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Showing metabocard for Apigenin 7-arabinoside (HMDB0303810)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 04:48:21 UTC
Update Date2021-09-24 04:48:21 UTC
HMDB IDHMDB0303810
Secondary Accession NumbersNone
Metabolite Identification
Common NameApigenin 7-arabinoside
DescriptionApigenin 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. Apigenin 7-arabinoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Apigenin 7-arabinoside can be found in chicory, which makes apigenin 7-arabinoside a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303810 (Apigenin 7-arabinoside)


  Mrv0541 02241221542D          

 29 32  0  0  0  0            999 V2000
    1.0704    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855   -0.2063    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
    2.5005   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.6187    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
    0.3569    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9306   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9306    0.6187    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
   -3.2156   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  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
 14 20  1  0  0  0  0
 15 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 29  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303810 (Apigenin 7-arabinoside)

HMDB0303810
     RDKit          3D
Apigenin 7-arabinoside
 47 50  0  0  0  0  0  0  0  0999 V2000
   -3.0966   -4.0004    1.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7563   -2.8754    0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6342   -1.8554    0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -0.6242    0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1422    0.4850   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6063    1.6788   -0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4000    2.7481   -0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7833    2.6536   -0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5639    3.7568   -1.1113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3234    1.4575   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4990    0.3750   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9326   -0.4471    0.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0090   -1.3557    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302   -1.0343    0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132   -1.9559    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683   -1.7208    0.2134 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1941   -0.5244   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9458   -0.6648   -1.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1327    0.5995   -1.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9438    1.4829   -1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9545    2.7758   -1.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4391    1.4859    0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3933    2.1009    1.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2303    0.0371    0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7736   -0.0997    2.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8906   -3.2210    0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4285   -3.5240    0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -4.7864    1.4161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3945   -2.6043    0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6882   -2.0328    0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5381    1.7739   -0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9842    3.6874   -1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8006    4.4300   -0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3850    1.3499   -0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9489   -0.5418    0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5756   -0.0366   -0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4898    0.2857   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1476    1.0925   -2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6674    0.5046   -2.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9771    1.1214   -1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745    2.9033   -2.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4505    1.9874    0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0162    2.5580    1.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003   -0.4808    0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2321    0.5500    2.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6638   -3.9600    1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -5.5353    1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  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
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 15 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29  2  1  0
 11  5  1  0
 29 13  1  0
 24 17  1  0
  3 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 14 36  1  0
 17 37  1  0
 19 38  1  0
 19 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
 28 47  1  0
M  END
Download

3D SDF for HMDB0303810 (Apigenin 7-arabinoside)


  Mrv0541 02241221542D          

 29 32  0  0  0  0            999 V2000
    1.0704    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855   -0.2063    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
    2.5005   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.6187    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
    0.3569    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9306   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9306    0.6187    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
   -3.2156   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  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
 14 20  1  0  0  0  0
 15 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 29  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303810

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1COC(OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C=C2)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O9/c21-10-3-1-9(2-4-10)15-7-13(23)17-12(22)5-11(6-16(17)29-15)28-20-19(26)18(25)14(24)8-27-20/h1-7,14,18-22,24-26H,8H2

> <INCHI_KEY>
ASMYXLDPYBVDFS-UHFFFAOYSA-N

> <FORMULA>
C20H18O9

> <MOLECULAR_WEIGHT>
402.3515

> <EXACT_MASS>
402.095082174

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
39.44654475256419

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
1.0689559823333332

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.933396168268604

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.305536708164276

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265985037685867

> <JCHEM_POLAR_SURFACE_AREA>
145.91000000000003

> <JCHEM_REFRACTIVITY>
99.09579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.84e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0303810 (Apigenin 7-arabinoside)

HMDB0303810
     RDKit          3D
Apigenin 7-arabinoside
 47 50  0  0  0  0  0  0  0  0999 V2000
   -3.0966   -4.0004    1.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7563   -2.8754    0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6342   -1.8554    0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -0.6242    0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1422    0.4850   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6063    1.6788   -0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4000    2.7481   -0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7833    2.6536   -0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5639    3.7568   -1.1113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3234    1.4575   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4990    0.3750   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9326   -0.4471    0.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0090   -1.3557    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302   -1.0343    0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132   -1.9559    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683   -1.7208    0.2134 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1941   -0.5244   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9458   -0.6648   -1.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1327    0.5995   -1.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9438    1.4829   -1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9545    2.7758   -1.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4391    1.4859    0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3933    2.1009    1.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2303    0.0371    0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7736   -0.0997    2.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8906   -3.2210    0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4285   -3.5240    0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -4.7864    1.4161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3945   -2.6043    0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6882   -2.0328    0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5381    1.7739   -0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9842    3.6874   -1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8006    4.4300   -0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3850    1.3499   -0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9489   -0.5418    0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5756   -0.0366   -0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4898    0.2857   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1476    1.0925   -2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6674    0.5046   -2.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9771    1.1214   -1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745    2.9033   -2.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4505    1.9874    0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0162    2.5580    1.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003   -0.4808    0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2321    0.5500    2.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6638   -3.9600    1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -5.5353    1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  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
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 15 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29  2  1  0
 11  5  1  0
 29 13  1  0
 24 17  1  0
  3 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 14 36  1  0
 17 37  1  0
 19 38  1  0
 19 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
 28 47  1  0
M  END
Download

PDB for HMDB0303810 (Apigenin 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       1.998   3.465   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.998   1.925   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.333   1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.333  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.668  -1.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.668  -2.695   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.000  -3.465   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.334  -2.695   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.334  -1.155   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.000  -0.385   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.998  -1.155   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.666  -0.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.668  -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      -2.001   1.155   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.669  -3.465   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.666   1.155   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.668   1.925   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.668   3.465   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -3.335  -1.155   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.670  -0.385   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.002  -1.155   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.337  -0.385   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -8.669  -1.155   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.670   1.155   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -6.002   1.925   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.337   1.155   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -8.669   1.925   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -6.002  -2.695   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    5    9                                                       
CONECT   11    4   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   18                                                       
CONECT   16    8                                                            
CONECT   17    2   12   18                                                  
CONECT   18   15   17   19                                                  
CONECT   19   18                                                            
CONECT   20   14   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24   27                                                  
CONECT   24   23                                                            
CONECT   25   21   26                                                       
CONECT   26   25   27                                                       
CONECT   27   23   26   28                                                  
CONECT   28   27                                                            
CONECT   29   22                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END
Download

3D PDB for HMDB0303810 (Apigenin 7-arabinoside)

COMPND    HMDB0303810
HETATM    1  O1  UNL     1      -3.097  -4.000   1.274  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.756  -2.875   0.884  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.634  -1.855   0.592  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.215  -0.624   0.162  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.142   0.485  -0.156  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.606   1.679  -0.580  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.400   2.748  -0.892  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.783   2.654  -0.787  1.00  0.00           C  
HETATM    9  O2  UNL     1      -6.564   3.757  -1.111  1.00  0.00           O  
HETATM   10  C8  UNL     1      -6.323   1.458  -0.362  1.00  0.00           C  
HETATM   11  C9  UNL     1      -5.499   0.375  -0.047  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.933  -0.447   0.036  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.009  -1.356   0.288  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.330  -1.034   0.110  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.313  -1.956   0.363  1.00  0.00           C  
HETATM   16  O4  UNL     1       2.668  -1.721   0.213  1.00  0.00           O  
HETATM   17  C13 UNL     1       3.194  -0.524  -0.211  1.00  0.00           C  
HETATM   18  O5  UNL     1       3.946  -0.665  -1.411  1.00  0.00           O  
HETATM   19  C14 UNL     1       4.133   0.600  -1.940  1.00  0.00           C  
HETATM   20  C15 UNL     1       4.944   1.483  -1.042  1.00  0.00           C  
HETATM   21  O6  UNL     1       4.954   2.776  -1.559  1.00  0.00           O  
HETATM   22  C16 UNL     1       4.439   1.486   0.391  1.00  0.00           C  
HETATM   23  O7  UNL     1       5.393   2.101   1.189  1.00  0.00           O  
HETATM   24  C17 UNL     1       4.230   0.037   0.782  1.00  0.00           C  
HETATM   25  O8  UNL     1       3.774  -0.100   2.087  1.00  0.00           O  
HETATM   26  C18 UNL     1       0.891  -3.221   0.805  1.00  0.00           C  
HETATM   27  C19 UNL     1      -0.429  -3.524   0.975  1.00  0.00           C  
HETATM   28  O9  UNL     1      -0.860  -4.786   1.416  1.00  0.00           O  
HETATM   29  C20 UNL     1      -1.394  -2.604   0.722  1.00  0.00           C  
HETATM   30  H1  UNL     1      -4.688  -2.033   0.707  1.00  0.00           H  
HETATM   31  H2  UNL     1      -2.538   1.774  -0.668  1.00  0.00           H  
HETATM   32  H3  UNL     1      -3.984   3.687  -1.225  1.00  0.00           H  
HETATM   33  H4  UNL     1      -6.801   4.430  -0.394  1.00  0.00           H  
HETATM   34  H5  UNL     1      -7.385   1.350  -0.270  1.00  0.00           H  
HETATM   35  H6  UNL     1      -5.949  -0.542   0.280  1.00  0.00           H  
HETATM   36  H7  UNL     1       0.576  -0.037  -0.233  1.00  0.00           H  
HETATM   37  H8  UNL     1       2.490   0.286  -0.442  1.00  0.00           H  
HETATM   38  H9  UNL     1       3.148   1.093  -2.089  1.00  0.00           H  
HETATM   39  H10 UNL     1       4.667   0.505  -2.897  1.00  0.00           H  
HETATM   40  H11 UNL     1       5.977   1.121  -1.045  1.00  0.00           H  
HETATM   41  H12 UNL     1       5.575   2.903  -2.297  1.00  0.00           H  
HETATM   42  H13 UNL     1       3.450   1.987   0.462  1.00  0.00           H  
HETATM   43  H14 UNL     1       5.016   2.558   1.975  1.00  0.00           H  
HETATM   44  H15 UNL     1       5.200  -0.481   0.637  1.00  0.00           H  
HETATM   45  H16 UNL     1       4.232   0.550   2.671  1.00  0.00           H  
HETATM   46  H17 UNL     1       1.664  -3.960   1.008  1.00  0.00           H  
HETATM   47  H18 UNL     1      -0.214  -5.535   1.630  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   29
CONECT    3    4    4   30
CONECT    4    5   12
CONECT    5    6    6   11
CONECT    6    7   31
CONECT    7    8    8   32
CONECT    8    9   10
CONECT    9   33
CONECT   10   11   11   34
CONECT   11   35
CONECT   12   13
CONECT   13   14   14   29
CONECT   14   15   36
CONECT   15   16   26   26
CONECT   16   17
CONECT   17   18   24   37
CONECT   18   19
CONECT   19   20   38   39
CONECT   20   21   22   40
CONECT   21   41
CONECT   22   23   24   42
CONECT   23   43
CONECT   24   25   44
CONECT   25   45
CONECT   26   27   46
CONECT   27   28   29   29
CONECT   28   47
END
Download

SMILES for HMDB0303810 (Apigenin 7-arabinoside)

OC1COC(OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C=C2)C(O)C1O
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INCHI for HMDB0303810 (Apigenin 7-arabinoside)

InChI=1S/C20H18O9/c21-10-3-1-9(2-4-10)15-7-13(23)17-12(22)5-11(6-16(17)29-15)28-20-19(26)18(25)14(24)8-27-20/h1-7,14,18-22,24-26H,8H2
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC20H18O9
Average Molecular Weight402.3515
Monoisotopic Molecular Weight402.095082174
IUPAC Name5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one
Traditional Name5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]chromen-4-one
CAS Registry NumberNot Available
SMILES
OC1COC(OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C=C2)C(O)C1O
InChI Identifier
InChI=1S/C20H18O9/c21-10-3-1-9(2-4-10)15-7-13(23)17-12(22)5-11(6-16(17)29-15)28-20-19(26)18(25)14(24)8-27-20/h1-7,14,18-22,24-26H,8H2
InChI KeyASMYXLDPYBVDFS-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
  • Hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • Flavone
  • Phenolic glycoside
  • O-glycosyl compound
  • Glycosyl compound
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Pyranone
  • Monocyclic benzene moiety
  • Monosaccharide
  • Oxane
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous acid
  • Secondary alcohol
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Organooxygen 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
logP1.08ALOGPS
logP1.07ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)8.31ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area145.91 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity99.1 m³·mol⁻¹ChemAxon
Polarizability39.45 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+194.33432859911
AllCCS[M+H-H2O]+191.55332859911
AllCCS[M+Na]+197.63332859911
AllCCS[M+NH4]+196.89832859911
AllCCS[M-H]-191.92532859911
AllCCS[M+Na-2H]-191.89232859911
AllCCS[M+HCOO]-192.00932859911
DeepCCS[M+H]+191.29730932474
DeepCCS[M-H]-188.90130932474
DeepCCS[M-2H]-222.28430932474
DeepCCS[M+Na]+197.27630932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Apigenin 7-arabinoside 10V, Positive-QTOFsplash10-0fk9-0094400000-6138170e6b7689c8f4212019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Apigenin 7-arabinoside 20V, Positive-QTOFsplash10-00di-0090000000-c58260e6c0157b0766d02019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Apigenin 7-arabinoside 40V, Positive-QTOFsplash10-00fu-3290000000-7b29f6ef4a46b315d0952019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Apigenin 7-arabinoside 10V, Negative-QTOFsplash10-0uxr-1062900000-930c7207c500201e2a662019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Apigenin 7-arabinoside 20V, Negative-QTOFsplash10-014i-0091100000-1210ecfc3df59f1e23b12019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Apigenin 7-arabinoside 40V, Negative-QTOFsplash10-014i-3190000000-91cd51706ee662d3927c2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Apigenin 7-arabinoside 10V, Positive-QTOFsplash10-0udi-0000900000-d299db127b1fdf2c9ef82021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Apigenin 7-arabinoside 20V, Positive-QTOFsplash10-0udi-0000900000-d299db127b1fdf2c9ef82021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Apigenin 7-arabinoside 40V, Positive-QTOFsplash10-0f79-0690600000-b5277a12e4ce2f18540b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Apigenin 7-arabinoside 10V, Negative-QTOFsplash10-0udi-0000900000-7d6f9c07de5f2a6a1aa92021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Apigenin 7-arabinoside 20V, Negative-QTOFsplash10-0udi-0000900000-29cfe5e1fa17430a39d92021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Apigenin 7-arabinoside 40V, Negative-QTOFsplash10-0a4i-0951200000-2953134ea95e540e316f2021-10-21Wishart 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 IDFDB021727
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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