Showing metabocard for Dihydrocurcumin (MMDBc0032833)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 02:33:05 UTC
Update Date2024-04-30 19:54:36 UTC
Metabolite IDMMDBc0032833
Metabolite Identification
Common NameDihydrocurcumin
DescriptionNULL
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f923c918fe0>


  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
Download

3D MOL for #<Metabolite:0x00007f923c918fe0>

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
Download

3D SDF for #<Metabolite:0x00007f923c918fe0>


  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

$$$$
Download

3D-SDF for #<Metabolite:0x00007f923c918fe0>

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
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PDB for #<Metabolite:0x00007f923c918fe0>

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
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3D PDB for #<Metabolite:0x00007f923c918fe0>

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
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SMILES for #<Metabolite:0x00007f923c918fe0>

COC1=CC(\C=C\C(=O)CC(=O)CCC2=CC(OC)=C(O)C=C2)=CC=C1O
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INCHI for #<Metabolite:0x00007f923c918fe0>

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+
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Synonyms
ValueSource
5-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4,6-heptadien-3-one, 9ciHMDB
Letestuianin bHMDB, MeSH
(4Z,6E)-5-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-4,6-dien-3-oneMeSH
Molecular FormulaC21H22O6
Average Mass370.3958
Monoisotopic Mass370.141638436
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 NumberNot 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 KeyMUYJSOCNDLUHPJ-XVNBXDOJSA-N