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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 08:45:28 UTC

Update Date

2021-09-24 08:45:28 UTC

HMDB ID

HMDB0304303

Secondary Accession Numbers

None

Metabolite Identification

Common Name

curcumin monoglucoside

Description

5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)hepta-1,4,6-trien-3-one belongs to the class of organic compounds known as anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. Based on a literature review very few articles have been published on 5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)hepta-1,4,6-trien-3-one.

Structure

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

  Mrv1533005141521422D          

 38 40  0  0  0  0            999 V2000
   -8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  4  0  0  0
 11 10  1  4  0  0  0
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 19 20  1  0  0  0  0
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 15 31  1  0  0  0  0
 31 32  1  0  0  0  0
 10 33  2  0  0  0  0
  8 34  1  0  0  0  0
  5 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
  3 37  1  0  0  0  0
M  END

HMDB0304303
     RDKit          3D
curcumin monoglucoside
 68 70  0  0  0  0  0  0  0  0999 V2000
   11.1875    1.2504   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1408   -0.1257   -0.4581 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6890   -0.3018   -1.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7679    1.1700    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383    1.7720    0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6795    1.6351    0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585    2.7969    0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8177    2.7689    0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0331   -2.7803   -1.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6288    0.8895    0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0149   -3.7511   -1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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  6  7  2  3
  7  8  1  0
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M  END

  Mrv1533005141521422D          

 38 40  0  0  0  0            999 V2000
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 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 22 29  1  0  0  0  0
 21 30  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  1  0  0  0  0
 10 33  2  0  0  0  0
  8 34  1  0  0  0  0
  5 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
  3 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304303

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(C=CC(O)=CC(=O)C=CC2=CC(OC)=C(OC3OC(CO)C(O)C(O)C3O)C=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O11/c1-35-21-11-15(5-9-19(21)31)3-7-17(29)13-18(30)8-4-16-6-10-20(22(12-16)36-2)37-27-26(34)25(33)24(32)23(14-28)38-27/h3-13,23-29,31-34H,14H2,1-2H3

> <INCHI_KEY>
SHKKKJAZAXOQJJ-UHFFFAOYSA-N

> <FORMULA>
C27H30O11

> <MOLECULAR_WEIGHT>
530.526

> <EXACT_MASS>
530.178811786

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
55.30401973207644

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)hepta-1,4,6-trien-3-one

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
1.490971263333333

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.831174984846893

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.871537648483312

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549072026

> <JCHEM_POLAR_SURFACE_AREA>
175.37

> <JCHEM_REFRACTIVITY>
138.27069999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)hepta-1,4,6-trien-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304303
     RDKit          3D
curcumin monoglucoside
 68 70  0  0  0  0  0  0  0  0999 V2000
   11.1875    1.2504   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1408   -0.1257   -0.4581 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9032   -0.7829   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7639   -0.0917   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4849   -0.7237   -0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3547    0.0477    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0851    0.0824   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495   -0.6958   -0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9173   -1.6991   -1.7240 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9726   -0.6324   -1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8317    0.0900   -0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890   -0.3018   -1.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7679    1.1700    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383    1.7720    0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6795    1.6351    0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585    2.7969    0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8177    2.7689    0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5305    1.5802    0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8818    1.6194    0.6864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8626    0.6764    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6154    0.6416    1.7101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5987   -0.3346    1.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4014   -0.2463    2.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9945    1.0314    3.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5439   -0.1466    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3343   -1.3037    0.4173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8291    0.0969   -0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1254   -1.0624   -1.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8056    1.1886   -0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0665    1.4427   -1.7344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7871    0.4662    0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686   -0.7735    0.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289   -1.9630    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3833    0.4871    0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4886   -2.0496   -0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6414   -2.7982   -0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8359   -2.1324   -0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0331   -2.7803   -1.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6226    1.7965   -0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2152    1.5994   -0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6601    1.4753    0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7808    0.9755    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6288    0.8895    0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5100    0.8766    0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6244   -1.7279   -2.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205   -1.4403   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7615    1.5951    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0486    2.6198    1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9244    3.7400    0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3551    3.6979    1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5860   -0.3356    0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1075   -1.3240    1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2866   -0.9455    2.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8382   -0.4717    3.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3495    1.6549    3.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1965    0.7146    0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0059   -1.9095   -0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5831    0.3595   -1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9846   -1.0446   -2.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3571    2.0937   -0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1922    2.3969   -1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0440   -2.2714    0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9841   -1.7596   -0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3598   -2.7445   -0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8658   -0.4581    0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5884   -2.6367   -0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5726   -3.8651   -1.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0149   -3.7511   -1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 18 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  2  0
  5 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37  3  1  0
 34 15  1  0
 29 20  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  6 43  1  0
  7 44  1  0
  9 45  1  0
 10 46  1  0
 13 47  1  0
 14 48  1  0
 16 49  1  0
 17 50  1  0
 20 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 29 60  1  0
 30 61  1  0
 33 62  1  0
 33 63  1  0
 33 64  1  0
 34 65  1  0
 35 66  1  0
 36 67  1  0
 38 68  1  0
M  END

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0     -16.004   0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -14.670  -0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -14.670  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -17.338  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   37                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   35                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   34                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   33                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   31                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   30                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   20                                                       
CONECT   26   24   27                                                       
CONECT   27   26                                                            
CONECT   28   23                                                            
CONECT   29   22                                                            
CONECT   30   21                                                            
CONECT   31   15   32                                                       
CONECT   32   31                                                            
CONECT   33   10                                                            
CONECT   34    8                                                            
CONECT   35    5   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38    3                                                  
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   80    0
END

COMPND    HMDB0304303
HETATM    1  C1  UNL     1      11.188   1.250  -0.155  1.00  0.00           C  
HETATM    2  O1  UNL     1      11.141  -0.126  -0.458  1.00  0.00           O  
HETATM    3  C2  UNL     1       9.903  -0.783  -0.486  1.00  0.00           C  
HETATM    4  C3  UNL     1       8.764  -0.092  -0.221  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.485  -0.724  -0.239  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.355   0.048   0.162  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.085   0.082  -0.075  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.250  -0.696  -0.916  1.00  0.00           C  
HETATM    9  O2  UNL     1       4.917  -1.699  -1.724  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.973  -0.632  -1.077  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.832   0.090  -0.622  1.00  0.00           C  
HETATM   12  O3  UNL     1       0.689  -0.302  -1.146  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.768   1.170   0.295  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.738   1.772   0.787  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.679   1.635   0.665  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.459   2.797   0.850  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.818   2.769   0.853  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.531   1.580   0.673  1.00  0.00           C  
HETATM   19  O4  UNL     1      -4.882   1.619   0.686  1.00  0.00           O  
HETATM   20  C16 UNL     1      -5.863   0.676   0.526  1.00  0.00           C  
HETATM   21  O5  UNL     1      -6.615   0.642   1.710  1.00  0.00           O  
HETATM   22  C17 UNL     1      -7.599  -0.335   1.661  1.00  0.00           C  
HETATM   23  C18 UNL     1      -8.401  -0.246   2.939  1.00  0.00           C  
HETATM   24  O6  UNL     1      -8.995   1.031   3.069  1.00  0.00           O  
HETATM   25  C19 UNL     1      -8.544  -0.147   0.506  1.00  0.00           C  
HETATM   26  O7  UNL     1      -9.334  -1.304   0.417  1.00  0.00           O  
HETATM   27  C20 UNL     1      -7.829   0.097  -0.794  1.00  0.00           C  
HETATM   28  O8  UNL     1      -7.125  -1.062  -1.128  1.00  0.00           O  
HETATM   29  C21 UNL     1      -6.806   1.189  -0.577  1.00  0.00           C  
HETATM   30  O9  UNL     1      -6.066   1.443  -1.734  1.00  0.00           O  
HETATM   31  C22 UNL     1      -2.787   0.466   0.496  1.00  0.00           C  
HETATM   32  O10 UNL     1      -3.369  -0.773   0.306  1.00  0.00           O  
HETATM   33  C23 UNL     1      -2.629  -1.963   0.118  1.00  0.00           C  
HETATM   34  C24 UNL     1      -1.383   0.487   0.494  1.00  0.00           C  
HETATM   35  C25 UNL     1       7.489  -2.050  -0.535  1.00  0.00           C  
HETATM   36  C26 UNL     1       8.641  -2.798  -0.815  1.00  0.00           C  
HETATM   37  C27 UNL     1       9.836  -2.132  -0.783  1.00  0.00           C  
HETATM   38  O11 UNL     1      11.033  -2.780  -1.044  1.00  0.00           O  
HETATM   39  H1  UNL     1      10.623   1.797  -0.943  1.00  0.00           H  
HETATM   40  H2  UNL     1      12.215   1.599  -0.030  1.00  0.00           H  
HETATM   41  H3  UNL     1      10.660   1.475   0.802  1.00  0.00           H  
HETATM   42  H4  UNL     1       8.781   0.976   0.015  1.00  0.00           H  
HETATM   43  H5  UNL     1       6.629   0.890   0.931  1.00  0.00           H  
HETATM   44  H6  UNL     1       4.510   0.877   0.494  1.00  0.00           H  
HETATM   45  H7  UNL     1       4.624  -1.728  -2.705  1.00  0.00           H  
HETATM   46  H8  UNL     1       2.621  -1.440  -1.862  1.00  0.00           H  
HETATM   47  H9  UNL     1       2.761   1.595   0.646  1.00  0.00           H  
HETATM   48  H10 UNL     1       1.049   2.620   1.512  1.00  0.00           H  
HETATM   49  H11 UNL     1      -0.924   3.740   0.990  1.00  0.00           H  
HETATM   50  H12 UNL     1      -3.355   3.698   1.001  1.00  0.00           H  
HETATM   51  H13 UNL     1      -5.586  -0.336   0.243  1.00  0.00           H  
HETATM   52  H14 UNL     1      -7.108  -1.324   1.658  1.00  0.00           H  
HETATM   53  H15 UNL     1      -9.287  -0.946   2.902  1.00  0.00           H  
HETATM   54  H16 UNL     1      -7.838  -0.472   3.846  1.00  0.00           H  
HETATM   55  H17 UNL     1      -8.350   1.655   3.531  1.00  0.00           H  
HETATM   56  H18 UNL     1      -9.196   0.715   0.745  1.00  0.00           H  
HETATM   57  H19 UNL     1      -9.006  -1.909  -0.278  1.00  0.00           H  
HETATM   58  H20 UNL     1      -8.583   0.360  -1.558  1.00  0.00           H  
HETATM   59  H21 UNL     1      -6.985  -1.045  -2.112  1.00  0.00           H  
HETATM   60  H22 UNL     1      -7.357   2.094  -0.241  1.00  0.00           H  
HETATM   61  H23 UNL     1      -6.192   2.397  -1.963  1.00  0.00           H  
HETATM   62  H24 UNL     1      -2.044  -2.271   0.983  1.00  0.00           H  
HETATM   63  H25 UNL     1      -1.984  -1.760  -0.784  1.00  0.00           H  
HETATM   64  H26 UNL     1      -3.360  -2.745  -0.223  1.00  0.00           H  
HETATM   65  H27 UNL     1      -0.866  -0.458   0.428  1.00  0.00           H  
HETATM   66  H28 UNL     1       6.588  -2.637  -0.503  1.00  0.00           H  
HETATM   67  H29 UNL     1       8.573  -3.865  -1.047  1.00  0.00           H  
HETATM   68  H30 UNL     1      11.015  -3.751  -1.258  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3
CONECT    3    4    4   37
CONECT    4    5   42
CONECT    5    6   35   35
CONECT    6    7    7   43
CONECT    7    8   44
CONECT    8    9   10   10
CONECT    9   45
CONECT   10   11   46
CONECT   11   12   12   13
CONECT   13   14   14   47
CONECT   14   15   48
CONECT   15   16   16   34
CONECT   16   17   49
CONECT   17   18   18   50
CONECT   18   19   31
CONECT   19   20
CONECT   20   21   29   51
CONECT   21   22
CONECT   22   23   25   52
CONECT   23   24   53   54
CONECT   24   55
CONECT   25   26   27   56
CONECT   26   57
CONECT   27   28   29   58
CONECT   28   59
CONECT   29   30   60
CONECT   30   61
CONECT   31   32   34   34
CONECT   32   33
CONECT   33   62   63   64
CONECT   34   65
CONECT   35   36   66
CONECT   36   37   37   67
CONECT   37   38
CONECT   38   68
END

HMDB0304303
     RDKit          3D
curcumin monoglucoside
 68 70  0  0  0  0  0  0  0  0999 V2000
   11.1875    1.2504   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1408   -0.1257   -0.4581 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9032   -0.7829   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7639   -0.0917   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4849   -0.7237   -0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3547    0.0477    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0851    0.0824   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495   -0.6958   -0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9173   -1.6991   -1.7240 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9726   -0.6324   -1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8317    0.0900   -0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890   -0.3018   -1.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7679    1.1700    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383    1.7720    0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6795    1.6351    0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585    2.7969    0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8177    2.7689    0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5305    1.5802    0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8818    1.6194    0.6864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8626    0.6764    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6154    0.6416    1.7101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5987   -0.3346    1.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4014   -0.2463    2.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9945    1.0314    3.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5439   -0.1466    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3343   -1.3037    0.4173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8291    0.0969   -0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1254   -1.0624   -1.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8056    1.1886   -0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0665    1.4427   -1.7344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7871    0.4662    0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686   -0.7735    0.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289   -1.9630    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3833    0.4871    0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4886   -2.0496   -0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6414   -2.7982   -0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8359   -2.1324   -0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0331   -2.7803   -1.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6226    1.7965   -0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2152    1.5994   -0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6601    1.4753    0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7808    0.9755    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6288    0.8895    0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5100    0.8766    0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6244   -1.7279   -2.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205   -1.4403   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7615    1.5951    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0486    2.6198    1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9244    3.7400    0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3551    3.6979    1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5860   -0.3356    0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1075   -1.3240    1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2866   -0.9455    2.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8382   -0.4717    3.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3495    1.6549    3.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1965    0.7146    0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0059   -1.9095   -0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5831    0.3595   -1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9846   -1.0446   -2.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3571    2.0937   -0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1922    2.3969   -1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0440   -2.2714    0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9841   -1.7596   -0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3598   -2.7445   -0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8658   -0.4581    0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5884   -2.6367   -0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5726   -3.8651   -1.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0149   -3.7511   -1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 18 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  2  0
  5 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37  3  1  0
 34 15  1  0
 29 20  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  6 43  1  0
  7 44  1  0
  9 45  1  0
 10 46  1  0
 13 47  1  0
 14 48  1  0
 16 49  1  0
 17 50  1  0
 20 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 29 60  1  0
 30 61  1  0
 33 62  1  0
 33 63  1  0
 33 64  1  0
 34 65  1  0
 35 66  1  0
 36 67  1  0
 38 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₃₀O₁₁

Average Molecular Weight

530.526

Monoisotopic Molecular Weight

530.178811786

IUPAC Name

5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)hepta-1,4,6-trien-3-one

Traditional Name

5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)hepta-1,4,6-trien-3-one

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC(O)=CC(=O)C=CC2=CC(OC)=C(OC3OC(CO)C(O)C(O)C3O)C=C2)=CC=C1O

InChI Identifier

InChI=1S/C27H30O11/c1-35-21-11-15(5-9-19(21)31)3-7-17(29)13-18(30)8-4-16-6-10-20(22(12-16)36-2)37-27-26(34)25(33)24(32)23(14-28)38-27/h3-13,23-29,31-34H,14H2,1-2H3

InChI Key

SHKKKJAZAXOQJJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-5-O-glycosides

Alternative Parents

Substituents

Anthocyanidin-3-o-glycoside
Anthocyanidin-5-o-glycoside
Flavonoid-3-o-glycoside
Hydroxyflavonoid
7-hydroxyflavonoid
4'-hydroxyflavonoid
3'-hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
1-benzopyran
Benzopyran
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Oxane
Monosaccharide
Heteroaromatic compound
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Primary alcohol
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

beta-D-glucoside (CHEBI:3978 )
anthocyanin cation (CHEBI:3978 )
Anthocyanidins (C08639 )
Anthocyanidins and anthocyanins (C08639 )

Ontology

Not Available

Exogenous (HMDB: HMDB0304303)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.68	ALOGPS
logP	1.49	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	8.87	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	175.37 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	138.27 m³·mol⁻¹	ChemAxon
Polarizability	55.3 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	229.11	32859911
AllCCS	[M+H-H2O]+	227.186	32859911
AllCCS	[M+Na]+	231.369	32859911
AllCCS	[M+NH4]+	230.868	32859911
AllCCS	[M-H]-	221.721	32859911
AllCCS	[M+Na-2H]-	224.004	32859911
AllCCS	[M+HCOO]-	226.662	32859911
DeepCCS	[M+H]+	213.931	30932474
DeepCCS	[M-H]-	211.536	30932474
DeepCCS	[M-2H]-	244.419	30932474
DeepCCS	[M+Na]+	219.844	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - curcumin monoglucoside 10V, Positive-QTOF	splash10-02w9-0729050000-2ebbb16073b67c0184c2	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - curcumin monoglucoside 20V, Positive-QTOF	splash10-00p0-0915000000-1cc47bdc721238da61f6	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - curcumin monoglucoside 40V, Positive-QTOF	splash10-002r-0911000000-0d1a661830eff6f5d843	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - curcumin monoglucoside 10V, Negative-QTOF	splash10-004i-1818090000-4cb742527950f54e3d61	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - curcumin monoglucoside 20V, Negative-QTOF	splash10-014i-1519020000-a5a160afee24b88ba614	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - curcumin monoglucoside 40V, Negative-QTOF	splash10-0gbl-2319000000-baf923b79bdd7b953b5e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - curcumin monoglucoside 10V, Positive-QTOF	splash10-003s-0915180000-c837ee82d7391fc38aa6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - curcumin monoglucoside 20V, Positive-QTOF	splash10-00kr-0419110000-60effdecd6d24df946f6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - curcumin monoglucoside 40V, Positive-QTOF	splash10-003r-3409400000-67c7babf08825e605893	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - curcumin monoglucoside 10V, Negative-QTOF	splash10-0fvj-0319030000-28405d424eb051c6e746	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - curcumin monoglucoside 20V, Negative-QTOF	splash10-0w30-1839020000-f2045a05809f7b1beef6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - curcumin monoglucoside 40V, Negative-QTOF	splash10-0zgi-4609220000-15d5e9314f0864f1067b	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030754

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for curcumin monoglucoside (HMDB0304303)

MOL for HMDB0304303 (curcumin monoglucoside)

3D MOL for HMDB0304303 (curcumin monoglucoside)

3D SDF for HMDB0304303 (curcumin monoglucoside)

3D-SDF for HMDB0304303 (curcumin monoglucoside)

PDB for HMDB0304303 (curcumin monoglucoside)

3D PDB for HMDB0304303 (curcumin monoglucoside)

SMILES for HMDB0304303 (curcumin monoglucoside)

INCHI for HMDB0304303 (curcumin monoglucoside)

Structure for HMDB0304303 (curcumin monoglucoside)

3D Structure for HMDB0304303 (curcumin monoglucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra