CONECT   23   56
CONECT   24   25   32
CONECT   25   26   26   31
CONECT   26   27   57
CONECT   27   28   28   58
CONECT   28   29   30
CONECT   29   59
CONECT   30   31   31   60
CONECT   31   61
CONECT   32   33
CONECT   33   34   34
CONECT   34   62
CONECT   35   36   37   63
CONECT   36   64
CONECT   37   38   39   65
CONECT   38   66
CONECT   39   40   67
CONECT   40   68
END

HMDB0302878
     RDKit          3D
Kaempferol 3-O-arabinosyl 7-O-rhamnoside
 68 72  0  0  0  0  0  0  0  0999 V2000
    7.6329   -0.4738   -2.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8553   -0.4708   -0.7662 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6842    0.2886   -0.8479 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7536   -0.1341    0.1092 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9794   -1.1212   -0.4786 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6345   -1.0844   -0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -2.1908   -1.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003   -2.2020   -1.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640   -3.2894   -2.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755   -1.1069   -1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -1.0815   -1.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921   -2.0569   -1.9436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1326    0.0501   -0.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4982    0.0124   -1.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2749   -0.6042   -0.2230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6351   -1.8994   -0.6143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8726   -2.2099   -0.1538 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7820   -2.4296   -1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0682   -2.7517   -0.9716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3508   -1.0991    0.7168 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0330   -1.3197    2.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5325    0.0827    0.1526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2010    0.5017   -0.9995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719    1.1249   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2057    2.3519    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4650    2.7289   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0240    3.9060    0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152    4.6866    1.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8464    5.8449    1.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0333    4.3246    1.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4948    3.1834    0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2467    1.0388   -0.2213 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4636    0.0027   -0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8396   -0.0162   -0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4610   -0.6349    1.3602 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6065   -0.3988    2.4361 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7017    0.1897    1.5709 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2909    1.5209    1.7629 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6574    0.0712    0.3972 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7205   -0.7731    0.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7214    0.5580   -2.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6434   -0.8642   -1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1420   -1.1758   -2.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5590   -1.5164   -0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932    0.7509    0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6720   -3.0106   -1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6386   -4.0718   -2.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6479   -0.7673    0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8521   -3.1458    0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8191   -1.5594   -2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3256   -3.2655   -1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5098   -3.1679   -1.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4259   -0.8704    0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0953   -2.2697    2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4135    0.8780    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5678    0.4669   -1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0179    2.1399   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0174    4.1352   -0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7606    6.1930    1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4386    4.9158    2.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842    2.9042    1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420    0.8786    0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6617   -1.7175    1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4919   -1.1686    3.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2110   -0.1171    2.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4109    2.0717    0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0149    1.0901    0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7560   -0.8556    1.6942 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  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 13 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 24 32  1  0
 32 33  1  0
 33 34  2  0
  4 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39  2  1  0
 34  6  1  0
 33 10  1  0
 22 15  1  0
 31 25  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  1
  4 45  1  1
  7 46  1  0
  9 47  1  0
 15 48  1  1
 17 49  1  1
 18 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  1
 21 54  1  0
 22 55  1  1
 23 56  1  0
 26 57  1  0
 27 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
 34 62  1  0
 35 63  1  6
 36 64  1  0
 37 65  1  1
 38 66  1  0
 39 67  1  6
 40 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₂₈O₁₄

Average Molecular Weight

564.4921

Monoisotopic Molecular Weight

564.147905604

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)=C(O3)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C26H28O14/c1-9-17(30)20(33)22(35)25(36-9)37-12-6-13(29)16-14(7-12)38-23(10-2-4-11(28)5-3-10)24(19(16)32)40-26-21(34)18(31)15(8-27)39-26/h2-7,9,15,17-18,20-22,25-31,33-35H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,25-,26-/m0/s1

InChI Key

JIGYKOJSDSJFFW-WPHUGAQISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Pepper (Spice) (FooDB: FOOD00139)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.17	ALOGPS
logP	-0.43	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	8.1	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	225.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	131.93 m³·mol⁻¹	ChemAxon
Polarizability	54.75 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	225.5	32859911
AllCCS	[M+H-H2O]+	223.984	32859911
AllCCS	[M+Na]+	227.261	32859911
AllCCS	[M+NH4]+	226.873	32859911
AllCCS	[M-H]-	220.134	32859911
AllCCS	[M+Na-2H]-	221.838	32859911
AllCCS	[M+HCOO]-	223.857	32859911
DeepCCS	[M+H]+	221.363	30932474
DeepCCS	[M-H]-	219.485	30932474
DeepCCS	[M-2H]-	253.427	30932474
DeepCCS	[M+Na]+	227.256	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-arabinosyl 7-O-rhamnoside 10V, Positive-QTOF	splash10-014i-0120940000-3e250d38472548b9cd56	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-arabinosyl 7-O-rhamnoside 20V, Positive-QTOF	splash10-000i-0290600000-a806a1e1d6a25808dd3f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-arabinosyl 7-O-rhamnoside 40V, Positive-QTOF	splash10-000i-1290100000-7ecddfd36c71788d8c0a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-arabinosyl 7-O-rhamnoside 10V, Negative-QTOF	splash10-03dj-2205980000-15547066f6695e2b925a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-arabinosyl 7-O-rhamnoside 20V, Negative-QTOF	splash10-00ls-1444920000-1f0ac82a7bd38ee32256	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-arabinosyl 7-O-rhamnoside 40V, Negative-QTOF	splash10-001r-3393100000-d07ccd023c99ae6ed0e2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-arabinosyl 7-O-rhamnoside 10V, Positive-QTOF	splash10-014i-0000090000-2b44d7c7097dece6794d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-arabinosyl 7-O-rhamnoside 20V, Positive-QTOF	splash10-014i-0000090000-13ffcb50b5c7ddcda668	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-arabinosyl 7-O-rhamnoside 40V, Positive-QTOF	splash10-00kb-2090150000-07608fe8afa4daa20671	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-arabinosyl 7-O-rhamnoside 10V, Negative-QTOF	splash10-03di-0000090000-1ddcbbabd04d8a1d8d41	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-arabinosyl 7-O-rhamnoside 20V, Negative-QTOF	splash10-03di-0030090000-d30ab537f560397de18b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-arabinosyl 7-O-rhamnoside 40V, Negative-QTOF	splash10-001m-4391030000-09fc2db0cae6e6338622	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB006631

KNApSAcK ID

Not Available

Chemspider ID

59696406

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

60208850

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Kaempferol 3-O-arabinosyl 7-O-rhamnoside (HMDB0302878)

MOL for HMDB0302878 (Kaempferol 3-O-arabinosyl 7-O-rhamnoside)

3D MOL for HMDB0302878 (Kaempferol 3-O-arabinosyl 7-O-rhamnoside)

3D SDF for HMDB0302878 (Kaempferol 3-O-arabinosyl 7-O-rhamnoside)

3D-SDF for HMDB0302878 (Kaempferol 3-O-arabinosyl 7-O-rhamnoside)

PDB for HMDB0302878 (Kaempferol 3-O-arabinosyl 7-O-rhamnoside)

3D PDB for HMDB0302878 (Kaempferol 3-O-arabinosyl 7-O-rhamnoside)

SMILES for HMDB0302878 (Kaempferol 3-O-arabinosyl 7-O-rhamnoside)

INCHI for HMDB0302878 (Kaempferol 3-O-arabinosyl 7-O-rhamnoside)

Structure for HMDB0302878 (Kaempferol 3-O-arabinosyl 7-O-rhamnoside)

3D Structure for HMDB0302878 (Kaempferol 3-O-arabinosyl 7-O-rhamnoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra