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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 17:41:34 UTC

Update Date

2021-09-23 17:41:34 UTC

HMDB ID

HMDB0302426

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Kaempferol 3-rhamno-glucoside

Description

Kaempferol 3-rhamno-glucoside, also known as nicotiflorin or kaempferol 3-rutinoside, is a member of the class of compounds known as flavonoid-3-o-glycosides. Flavonoid-3-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Kaempferol 3-rhamno-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-rhamno-glucoside can be found in ginkgo nuts and tea, which makes kaempferol 3-rhamno-glucoside a potential biomarker for the consumption of these food products.

Structure

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


  Mrv0541 02241220382D          

 42 46  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
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   -4.2624    1.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6913   -1.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913   -2.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9664   -2.6614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4966   -4.7788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2414   -3.3064    0.0000 C   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
  6  5  2  0  0  0  0
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  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
  9 27  1  0  0  0  0
  2 20  1  0  0  0  0
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 37 38  1  0  0  0  0
 37 39  1  6  0  0  0
 36 40  1  6  0  0  0
 35 41  1  1  0  0  0
 34 42  1  6  0  0  0
M  END

HMDB0302426
     RDKit          3D
Kaempferol 3-rhamno-glucoside
 72 76  0  0  0  0  0  0  0  0999 V2000
    6.8344   -0.6628   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7366    0.3403   -0.4288 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.8495    0.8694   -1.6145 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.8671   -0.1358   -1.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936   -0.7028   -0.2335 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1950   -1.1748   -0.9283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216   -1.7527    0.0329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3875   -1.7895   -0.6227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1761   -0.6326   -0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3743    2.4276   -2.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755    2.1755   -3.5956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5985    1.4571   -1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5198   -3.0587    0.3479 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2825   -4.0004    0.9816 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7319   -2.7717    1.1779 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4475   -3.9678    1.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158   -1.7728    0.5395 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3526   -1.1279    1.5423 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0554    2.3609   -1.4556 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.2259    1.7622   -0.3727 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9749    1.9982    0.7765 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9873    0.2101    0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5116    5.0999   -1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1059   -3.4766   -0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3314   -3.9345    0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3050   -2.3136   -0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0739    2.8010   -1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2623    4.5457    0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8822    1.9948   -1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9112    1.1940    1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
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 39 69  1  1
 40 70  1  0
 41 71  1  6
 42 72  1  0
M  END


  Mrv0541 02241220382D          

 42 46  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
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   -6.9664   -2.6614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4177   -3.3520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0452   -4.0881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2216   -4.1337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7702   -3.4431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1426   -2.7070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9464   -3.4887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8491   -4.8699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4966   -4.7788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2414   -3.3064    0.0000 C   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
  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
  9 27  1  0  0  0  0
  2 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  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
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 25 28  1  6  0  0  0
 24 29  1  1  0  0  0
 22 30  1  1  0  0  0
 30 31  1  0  0  0  0
 23 32  1  6  0  0  0
 38 31  1  1  0  0  0
 33 34  1  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  6  0  0  0
 36 40  1  6  0  0  0
 35 41  1  1  0  0  0
 34 42  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0302426

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

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

> <INCHI_KEY>
RTATXGUCZHCSNG-QHWHWDPRSA-N

> <FORMULA>
C27H30O15

> <MOLECULAR_WEIGHT>
594.5181

> <EXACT_MASS>
594.15847029

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
56.68497760432035

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
-0.5651956533333328

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.440142854592946

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433889540242962

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648686043788379

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999996

> <JCHEM_REFRACTIVITY>
138.1642

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302426
     RDKit          3D
Kaempferol 3-rhamno-glucoside
 72 76  0  0  0  0  0  0  0  0999 V2000
    6.8344   -0.6628   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7366    0.3403   -0.4288 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0647    0.1870   -1.6632 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495    0.8694   -1.6145 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0084    0.3696   -0.6341 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8671   -0.1358   -1.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936   -0.7028   -0.2335 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1950   -1.1748   -0.9283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216   -1.7527    0.0329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3875   -1.7895   -0.6227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1761   -0.6326   -0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1357   -0.4128    0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072   -1.3235    1.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713   -2.6403    1.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5270   -3.4142    2.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2345   -2.8719    3.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5825   -3.6567    4.7637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5810   -1.5415    3.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2223   -0.7897    2.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7961    0.7457    0.2228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5616    1.6338   -0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3038    2.8237   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0767    3.7697   -1.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8061    4.9587   -1.7268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1113    3.5860   -2.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3743    2.4276   -2.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755    2.1755   -3.5956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5985    1.4571   -1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8851    0.2928   -1.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9926    0.0648   -2.4747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5198   -3.0587    0.3479 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2825   -4.0004    0.9816 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7319   -2.7717    1.1779 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4475   -3.9678    1.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158   -1.7728    0.5395 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3526   -1.1279    1.5423 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0554    2.3609   -1.4556 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5019    2.8511   -2.6831 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0386    2.6783   -0.3560 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5062    3.9837   -0.4998 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2259    1.7622   -0.3727 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9749    1.9982    0.7765 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9065   -0.9655    0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8138   -0.2804   -0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6346   -1.5906   -0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9873    0.2101    0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3697    0.7217   -2.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958    0.6201   -1.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306   -0.9465   -1.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772    0.1347    0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0613   -1.0352    0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6566   -3.0845    0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2360   -4.4611    2.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4750   -4.1344    4.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1363   -1.1021    4.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5095    0.2645    2.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0537    2.9454    0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5116    5.0999   -1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9492    4.3471   -3.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269    2.8866   -4.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1059   -3.4766   -0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729   -3.9545    1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648   -2.4246    2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3314   -3.9345    0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3050   -2.3136   -0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432   -1.5495    1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    2.8010   -1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1975    3.7827   -2.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5284    2.5701    0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623    4.5457    0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8822    1.9948   -1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9112    1.1940    1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
  9 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
  4 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41  2  1  0
 35  7  1  0
 29 11  1  0
 19 13  1  0
 28 21  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  1
  4 47  1  6
  6 48  1  0
  6 49  1  0
  7 50  1  1
  9 51  1  1
 14 52  1  0
 15 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 22 57  1  0
 24 58  1  0
 25 59  1  0
 27 60  1  0
 31 61  1  6
 32 62  1  0
 33 63  1  1
 34 64  1  0
 35 65  1  6
 36 66  1  0
 37 67  1  1
 38 68  1  0
 39 69  1  1
 40 70  1  0
 41 71  1  6
 42 72  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -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     -15.959   5.476   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -9.290   0.086   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -9.290  -1.454   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.956  -2.224   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.623  -1.454   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.623   0.086   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.956   0.856   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -7.956   2.396   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.289   0.856   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -5.289  -2.224   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -10.624  -2.224   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -10.624  -3.764   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -7.956  -3.764   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0     -13.004  -4.968   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -13.846  -6.257   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -13.151  -7.631   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -11.614  -7.716   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -10.771  -6.427   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -11.466  -5.053   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -9.233  -6.512   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -10.918  -9.090   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -13.994  -8.920   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -15.384  -6.172   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   20                                                  
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   27                                                  
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    2                                                            
CONECT   21   22   26                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24   32                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   28                                                  
CONECT   26   21   25   27                                                  
CONECT   27    9   26                                                       
CONECT   28   25                                                            
CONECT   29   24                                                            
CONECT   30   22   31                                                       
CONECT   31   30   38                                                       
CONECT   32   23                                                            
CONECT   33   34   38                                                       
CONECT   34   33   35   42                                                  
CONECT   35   34   36   41                                                  
CONECT   36   35   37   40                                                  
CONECT   37   36   38   39                                                  
CONECT   38   31   33   37                                                  
CONECT   39   37                                                            
CONECT   40   36                                                            
CONECT   41   35                                                            
CONECT   42   34                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0302426
HETATM    1  C1  UNL     1       6.834  -0.663  -0.280  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.737   0.340  -0.429  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.065   0.187  -1.663  1.00  0.00           O  
HETATM    4  C3  UNL     1       3.849   0.869  -1.614  1.00  0.00           C  
HETATM    5  O2  UNL     1       3.008   0.370  -0.634  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.867  -0.136  -1.245  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.894  -0.703  -0.233  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.195  -1.175  -0.928  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.122  -1.753   0.033  1.00  0.00           C  
HETATM   10  O4  UNL     1      -2.387  -1.790  -0.623  1.00  0.00           O  
HETATM   11  C7  UNL     1      -3.176  -0.633  -0.606  1.00  0.00           C  
HETATM   12  C8  UNL     1      -4.136  -0.413   0.321  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.507  -1.323   1.410  1.00  0.00           C  
HETATM   14  C10 UNL     1      -4.171  -2.640   1.502  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.527  -3.414   2.613  1.00  0.00           C  
HETATM   16  C12 UNL     1      -5.235  -2.872   3.660  1.00  0.00           C  
HETATM   17  O5  UNL     1      -5.583  -3.657   4.764  1.00  0.00           O  
HETATM   18  C13 UNL     1      -5.581  -1.541   3.577  1.00  0.00           C  
HETATM   19  C14 UNL     1      -5.222  -0.790   2.474  1.00  0.00           C  
HETATM   20  O6  UNL     1      -4.796   0.746   0.223  1.00  0.00           O  
HETATM   21  C15 UNL     1      -4.562   1.634  -0.699  1.00  0.00           C  
HETATM   22  C16 UNL     1      -5.304   2.824  -0.728  1.00  0.00           C  
HETATM   23  C17 UNL     1      -5.077   3.770  -1.684  1.00  0.00           C  
HETATM   24  O7  UNL     1      -5.806   4.959  -1.727  1.00  0.00           O  
HETATM   25  C18 UNL     1      -4.111   3.586  -2.652  1.00  0.00           C  
HETATM   26  C19 UNL     1      -3.374   2.428  -2.640  1.00  0.00           C  
HETATM   27  O8  UNL     1      -2.375   2.175  -3.596  1.00  0.00           O  
HETATM   28  C20 UNL     1      -3.598   1.457  -1.669  1.00  0.00           C  
HETATM   29  C21 UNL     1      -2.885   0.293  -1.623  1.00  0.00           C  
HETATM   30  O9  UNL     1      -1.993   0.065  -2.475  1.00  0.00           O  
HETATM   31  C22 UNL     1      -0.520  -3.059   0.348  1.00  0.00           C  
HETATM   32  O10 UNL     1      -1.282  -4.000   0.982  1.00  0.00           O  
HETATM   33  C23 UNL     1       0.732  -2.772   1.178  1.00  0.00           C  
HETATM   34  O11 UNL     1       1.447  -3.968   1.348  1.00  0.00           O  
HETATM   35  C24 UNL     1       1.616  -1.773   0.539  1.00  0.00           C  
HETATM   36  O12 UNL     1       2.353  -1.128   1.542  1.00  0.00           O  
HETATM   37  C25 UNL     1       4.055   2.361  -1.456  1.00  0.00           C  
HETATM   38  O13 UNL     1       4.502   2.851  -2.683  1.00  0.00           O  
HETATM   39  C26 UNL     1       5.039   2.678  -0.356  1.00  0.00           C  
HETATM   40  O14 UNL     1       5.506   3.984  -0.500  1.00  0.00           O  
HETATM   41  C27 UNL     1       6.226   1.762  -0.373  1.00  0.00           C  
HETATM   42  O15 UNL     1       6.975   1.998   0.776  1.00  0.00           O  
HETATM   43  H1  UNL     1       6.907  -0.966   0.804  1.00  0.00           H  
HETATM   44  H2  UNL     1       7.814  -0.280  -0.643  1.00  0.00           H  
HETATM   45  H3  UNL     1       6.635  -1.591  -0.885  1.00  0.00           H  
HETATM   46  H4  UNL     1       4.987   0.210   0.386  1.00  0.00           H  
HETATM   47  H5  UNL     1       3.370   0.722  -2.599  1.00  0.00           H  
HETATM   48  H6  UNL     1       1.396   0.620  -1.904  1.00  0.00           H  
HETATM   49  H7  UNL     1       2.231  -0.946  -1.941  1.00  0.00           H  
HETATM   50  H8  UNL     1       0.577   0.135   0.416  1.00  0.00           H  
HETATM   51  H9  UNL     1      -1.061  -1.035   0.855  1.00  0.00           H  
HETATM   52  H10 UNL     1      -3.657  -3.084   0.686  1.00  0.00           H  
HETATM   53  H11 UNL     1      -4.236  -4.461   2.644  1.00  0.00           H  
HETATM   54  H12 UNL     1      -6.475  -4.134   4.703  1.00  0.00           H  
HETATM   55  H13 UNL     1      -6.136  -1.102   4.390  1.00  0.00           H  
HETATM   56  H14 UNL     1      -5.509   0.265   2.433  1.00  0.00           H  
HETATM   57  H15 UNL     1      -6.054   2.945   0.040  1.00  0.00           H  
HETATM   58  H16 UNL     1      -6.512   5.100  -1.025  1.00  0.00           H  
HETATM   59  H17 UNL     1      -3.949   4.347  -3.398  1.00  0.00           H  
HETATM   60  H18 UNL     1      -2.227   2.887  -4.289  1.00  0.00           H  
HETATM   61  H19 UNL     1      -0.106  -3.477  -0.615  1.00  0.00           H  
HETATM   62  H20 UNL     1      -1.273  -3.955   1.966  1.00  0.00           H  
HETATM   63  H21 UNL     1       0.365  -2.425   2.167  1.00  0.00           H  
HETATM   64  H22 UNL     1       2.331  -3.935   0.873  1.00  0.00           H  
HETATM   65  H23 UNL     1       2.305  -2.314  -0.167  1.00  0.00           H  
HETATM   66  H24 UNL     1       3.243  -1.550   1.667  1.00  0.00           H  
HETATM   67  H25 UNL     1       3.074   2.801  -1.179  1.00  0.00           H  
HETATM   68  H26 UNL     1       4.198   3.783  -2.740  1.00  0.00           H  
HETATM   69  H27 UNL     1       4.528   2.570   0.634  1.00  0.00           H  
HETATM   70  H28 UNL     1       5.262   4.546   0.300  1.00  0.00           H  
HETATM   71  H29 UNL     1       6.882   1.995  -1.237  1.00  0.00           H  
HETATM   72  H30 UNL     1       6.911   1.194   1.342  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   41   46
CONECT    3    4
CONECT    4    5   37   47
CONECT    5    6
CONECT    6    7   48   49
CONECT    7    8   35   50
CONECT    8    9
CONECT    9   10   31   51
CONECT   10   11
CONECT   11   12   12   29
CONECT   12   13   20
CONECT   13   14   14   19
CONECT   14   15   52
CONECT   15   16   16   53
CONECT   16   17   18
CONECT   17   54
CONECT   18   19   19   55
CONECT   19   56
CONECT   20   21
CONECT   21   22   22   28
CONECT   22   23   57
CONECT   23   24   25   25
CONECT   24   58
CONECT   25   26   59
CONECT   26   27   28   28
CONECT   27   60
CONECT   28   29
CONECT   29   30   30
CONECT   31   32   33   61
CONECT   32   62
CONECT   33   34   35   63
CONECT   34   64
CONECT   35   36   65
CONECT   36   66
CONECT   37   38   39   67
CONECT   38   68
CONECT   39   40   41   69
CONECT   40   70
CONECT   41   42   71
CONECT   42   72
END

HMDB0302426
     RDKit          3D
Kaempferol 3-rhamno-glucoside
 72 76  0  0  0  0  0  0  0  0999 V2000
    6.8344   -0.6628   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7366    0.3403   -0.4288 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0647    0.1870   -1.6632 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495    0.8694   -1.6145 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0084    0.3696   -0.6341 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8671   -0.1358   -1.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936   -0.7028   -0.2335 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1950   -1.1748   -0.9283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216   -1.7527    0.0329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3875   -1.7895   -0.6227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1761   -0.6326   -0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1357   -0.4128    0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072   -1.3235    1.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713   -2.6403    1.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5270   -3.4142    2.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2345   -2.8719    3.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5825   -3.6567    4.7637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5810   -1.5415    3.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2223   -0.7897    2.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7961    0.7457    0.2228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5616    1.6338   -0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3038    2.8237   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0767    3.7697   -1.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8061    4.9587   -1.7268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1113    3.5860   -2.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3743    2.4276   -2.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755    2.1755   -3.5956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5985    1.4571   -1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8851    0.2928   -1.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9926    0.0648   -2.4747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5198   -3.0587    0.3479 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2825   -4.0004    0.9816 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7319   -2.7717    1.1779 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4475   -3.9678    1.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158   -1.7728    0.5395 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3526   -1.1279    1.5423 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0554    2.3609   -1.4556 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5019    2.8511   -2.6831 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0386    2.6783   -0.3560 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5062    3.9837   -0.4998 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2259    1.7622   -0.3727 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9749    1.9982    0.7765 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9065   -0.9655    0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8138   -0.2804   -0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6346   -1.5906   -0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9873    0.2101    0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3697    0.7217   -2.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958    0.6201   -1.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306   -0.9465   -1.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772    0.1347    0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0613   -1.0352    0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6566   -3.0845    0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2360   -4.4611    2.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4750   -4.1344    4.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1363   -1.1021    4.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5095    0.2645    2.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0537    2.9454    0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5116    5.0999   -1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9492    4.3471   -3.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269    2.8866   -4.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1059   -3.4766   -0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729   -3.9545    1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648   -2.4246    2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3314   -3.9345    0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3050   -2.3136   -0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432   -1.5495    1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    2.8010   -1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1975    3.7827   -2.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5284    2.5701    0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623    4.5457    0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8822    1.9948   -1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9112    1.1940    1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
  9 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
  4 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41  2  1  0
 35  7  1  0
 29 11  1  0
 19 13  1  0
 28 21  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  1
  4 47  1  6
  6 48  1  0
  6 49  1  0
  7 50  1  1
  9 51  1  1
 14 52  1  0
 15 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 22 57  1  0
 24 58  1  0
 25 59  1  0
 27 60  1  0
 31 61  1  6
 32 62  1  0
 33 63  1  1
 34 64  1  0
 35 65  1  6
 36 66  1  0
 37 67  1  1
 38 68  1  0
 39 69  1  1
 40 70  1  0
 41 71  1  6
 42 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-((6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one	ChEBI
Kaempferol 3-O-(6''-O-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside	ChEBI
Kaempferol-3-O-beta-rutinoside	ChEBI
Nicotiflorin	ChEBI
3-((6-O-(6-Deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one	Generator
3-((6-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one	Generator
Kaempferol 3-O-(6''-O-a-L-rhamnopyranosyl)-b-D-glucopyranoside	Generator
Kaempferol 3-O-(6''-O-α-L-rhamnopyranosyl)-β-D-glucopyranoside	Generator
Kaempferol-3-O-b-rutinoside	Generator
Kaempferol-3-O-β-rutinoside	Generator
Kaempferol-3-O-alpha-L-rhamanopyranosyl-(1'''-6'')-beta-D-glucopyranoside	MeSH
Kaempferol-3-O-rhamanopyranosyl-(1'''-6'')-glucopyranoside	MeSH

Chemical Formula

C₂₇H₃₀O₁₅

Average Molecular Weight

594.5181

Monoisotopic Molecular Weight

594.15847029

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

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

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

rutinoside (CHEBI:69657 )
disaccharide derivative (CHEBI:69657 )
trihydroxyflavone (CHEBI:69657 )
kaempferol O-glucoside (CHEBI:69657 )

Ontology

Not Available

Exogenous (FooDB: )

Food

Nut

Almond (FooDB: FOOD00148)

Fruit

Drupe

Apricot (FooDB: FOOD00144)

Berry

Strawberry (FooDB: FOOD00083)

Pulse

Lentil

Lentils (FooDB: FOOD00098)

Tea

Black tea (FooDB: FOOD00907)
Green tea (FooDB: FOOD00908)

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	0.07	ALOGPS
logP	-0.57	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	245.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	138.16 m³·mol⁻¹	ChemAxon
Polarizability	56.68 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	230.314	32859911
AllCCS	[M+H-H2O]+	228.997	32859911
AllCCS	[M+Na]+	231.833	32859911
AllCCS	[M+NH4]+	231.499	32859911
AllCCS	[M-H]-	225.014	32859911
AllCCS	[M+Na-2H]-	227.06	32859911
AllCCS	[M+HCOO]-	229.448	32859911
DeepCCS	[M+H]+	228.369	30932474
DeepCCS	[M-H]-	226.266	30932474
DeepCCS	[M-2H]-	260.05	30932474
DeepCCS	[M+Na]+	234.411	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.0915 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.0 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1990.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	185.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	108.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	169.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	79.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	334.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	382.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	517.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	671.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	393.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1255.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	252.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	263.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	377.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	391.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	172.4 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol 3-rhamno-glucoside ESI-TOF 40V, Negative-QTOF	splash10-0udi-0019021000-2120b36108b3049a3b92	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol 3-rhamno-glucoside ESI-TOF 50V, Negative-QTOF	splash10-0udi-0019021000-2120b36108b3049a3b92	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol 3-rhamno-glucoside ESI-TOF 10V, Negative-QTOF	splash10-0udi-0019021000-2120b36108b3049a3b92	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol 3-rhamno-glucoside LC-ESI-QFT 41V, positive-QTOF	splash10-000j-0090500000-0b9ee5471da52c9d0751	2020-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol 3-rhamno-glucoside LC-ESI-IT 41V, positive-QTOF	splash10-000i-0090200000-85829de197e79ceb5365	2020-07-24	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rhamno-glucoside 10V, Positive-QTOF	splash10-000i-0190170000-cbbfa6e6436ab3114340	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rhamno-glucoside 20V, Positive-QTOF	splash10-000i-0190100000-272d239a863d3824e317	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rhamno-glucoside 40V, Positive-QTOF	splash10-000i-1590000000-35da131ffc18abfc9195	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rhamno-glucoside 10V, Negative-QTOF	splash10-000l-3480390000-54ce8f0710ea31445452	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rhamno-glucoside 20V, Negative-QTOF	splash10-000i-2490010000-30e0c0dbb1b7f96b040a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rhamno-glucoside 40V, Negative-QTOF	splash10-000i-2590000000-5d4a7819c8879a7061b0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rhamno-glucoside 10V, Negative-QTOF	splash10-0006-0000090000-aa4f39d4b1dddc52ff15	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rhamno-glucoside 20V, Negative-QTOF	splash10-0006-0050090000-788103100cf62fddb95c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rhamno-glucoside 40V, Negative-QTOF	splash10-001i-0090000000-4ae644988c454965659a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rhamno-glucoside 10V, Positive-QTOF	splash10-000i-0090020000-169ebb44d50a4124cb0d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rhamno-glucoside 20V, Positive-QTOF	splash10-000b-0090090000-6c63218d27f624537079	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rhamno-glucoside 40V, Positive-QTOF	splash10-000i-0090000000-03ec6f5113b2bb58d5cf	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

FDB005905

KNApSAcK ID

C00005169

Chemspider ID

4477257

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5318767

PDB ID

Not Available

ChEBI ID

69657

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1700001

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Kaempferol 3-rhamno-glucoside (HMDB0302426)

MOL for HMDB0302426 (Kaempferol 3-rhamno-glucoside)

3D MOL for HMDB0302426 (Kaempferol 3-rhamno-glucoside)

3D SDF for HMDB0302426 (Kaempferol 3-rhamno-glucoside)

3D-SDF for HMDB0302426 (Kaempferol 3-rhamno-glucoside)

PDB for HMDB0302426 (Kaempferol 3-rhamno-glucoside)

3D PDB for HMDB0302426 (Kaempferol 3-rhamno-glucoside)

SMILES for HMDB0302426 (Kaempferol 3-rhamno-glucoside)

INCHI for HMDB0302426 (Kaempferol 3-rhamno-glucoside)

Structure for HMDB0302426 (Kaempferol 3-rhamno-glucoside)

3D Structure for HMDB0302426 (Kaempferol 3-rhamno-glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra