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Showing metabocard for Emodin 1-glucoside (HMDB0303797)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 04:42:30 UTC
Update Date2021-09-24 04:42:30 UTC
HMDB IDHMDB0303797
Secondary Accession NumbersNone
Metabolite Identification
Common NameEmodin 1-glucoside
DescriptionEmodin 1-glucoside is a member of the class of compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group. Emodin 1-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Emodin 1-glucoside can be found in garden rhubarb, which makes emodin 1-glucoside a potential biomarker for the consumption of this food product.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303797 (Emodin 1-glucoside)

  Mrv0541 02241221532D          

 31 34  0  0  0  0            999 V2000
   -1.3324   -2.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188   -2.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188   -1.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3324   -0.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473   -1.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473   -2.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7608   -2.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961   -3.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961   -2.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8111   -2.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8111   -1.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961   -0.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961    0.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3324    0.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248    0.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248   -0.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2397   -1.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2397   -2.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248   -2.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9546   -2.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7755    1.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0537    0.7988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039    1.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2177    1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395    2.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9546    3.2228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5249    3.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5111    2.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7893    2.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0826    2.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 30  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303797 (Emodin 1-glucoside)

HMDB0303797
     RDKit          3D
Emodin 1-glucoside
 51 54  0  0  0  0  0  0  0  0999 V2000
    0.7957   -4.5505   -1.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812   -3.1935   -1.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0812   -2.2858   -1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3358   -1.0406   -0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175   -0.0987   -0.2423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982   -0.2046   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5924    0.0353    0.8117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9307    0.2170    0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2730    0.9932    2.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6230    1.2389    2.2070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5523    0.9068   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6083    2.2910   -0.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8571    0.6978   -1.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1363   -0.5085   -2.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886    0.8533   -1.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537    2.0874   -0.8898 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648   -0.7150   -0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6912   -1.5832   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3933   -2.8371   -1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522   -1.1754   -0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9890   -1.9729   -0.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3626    0.1427    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6930    0.4687    0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9821    1.7107    1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3208    2.0210    1.2392 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9639    2.5860    1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6118    2.2984    1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548    3.2405    1.3050 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490    1.0445    0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016    0.6238    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290    1.3899    0.4634 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5923   -4.9223   -2.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6631   -5.2699   -0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1753   -4.5175   -2.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9364   -2.5654   -1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3493   -1.1612   -0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4201   -0.7912    0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9748    0.4067    3.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6571    1.9181    2.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1347    0.4730    1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6035    0.5726   -0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4360    2.5851    0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1927    1.5171   -2.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2427   -1.1952   -1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869    0.6172   -2.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684    2.0967    0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922   -3.5230   -1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4957   -0.2320    0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8293    2.4421    0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1793    3.5661    1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7042    3.3022    1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 19  2  1  0
 29 22  1  0
 15  6  1  0
 30 17  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  6 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 19 47  1  0
 23 48  1  0
 25 49  1  0
 26 50  1  0
 28 51  1  0
M  END
Download

3D SDF for HMDB0303797 (Emodin 1-glucoside)

  Mrv0541 02241221532D          

 31 34  0  0  0  0            999 V2000
   -1.3324   -2.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188   -2.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188   -1.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3324   -0.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473   -1.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473   -2.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7608   -2.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961   -3.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961   -2.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8111   -2.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8111   -1.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961   -0.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961    0.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3324    0.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248    0.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248   -0.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2397   -1.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2397   -2.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248   -2.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9546   -2.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7755    1.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0537    0.7988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039    1.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2177    1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395    2.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9546    3.2228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5249    3.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5111    2.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7893    2.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0826    2.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 30  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303797

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC2=C(C(=O)C3=C(C=C(O)C=C3O)C2=O)C(OC2OC(CO)C(O)C(O)C2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O10/c1-7-2-9-15(18(27)14-10(16(9)25)4-8(23)5-11(14)24)12(3-7)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3

> <INCHI_KEY>
ZXXFEBMBNPRRSI-UHFFFAOYSA-N

> <FORMULA>
C21H20O10

> <MOLECULAR_WEIGHT>
432.3775

> <EXACT_MASS>
432.10564686

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
41.748506250940345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dihydroxy-6-methyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
0.9033634056666668

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.06853371761686

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.389759073565965

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923462484293

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
104.27929999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydroxy-6-methyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracene-9,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0303797 (Emodin 1-glucoside)

HMDB0303797
     RDKit          3D
Emodin 1-glucoside
 51 54  0  0  0  0  0  0  0  0999 V2000
    0.7957   -4.5505   -1.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812   -3.1935   -1.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0812   -2.2858   -1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3358   -1.0406   -0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175   -0.0987   -0.2423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982   -0.2046   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5924    0.0353    0.8117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9307    0.2170    0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2730    0.9932    2.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6230    1.2389    2.2070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5523    0.9068   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6083    2.2910   -0.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8571    0.6978   -1.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1363   -0.5085   -2.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886    0.8533   -1.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537    2.0874   -0.8898 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648   -0.7150   -0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6912   -1.5832   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3933   -2.8371   -1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522   -1.1754   -0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9890   -1.9729   -0.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3626    0.1427    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6930    0.4687    0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9821    1.7107    1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3208    2.0210    1.2392 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9639    2.5860    1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6118    2.2984    1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548    3.2405    1.3050 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490    1.0445    0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016    0.6238    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290    1.3899    0.4634 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5923   -4.9223   -2.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6631   -5.2699   -0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1753   -4.5175   -2.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9364   -2.5654   -1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3493   -1.1612   -0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4201   -0.7912    0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9748    0.4067    3.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6571    1.9181    2.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1347    0.4730    1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6035    0.5726   -0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4360    2.5851    0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1927    1.5171   -2.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2427   -1.1952   -1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869    0.6172   -2.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684    2.0967    0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922   -3.5230   -1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4957   -0.2320    0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8293    2.4421    0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1793    3.5661    1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7042    3.3022    1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 19  2  1  0
 29 22  1  0
 15  6  1  0
 30 17  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  6 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 19 47  1  0
 23 48  1  0
 25 49  1  0
 26 50  1  0
 28 51  1  0
M  END
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PDB for HMDB0303797 (Emodin 1-glucoside)

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      -2.487  -4.525   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.155  -3.755   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.155  -2.215   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.487  -1.445   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.822  -2.215   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.822  -3.755   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.153  -4.525   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.179  -6.065   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.179  -4.525   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.514  -3.755   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.514  -2.215   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.179  -1.445   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.179   0.095   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -2.487   0.095   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.846   0.095   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.846  -1.445   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.181  -2.215   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.181  -3.755   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.846  -4.525   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.515  -4.525   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.767   1.442   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.448   2.238   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.100   1.491   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.114   2.189   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.140   3.732   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.487   4.476   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.515   6.016   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.846   6.065   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.821   4.522   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.473   3.775   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.154   4.571   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    2    8   10                                                  
CONECT   10    9   11   19                                                  
CONECT   11   10   12   16                                                  
CONECT   12    3   11   13                                                  
CONECT   13   12                                                            
CONECT   14    4   21                                                       
CONECT   15   16                                                            
CONECT   16   11   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   10   18                                                       
CONECT   20   18                                                            
CONECT   21   14   22   24                                                  
CONECT   22   21   23   30                                                  
CONECT   23   22                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29   25   28   30                                                  
CONECT   30   22   29   31                                                  
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END
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3D PDB for HMDB0303797 (Emodin 1-glucoside)

COMPND    HMDB0303797
HETATM    1  C1  UNL     1       0.796  -4.551  -1.813  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.081  -3.194  -1.273  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.081  -2.286  -1.014  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.336  -1.041  -0.519  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.618  -0.099  -0.242  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.998  -0.205  -0.400  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.592   0.035   0.812  1.00  0.00           O  
HETATM    8  C6  UNL     1      -3.931   0.217   0.826  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.273   0.993   2.085  1.00  0.00           C  
HETATM   10  O3  UNL     1      -5.623   1.239   2.207  1.00  0.00           O  
HETATM   11  C8  UNL     1      -4.552   0.907  -0.331  1.00  0.00           C  
HETATM   12  O4  UNL     1      -4.608   2.291  -0.112  1.00  0.00           O  
HETATM   13  C9  UNL     1      -3.857   0.698  -1.645  1.00  0.00           C  
HETATM   14  O5  UNL     1      -4.136  -0.508  -2.234  1.00  0.00           O  
HETATM   15  C10 UNL     1      -2.389   0.853  -1.442  1.00  0.00           C  
HETATM   16  O6  UNL     1      -2.054   2.087  -0.890  1.00  0.00           O  
HETATM   17  C11 UNL     1       1.665  -0.715  -0.282  1.00  0.00           C  
HETATM   18  C12 UNL     1       2.691  -1.583  -0.524  1.00  0.00           C  
HETATM   19  C13 UNL     1       2.393  -2.837  -1.026  1.00  0.00           C  
HETATM   20  C14 UNL     1       4.052  -1.175  -0.254  1.00  0.00           C  
HETATM   21  O7  UNL     1       4.989  -1.973  -0.477  1.00  0.00           O  
HETATM   22  C15 UNL     1       4.363   0.143   0.274  1.00  0.00           C  
HETATM   23  C16 UNL     1       5.693   0.469   0.511  1.00  0.00           C  
HETATM   24  C17 UNL     1       5.982   1.711   1.007  1.00  0.00           C  
HETATM   25  O8  UNL     1       7.321   2.021   1.239  1.00  0.00           O  
HETATM   26  C18 UNL     1       4.964   2.586   1.253  1.00  0.00           C  
HETATM   27  C19 UNL     1       3.612   2.298   1.029  1.00  0.00           C  
HETATM   28  O9  UNL     1       2.655   3.241   1.305  1.00  0.00           O  
HETATM   29  C20 UNL     1       3.349   1.044   0.530  1.00  0.00           C  
HETATM   30  C21 UNL     1       2.002   0.624   0.255  1.00  0.00           C  
HETATM   31  O10 UNL     1       1.029   1.390   0.463  1.00  0.00           O  
HETATM   32  H1  UNL     1       1.592  -4.922  -2.467  1.00  0.00           H  
HETATM   33  H2  UNL     1       0.663  -5.270  -0.977  1.00  0.00           H  
HETATM   34  H3  UNL     1      -0.175  -4.518  -2.352  1.00  0.00           H  
HETATM   35  H4  UNL     1      -0.936  -2.565  -1.207  1.00  0.00           H  
HETATM   36  H5  UNL     1      -2.349  -1.161  -0.793  1.00  0.00           H  
HETATM   37  H6  UNL     1      -4.420  -0.791   0.957  1.00  0.00           H  
HETATM   38  H7  UNL     1      -3.975   0.407   3.003  1.00  0.00           H  
HETATM   39  H8  UNL     1      -3.657   1.918   2.135  1.00  0.00           H  
HETATM   40  H9  UNL     1      -6.135   0.473   1.902  1.00  0.00           H  
HETATM   41  H10 UNL     1      -5.604   0.573  -0.465  1.00  0.00           H  
HETATM   42  H11 UNL     1      -5.436   2.585   0.304  1.00  0.00           H  
HETATM   43  H12 UNL     1      -4.193   1.517  -2.343  1.00  0.00           H  
HETATM   44  H13 UNL     1      -4.243  -1.195  -1.555  1.00  0.00           H  
HETATM   45  H14 UNL     1      -1.787   0.617  -2.341  1.00  0.00           H  
HETATM   46  H15 UNL     1      -2.168   2.097   0.091  1.00  0.00           H  
HETATM   47  H16 UNL     1       3.192  -3.523  -1.219  1.00  0.00           H  
HETATM   48  H17 UNL     1       6.496  -0.232   0.313  1.00  0.00           H  
HETATM   49  H18 UNL     1       7.829   2.442   0.473  1.00  0.00           H  
HETATM   50  H19 UNL     1       5.179   3.566   1.644  1.00  0.00           H  
HETATM   51  H20 UNL     1       1.704   3.302   1.247  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    3   19
CONECT    3    4   35
CONECT    4    5   17   17
CONECT    5    6
CONECT    6    7   15   36
CONECT    7    8
CONECT    8    9   11   37
CONECT    9   10   38   39
CONECT   10   40
CONECT   11   12   13   41
CONECT   12   42
CONECT   13   14   15   43
CONECT   14   44
CONECT   15   16   45
CONECT   16   46
CONECT   17   18   30
CONECT   18   19   19   20
CONECT   19   47
CONECT   20   21   21   22
CONECT   22   23   23   29
CONECT   23   24   48
CONECT   24   25   26   26
CONECT   25   49
CONECT   26   27   50
CONECT   27   28   29   29
CONECT   28   51
CONECT   29   30
CONECT   30   31   31
END
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SMILES for HMDB0303797 (Emodin 1-glucoside)

CC1=CC2=C(C(=O)C3=C(C=C(O)C=C3O)C2=O)C(OC2OC(CO)C(O)C(O)C2O)=C1
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INCHI for HMDB0303797 (Emodin 1-glucoside)

InChI=1S/C21H20O10/c1-7-2-9-15(18(27)14-10(16(9)25)4-8(23)5-11(14)24)12(3-7)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC21H20O10
Average Molecular Weight432.3775
Monoisotopic Molecular Weight432.10564686
IUPAC Name1,3-dihydroxy-6-methyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione
Traditional Name1,3-dihydroxy-6-methyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracene-9,10-dione
CAS Registry NumberNot Available
SMILES
CC1=CC2=C(C(=O)C3=C(C=C(O)C=C3O)C2=O)C(OC2OC(CO)C(O)C(O)C2O)=C1
InChI Identifier
InChI=1S/C21H20O10/c1-7-2-9-15(18(27)14-10(16(9)25)4-8(23)5-11(14)24)12(3-7)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3
InChI KeyZXXFEBMBNPRRSI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassAnthracenes
Sub ClassAnthraquinones
Direct ParentHydroxyanthraquinones
Alternative Parents
Substituents
  • Hydroxyanthraquinone
  • Phenolic glycoside
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Aryl ketone
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monosaccharide
  • Oxane
  • Vinylogous acid
  • Ketone
  • Secondary alcohol
  • Acetal
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Organic oxygen compound
  • Organooxygen compound
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • 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
Predicted Chromatographic Properties
Spectra
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 IDFDB021705
KNApSAcK IDNot Available
Chemspider ID12944951
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13084799
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