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Showing metabocard for Kaempferol 7-arabinoside (HMDB0303605)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 03:12:03 UTC
Update Date2021-09-24 03:12:03 UTC
HMDB IDHMDB0303605
Secondary Accession NumbersNone
Metabolite Identification
Common NameKaempferol 7-arabinoside
DescriptionKaempferol 7-arabinoside 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 7-arabinoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 7-arabinoside can be found in ostrich fern and radish, which makes kaempferol 7-arabinoside a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303605 (Kaempferol 7-arabinoside)


  Mrv0541 02241214382D          

 30 33  0  0  0  0            999 V2000
   -1.7855   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 28  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303605 (Kaempferol 7-arabinoside)

HMDB0303605
     RDKit          3D
Kaempferol 7-arabinoside
 48 51  0  0  0  0  0  0  0  0999 V2000
    2.3712   -1.5092   -3.7028 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642   -1.0090   -2.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4259   -0.7432   -1.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5743   -1.0926   -2.4157 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3647   -0.1942   -0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4774    0.1178    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7537    0.3729   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7780    0.5822    0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4955    0.5332    2.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4625    0.7313    3.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2005    0.2773    2.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2129    0.0740    1.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1297    0.0696   -0.0997 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0400   -0.1579   -0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035    0.1537   -0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698   -0.0638   -0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5607    0.2731   -0.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8472    0.1418   -0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4398    1.4068   -0.7747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4923    2.0468    0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5134    1.3215    1.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7161    1.1674    0.6465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9460   -0.0750    1.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8251   -0.8812    2.2513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7468   -0.6881    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2943   -1.9951    0.3201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3562   -0.6015   -2.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1380   -0.9342   -2.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1441   -1.4715   -3.9459 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0435   -0.7072   -2.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4785   -1.0903   -2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0717    0.4916   -1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7963    0.7834    0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4115    0.9188    2.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9609    0.2364    3.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1932   -0.1280    2.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1768    0.5883    0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9359   -0.2904   -1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251    2.0553    0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8821    3.0540    0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6994    1.8578    2.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7205    1.7573   -0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9697    0.0219    2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5562   -1.8166    2.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7364   -0.7298   -0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8862   -2.2586   -0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2571   -0.8001   -2.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4327   -1.7968   -4.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 16 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30  2  1  0
 12  6  1  0
 30 14  1  0
 25 18  1  0
  4 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 15 37  1  0
 18 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 29 48  1  0
M  END
Download

3D SDF for HMDB0303605 (Kaempferol 7-arabinoside)


  Mrv0541 02241214382D          

 30 33  0  0  0  0            999 V2000
   -1.7855   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 28  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303605

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1COC(OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)19-17(26)16(25)14-11(22)5-10(6-13(14)30-19)29-20-18(27)15(24)12(23)7-28-20/h1-6,12,15,18,20-24,26-27H,7H2

> <INCHI_KEY>
CCBSGQDAQUZKPI-UHFFFAOYSA-N

> <FORMULA>
C20H18O10

> <MOLECULAR_WEIGHT>
418.3509

> <EXACT_MASS>
418.089996796

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
40.21805078769418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
0.8221316343333331

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.714096834049993

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.005609381167929

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265985037685867

> <JCHEM_POLAR_SURFACE_AREA>
166.14

> <JCHEM_REFRACTIVITY>
101.0632

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0303605 (Kaempferol 7-arabinoside)

HMDB0303605
     RDKit          3D
Kaempferol 7-arabinoside
 48 51  0  0  0  0  0  0  0  0999 V2000
    2.3712   -1.5092   -3.7028 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642   -1.0090   -2.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4259   -0.7432   -1.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5743   -1.0926   -2.4157 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3647   -0.1942   -0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4774    0.1178    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7537    0.3729   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7780    0.5822    0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4955    0.5332    2.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4625    0.7313    3.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2005    0.2773    2.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2129    0.0740    1.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1297    0.0696   -0.0997 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0400   -0.1579   -0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035    0.1537   -0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698   -0.0638   -0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5607    0.2731   -0.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8472    0.1418   -0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4398    1.4068   -0.7747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4923    2.0468    0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5134    1.3215    1.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7161    1.1674    0.6465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9460   -0.0750    1.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8251   -0.8812    2.2513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7468   -0.6881    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2943   -1.9951    0.3201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3562   -0.6015   -2.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1380   -0.9342   -2.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1441   -1.4715   -3.9459 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0435   -0.7072   -2.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4785   -1.0903   -2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0717    0.4916   -1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7963    0.7834    0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4115    0.9188    2.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9609    0.2364    3.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1932   -0.1280    2.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1768    0.5883    0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9359   -0.2904   -1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251    2.0553    0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8821    3.0540    0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6994    1.8578    2.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7205    1.7573   -0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9697    0.0219    2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5562   -1.8166    2.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7364   -0.7298   -0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8862   -2.2586   -0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2571   -0.8001   -2.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4327   -1.7968   -4.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 16 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30  2  1  0
 12  6  1  0
 30 14  1  0
 25 18  1  0
  4 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 15 37  1  0
 18 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 29 48  1  0
M  END
Download

PDB for HMDB0303605 (Kaempferol 7-arabinoside)

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  O   UNK     0      -3.333  -1.155   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.668  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.668   1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.002   1.925   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.002   3.465   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -6.002  -1.155   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -7.335  -0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.335   1.155   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -8.669   1.925   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -3.333   1.925   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.666   3.465   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.666   1.925   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.001   1.155   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.001  -0.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.666  -1.155   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.666  -0.385   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.666   1.155   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.001   1.925   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.001   3.465   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.337  -1.155   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.337  -2.695   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.002  -3.465   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.668  -2.695   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.668  -1.155   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.002  -0.385   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.669  -3.465   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.001  -1.155   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.336  -0.385   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.336   1.155   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.668   1.925   0.000  0.00  0.00           O+0
CONECT    1    2   14                                                       
CONECT    2    1    3    6                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4                                                            
CONECT    6    2    7                                                       
CONECT    7    6    8                                                       
CONECT    8    4    7    9                                                  
CONECT    9    8                                                            
CONECT   10    3                                                            
CONECT   11   12                                                            
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14    1   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   27                                                  
CONECT   17   12   16   18                                                  
CONECT   18   17   19   29                                                  
CONECT   19   18                                                            
CONECT   20   21   25                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   20   24                                                       
CONECT   26   21                                                            
CONECT   27   16   28                                                       
CONECT   28   24   27   29                                                  
CONECT   29   18   28   30                                                  
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END
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3D PDB for HMDB0303605 (Kaempferol 7-arabinoside)

COMPND    HMDB0303605
HETATM    1  O1  UNL     1       2.371  -1.509  -3.703  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.264  -1.009  -2.564  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.426  -0.743  -1.797  1.00  0.00           C  
HETATM    4  O2  UNL     1       4.574  -1.093  -2.416  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.365  -0.194  -0.550  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.477   0.118   0.312  1.00  0.00           C  
HETATM    7  C5  UNL     1       5.754   0.373  -0.040  1.00  0.00           C  
HETATM    8  C6  UNL     1       6.778   0.582   0.899  1.00  0.00           C  
HETATM    9  C7  UNL     1       6.495   0.533   2.236  1.00  0.00           C  
HETATM   10  O3  UNL     1       7.462   0.731   3.219  1.00  0.00           O  
HETATM   11  C8  UNL     1       5.201   0.277   2.630  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.213   0.074   1.693  1.00  0.00           C  
HETATM   13  O4  UNL     1       2.130   0.070  -0.100  1.00  0.00           O  
HETATM   14  C10 UNL     1       1.040  -0.158  -0.764  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.203   0.154  -0.206  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.370  -0.064  -0.858  1.00  0.00           C  
HETATM   17  O5  UNL     1      -2.561   0.273  -0.235  1.00  0.00           O  
HETATM   18  C13 UNL     1      -3.847   0.142  -0.704  1.00  0.00           C  
HETATM   19  O6  UNL     1      -4.440   1.407  -0.775  1.00  0.00           O  
HETATM   20  C14 UNL     1      -4.492   2.047   0.443  1.00  0.00           C  
HETATM   21  C15 UNL     1      -5.513   1.321   1.330  1.00  0.00           C  
HETATM   22  O7  UNL     1      -6.716   1.167   0.647  1.00  0.00           O  
HETATM   23  C16 UNL     1      -4.946  -0.075   1.544  1.00  0.00           C  
HETATM   24  O8  UNL     1      -5.825  -0.881   2.251  1.00  0.00           O  
HETATM   25  C17 UNL     1      -4.747  -0.688   0.189  1.00  0.00           C  
HETATM   26  O9  UNL     1      -4.294  -1.995   0.320  1.00  0.00           O  
HETATM   27  C18 UNL     1      -1.356  -0.602  -2.096  1.00  0.00           C  
HETATM   28  C19 UNL     1      -0.138  -0.934  -2.706  1.00  0.00           C  
HETATM   29  O10 UNL     1      -0.144  -1.471  -3.946  1.00  0.00           O  
HETATM   30  C20 UNL     1       1.044  -0.707  -2.030  1.00  0.00           C  
HETATM   31  H1  UNL     1       5.478  -1.090  -2.150  1.00  0.00           H  
HETATM   32  H2  UNL     1       6.072   0.492  -1.054  1.00  0.00           H  
HETATM   33  H3  UNL     1       7.796   0.783   0.578  1.00  0.00           H  
HETATM   34  H4  UNL     1       8.411   0.919   2.909  1.00  0.00           H  
HETATM   35  H5  UNL     1       4.961   0.236   3.702  1.00  0.00           H  
HETATM   36  H6  UNL     1       3.193  -0.128   2.011  1.00  0.00           H  
HETATM   37  H7  UNL     1      -0.177   0.588   0.800  1.00  0.00           H  
HETATM   38  H8  UNL     1      -3.936  -0.290  -1.712  1.00  0.00           H  
HETATM   39  H9  UNL     1      -3.525   2.055   0.973  1.00  0.00           H  
HETATM   40  H10 UNL     1      -4.882   3.054   0.290  1.00  0.00           H  
HETATM   41  H11 UNL     1      -5.699   1.858   2.260  1.00  0.00           H  
HETATM   42  H12 UNL     1      -6.721   1.757  -0.145  1.00  0.00           H  
HETATM   43  H13 UNL     1      -3.970   0.022   2.055  1.00  0.00           H  
HETATM   44  H14 UNL     1      -5.556  -1.817   2.095  1.00  0.00           H  
HETATM   45  H15 UNL     1      -5.736  -0.730  -0.313  1.00  0.00           H  
HETATM   46  H16 UNL     1      -3.886  -2.259  -0.545  1.00  0.00           H  
HETATM   47  H17 UNL     1      -2.257  -0.800  -2.671  1.00  0.00           H  
HETATM   48  H18 UNL     1       0.433  -1.797  -4.622  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   30
CONECT    3    4    5    5
CONECT    4   31
CONECT    5    6   13
CONECT    6    7    7   12
CONECT    7    8   32
CONECT    8    9    9   33
CONECT    9   10   11
CONECT   10   34
CONECT   11   12   12   35
CONECT   12   36
CONECT   13   14
CONECT   14   15   15   30
CONECT   15   16   37
CONECT   16   17   27   27
CONECT   17   18
CONECT   18   19   25   38
CONECT   19   20
CONECT   20   21   39   40
CONECT   21   22   23   41
CONECT   22   42
CONECT   23   24   25   43
CONECT   24   44
CONECT   25   26   45
CONECT   26   46
CONECT   27   28   47
CONECT   28   29   30   30
CONECT   29   48
END
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SMILES for HMDB0303605 (Kaempferol 7-arabinoside)

OC1COC(OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C1O
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INCHI for HMDB0303605 (Kaempferol 7-arabinoside)

InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)19-17(26)16(25)14-11(22)5-10(6-13(14)30-19)29-20-18(27)15(24)12(23)7-28-20/h1-6,12,15,18,20-24,26-27H,7H2
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC20H18O10
Average Molecular Weight418.3509
Monoisotopic Molecular Weight418.089996796
IUPAC Name3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one
Traditional Name3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]chromen-4-one
CAS Registry NumberNot Available
SMILES
OC1COC(OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C1O
InChI Identifier
InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)19-17(26)16(25)14-11(22)5-10(6-13(14)30-19)29-20-18(27)15(24)12(23)7-28-20/h1-6,12,15,18,20-24,26-27H,7H2
InChI KeyCCBSGQDAQUZKPI-UHFFFAOYSA-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.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid-7-O-glycosides
Alternative Parents
Substituents
  • Flavonoid-7-o-glycoside
  • 3-hydroxyflavone
  • 3-hydroxyflavonoid
  • 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
  • Oxane
  • Monocyclic benzene moiety
  • Benzenoid
  • Monosaccharide
  • Heteroaromatic compound
  • Vinylogous acid
  • Secondary alcohol
  • Oxacycle
  • Polyol
  • Acetal
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Alcohol
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.76ALOGPS
logP0.82ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)8.01ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area166.14 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity101.06 m³·mol⁻¹ChemAxon
Polarizability40.22 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+196.91132859911
AllCCS[M+H-H2O]+194.24132859911
AllCCS[M+Na]+200.07532859911
AllCCS[M+NH4]+199.37132859911
AllCCS[M-H]-194.02132859911
AllCCS[M+Na-2H]-194.06732859911
AllCCS[M+HCOO]-194.27532859911
DeepCCS[M+H]+196.64430932474
DeepCCS[M-H]-194.24830932474
DeepCCS[M-2H]-227.61230932474
DeepCCS[M+Na]+202.65230932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 7-arabinoside 10V, Positive-QTOFsplash10-00kr-0090600000-69c9a36d7c699bbfc2c62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 7-arabinoside 20V, Positive-QTOFsplash10-00kr-0190000000-4c70757bf8e9eab057a32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 7-arabinoside 40V, Positive-QTOFsplash10-01bi-2490000000-a8d31dd5e5b76a2231ee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 7-arabinoside 10V, Negative-QTOFsplash10-014r-2284900000-8c7be298eff2bde564de2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 7-arabinoside 20V, Negative-QTOFsplash10-000i-1191000000-35ae71afd398311da62d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 7-arabinoside 40V, Negative-QTOFsplash10-000f-4490000000-193642d44a637620f1502016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 7-arabinoside 10V, Positive-QTOFsplash10-014i-0000900000-87e8193e02f5791868a02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 7-arabinoside 20V, Positive-QTOFsplash10-014i-0000900000-33f433b56eca8d0a2c902021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 7-arabinoside 40V, Positive-QTOFsplash10-00kr-2091300000-11515734d66b0a0c13eb2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 7-arabinoside 10V, Negative-QTOFsplash10-014i-0000900000-7ca9f9696f817769267b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 7-arabinoside 20V, Negative-QTOFsplash10-014i-0034900000-e5ab7fb52d456dbaf8182021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 7-arabinoside 40V, Negative-QTOFsplash10-014l-4394100000-a683b04e3b01b78017602021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016660
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74978066
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available