MiMeDB: Showing metabocard for Dihydrocurcumin (MMDBc0032833)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 02:33:05 UTC

Update Date

2024-04-30 19:54:36 UTC

Metabolite ID

MMDBc0032833

Metabolite Identification

Common Name

Dihydrocurcumin

Description

NULL

Structure

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


  Mrv0541 05061305592D          

 27 28  0  0  0  0            999 V2000
   -2.6539    2.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9390    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2243    2.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053    2.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9199    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348    2.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3495    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642    2.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3700    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0847    2.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0847    1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3700    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6539    1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642    1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7832    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4966    1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4966    2.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7832    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7995    2.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2113    2.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095    3.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9199    3.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7995    1.0749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9274    2.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2113    1.0749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5143    2.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 15  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  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
 17 26  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 20 27  1  0  0  0  0
 21 25  1  0  0  0  0
M  END

HMDB0031552
     RDKit          3D
Dihydrocurcumin
 49 50  0  0  0  0  0  0  0  0999 V2000
    7.7093    2.2768    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9668    0.9494    0.9962 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8820    0.0660    1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6201    0.4459    0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5782   -0.4274    0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1946   -0.0690    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220    1.1230   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    1.4159   -0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1255    2.5784   -0.8157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669    0.3986   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404    0.9661   -0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9880    2.1349   -1.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    0.1678   -0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3263    1.0171   -1.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6080    0.3100   -1.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0756   -0.3560   -2.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2940   -0.9961   -2.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0848   -0.9915   -1.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3318   -1.6466   -1.2782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6373   -0.3279   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4466   -0.3330    0.9532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1054    0.3016    2.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4167    0.3026   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422   -1.7407    1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1026   -2.1519    1.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1244   -1.2249    1.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4086   -1.6479    1.7880 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3498    2.3160   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6351    2.8816    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8722    2.6583    1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4392    1.4703    0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052   -0.8214    0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564    1.9082   -0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057   -0.4283   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3329    0.0247    0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4251   -0.2777    0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0005   -0.6919   -1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4268    1.8633   -0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1277    1.4711   -2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4481   -0.3544   -3.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6610   -1.5255   -3.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6124   -2.1150   -2.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2813    1.3938    2.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0254    0.1870    2.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6664   -0.1419    2.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0671    0.8288    0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9936   -2.4333    1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2647   -3.1887    1.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5685   -2.5905    2.0753 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  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  3  1  0
 23 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
 10 34  1  0
 10 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 22 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 27 49  1  0
M  END


  Mrv0541 05061305592D          

 27 28  0  0  0  0            999 V2000
   -2.6539    2.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9390    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2243    2.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053    2.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9199    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348    2.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3495    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642    2.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3700    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0847    2.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0847    1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3700    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6539    1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642    1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7832    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4966    1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4966    2.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7832    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7995    2.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2113    2.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095    3.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9199    3.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7995    1.0749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9274    2.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2113    1.0749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5143    2.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 15  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  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
 17 26  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 20 27  1  0  0  0  0
 21 25  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032833

> <DATABASE_NAME>
MIME

> <SMILES>
COC1=CC(\C=C\C(=O)CC(=O)CCC2=CC(OC)=C(O)C=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3,5-7,9-12,24-25H,4,8,13H2,1-2H3/b7-3+

> <INCHI_KEY>
MUYJSOCNDLUHPJ-XVNBXDOJSA-N

> <FORMULA>
C21H22O6

> <MOLECULAR_WEIGHT>
370.3958

> <EXACT_MASS>
370.141638436

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.9465153497713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-1-ene-3,5-dione

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
4.044001061333332

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.725956005688117

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.166734246895443

> <JCHEM_PKA_STRONGEST_BASIC>
-4.454842321707617

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
102.7173

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-1-ene-3,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031552
     RDKit          3D
Dihydrocurcumin
 49 50  0  0  0  0  0  0  0  0999 V2000
    7.7093    2.2768    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9668    0.9494    0.9962 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8820    0.0660    1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6201    0.4459    0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5782   -0.4274    0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1946   -0.0690    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220    1.1230   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    1.4159   -0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1255    2.5784   -0.8157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669    0.3986   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404    0.9661   -0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9880    2.1349   -1.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    0.1678   -0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3263    1.0171   -1.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6080    0.3100   -1.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0756   -0.3560   -2.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2940   -0.9961   -2.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0848   -0.9915   -1.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3318   -1.6466   -1.2782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6373   -0.3279   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4466   -0.3330    0.9532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1054    0.3016    2.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4167    0.3026   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422   -1.7407    1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1026   -2.1519    1.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1244   -1.2249    1.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4086   -1.6479    1.7880 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3498    2.3160   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6351    2.8816    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8722    2.6583    1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4392    1.4703    0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052   -0.8214    0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564    1.9082   -0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057   -0.4283   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3329    0.0247    0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4251   -0.2777    0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0005   -0.6919   -1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4268    1.8633   -0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1277    1.4711   -2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4481   -0.3544   -3.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6610   -1.5255   -3.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6124   -2.1150   -2.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2813    1.3938    2.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0254    0.1870    2.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6664   -0.1419    2.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0671    0.8288    0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9936   -2.4333    1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2647   -3.1887    1.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5685   -2.5905    2.0753 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  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  3  1  0
 23 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
 10 34  1  0
 10 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 22 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 27 49  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -4.954   4.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.619   5.089   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.285   4.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.951   5.089   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.383   4.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.717   5.089   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.052   4.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.386   5.089   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.720   4.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.291   5.089   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.625   4.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.625   2.778   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.291   2.006   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.954   2.778   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.720   2.778   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.062   2.006   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.394   2.778   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.394   4.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.062   5.089   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -8.959   5.089   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.728   5.089   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.951   6.631   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.717   6.631   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -8.959   2.006   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      11.064   4.320   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.728   2.006   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -10.293   4.315   0.000  0.00  0.00           C+0
CONECT    1    2   10   14                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   22                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   23                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   15   19                                                  
CONECT   10    1   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13   24                                                  
CONECT   13   12   14                                                       
CONECT   14    1   13                                                       
CONECT   15    9   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   26                                                  
CONECT   18   17   19   21                                                  
CONECT   19    9   18                                                       
CONECT   20   11   27                                                       
CONECT   21   18   25                                                       
CONECT   22    4                                                            
CONECT   23    6                                                            
CONECT   24   12                                                            
CONECT   25   21                                                            
CONECT   26   17                                                            
CONECT   27   20                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0031552
HETATM    1  C1  UNL     1       7.709   2.277   0.585  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.967   0.949   0.996  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.882   0.066   1.018  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.620   0.446   0.662  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.578  -0.427   0.690  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.195  -0.069   0.316  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.822   1.123  -0.082  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.420   1.416  -0.442  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.125   2.578  -0.816  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.367   0.399  -0.377  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.940   0.966  -0.792  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.988   2.135  -1.119  1.00  0.00           O  
HETATM   13  C10 UNL     1      -2.190   0.168  -0.826  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.326   1.017  -1.283  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.608   0.310  -1.348  1.00  0.00           C  
HETATM   16  C13 UNL     1      -5.076  -0.356  -2.453  1.00  0.00           C  
HETATM   17  C14 UNL     1      -6.294  -0.996  -2.430  1.00  0.00           C  
HETATM   18  C15 UNL     1      -7.085  -0.991  -1.302  1.00  0.00           C  
HETATM   19  O4  UNL     1      -8.332  -1.647  -1.278  1.00  0.00           O  
HETATM   20  C16 UNL     1      -6.637  -0.328  -0.175  1.00  0.00           C  
HETATM   21  O5  UNL     1      -7.447  -0.333   0.953  1.00  0.00           O  
HETATM   22  C17 UNL     1      -7.105   0.302   2.153  1.00  0.00           C  
HETATM   23  C18 UNL     1      -5.417   0.303  -0.227  1.00  0.00           C  
HETATM   24  C19 UNL     1       4.842  -1.741   1.099  1.00  0.00           C  
HETATM   25  C20 UNL     1       6.103  -2.152   1.463  1.00  0.00           C  
HETATM   26  C21 UNL     1       7.124  -1.225   1.416  1.00  0.00           C  
HETATM   27  O6  UNL     1       8.409  -1.648   1.788  1.00  0.00           O  
HETATM   28  H1  UNL     1       7.350   2.316  -0.475  1.00  0.00           H  
HETATM   29  H2  UNL     1       8.635   2.882   0.716  1.00  0.00           H  
HETATM   30  H3  UNL     1       6.872   2.658   1.206  1.00  0.00           H  
HETATM   31  H4  UNL     1       5.439   1.470   0.349  1.00  0.00           H  
HETATM   32  H5  UNL     1       2.405  -0.821   0.362  1.00  0.00           H  
HETATM   33  H6  UNL     1       3.556   1.908  -0.147  1.00  0.00           H  
HETATM   34  H7  UNL     1       0.606  -0.428  -1.079  1.00  0.00           H  
HETATM   35  H8  UNL     1       0.333   0.025   0.686  1.00  0.00           H  
HETATM   36  H9  UNL     1      -2.425  -0.278   0.165  1.00  0.00           H  
HETATM   37  H10 UNL     1      -2.001  -0.692  -1.505  1.00  0.00           H  
HETATM   38  H11 UNL     1      -3.427   1.863  -0.555  1.00  0.00           H  
HETATM   39  H12 UNL     1      -3.128   1.471  -2.268  1.00  0.00           H  
HETATM   40  H13 UNL     1      -4.448  -0.354  -3.334  1.00  0.00           H  
HETATM   41  H14 UNL     1      -6.661  -1.526  -3.315  1.00  0.00           H  
HETATM   42  H15 UNL     1      -8.612  -2.115  -2.123  1.00  0.00           H  
HETATM   43  H16 UNL     1      -7.281   1.394   2.072  1.00  0.00           H  
HETATM   44  H17 UNL     1      -6.025   0.187   2.414  1.00  0.00           H  
HETATM   45  H18 UNL     1      -7.666  -0.142   3.000  1.00  0.00           H  
HETATM   46  H19 UNL     1      -5.067   0.829   0.674  1.00  0.00           H  
HETATM   47  H20 UNL     1       3.994  -2.433   1.116  1.00  0.00           H  
HETATM   48  H21 UNL     1       6.265  -3.189   1.776  1.00  0.00           H  
HETATM   49  H22 UNL     1       8.569  -2.590   2.075  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   26
CONECT    4    5   31
CONECT    5    6   24   24
CONECT    6    7    7   32
CONECT    7    8   33
CONECT    8    9    9   10
CONECT   10   11   34   35
CONECT   11   12   12   13
CONECT   13   14   36   37
CONECT   14   15   38   39
CONECT   15   16   16   23
CONECT   16   17   40
CONECT   17   18   18   41
CONECT   18   19   20
CONECT   19   42
CONECT   20   21   23   23
CONECT   21   22
CONECT   22   43   44   45
CONECT   23   46
CONECT   24   25   47
CONECT   25   26   26   48
CONECT   26   27
CONECT   27   49
END

HMDB0031552
     RDKit          3D
Dihydrocurcumin
 49 50  0  0  0  0  0  0  0  0999 V2000
    7.7093    2.2768    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9668    0.9494    0.9962 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8820    0.0660    1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6201    0.4459    0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5782   -0.4274    0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1946   -0.0690    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220    1.1230   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    1.4159   -0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1255    2.5784   -0.8157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669    0.3986   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404    0.9661   -0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9880    2.1349   -1.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    0.1678   -0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3263    1.0171   -1.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6080    0.3100   -1.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0756   -0.3560   -2.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2940   -0.9961   -2.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0848   -0.9915   -1.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3318   -1.6466   -1.2782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6373   -0.3279   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4466   -0.3330    0.9532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1054    0.3016    2.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4167    0.3026   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422   -1.7407    1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1026   -2.1519    1.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1244   -1.2249    1.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4086   -1.6479    1.7880 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3498    2.3160   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6351    2.8816    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8722    2.6583    1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4392    1.4703    0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052   -0.8214    0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564    1.9082   -0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057   -0.4283   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3329    0.0247    0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4251   -0.2777    0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0005   -0.6919   -1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4268    1.8633   -0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1277    1.4711   -2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4481   -0.3544   -3.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6610   -1.5255   -3.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6124   -2.1150   -2.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2813    1.3938    2.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0254    0.1870    2.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6664   -0.1419    2.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0671    0.8288    0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9936   -2.4333    1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2647   -3.1887    1.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5685   -2.5905    2.0753 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  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  3  1  0
 23 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
 10 34  1  0
 10 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 22 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 27 49  1  0
M  END

Synonyms

Value	Source
5-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4,6-heptadien-3-one, 9ci	HMDB
Letestuianin b	HMDB, MeSH
(4Z,6E)-5-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-4,6-dien-3-one	MeSH

Molecular Formula

C₂₁H₂₂O₆

Average Mass

370.3958

Monoisotopic Mass

370.141638436

IUPAC Name

(1E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-1-ene-3,5-dione

Traditional Name

(1E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-1-ene-3,5-dione

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)CC(=O)CCC2=CC(OC)=C(O)C=C2)=CC=C1O

InChI Identifier

InChI=1S/C21H22O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3,5-7,9-12,24-25H,4,8,13H2,1-2H3/b7-3+

InChI Key

MUYJSOCNDLUHPJ-XVNBXDOJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as curcuminoids. These are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Curcuminoids

Alternative Parents

Substituents

Curcumin
Gingerdione
Hydroxycinnamic acid or derivatives
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
1,3-diketone
Phenol
Monocyclic benzene moiety
Benzenoid
1,3-dicarbonyl compound
Acryloyl-group
Alpha,beta-unsaturated ketone
Enone
Ketone
Ether
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

enone (CHEBI:67262 )
polyphenol (CHEBI:67262 )
beta-diketone (CHEBI:67262 )
diarylheptanoid (CHEBI:67262 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0053 g/L	ALOGPS
logP	3.5	ALOGPS
logP	4.04	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	9.17	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	102.72 m³·mol⁻¹	ChemAxon
Polarizability	38.95 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00tb-0931000000-0aef32f9ba1b838b6b8e	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0fdk-2090310000-a0936717c59264d87b24	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0219000000-06c7320ae4e189b56209	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0923000000-43bf1b1d0b95016c2bbc	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004s-2911000000-88a84f0715dc689ca494	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0109000000-9bc993d3ed96a784068a	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0729000000-a5d214e2be9886f4d147	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-005m-1914000000-5497d1b9173730d18438	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0319000000-ef529cda99b8f857010a	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00m0-1934000000-288916b47b086fc61574	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001r-1931000000-83daabac7f9c9e011594	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0209000000-3d54c7f6d8d31322eb7e	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0079-0945000000-fc4c460aaf95131a8e59	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004r-1933000000-d2b1f6d127a8454affdb	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Plant	Rhizome	Curcuma longa	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0031552

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008164

KNApSAcK ID

C00044864

Chemspider ID

8604661

KEGG Compound ID

Not Available

BioCyc ID

CPD-13314

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10429233

PDB ID

Not Available

ChEBI ID

67262

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..

Showing metabocard for Dihydrocurcumin (MMDBc0032833)

MOL for #<Metabolite:0x00007fece9e99fc0>

3D MOL for #<Metabolite:0x00007fece9e99fc0>

3D SDF for #<Metabolite:0x00007fece9e99fc0>

3D-SDF for #<Metabolite:0x00007fece9e99fc0>

PDB for #<Metabolite:0x00007fece9e99fc0>

3D PDB for #<Metabolite:0x00007fece9e99fc0>

SMILES for #<Metabolite:0x00007fece9e99fc0>

INCHI for #<Metabolite:0x00007fece9e99fc0>

Structure for #<Metabolite:0x00007fece9e99fc0>

3D Structure for #<Metabolite:0x00007fece9e99fc0>