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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-29 15:40:43 UTC

Update Date

2021-09-26 22:48:55 UTC

HMDB ID

HMDB0242310

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(1E,6E)-1,7-Bis(3-methoxy-4-hydroxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one

Description

(1E,6E)-1,7-Bis(3-methoxy-4-hydroxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one 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. Based on a literature review very few articles have been published on (1E,6E)-1,7-Bis(3-methoxy-4-hydroxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). (1e,6e)-1,7-bis(3-methoxy-4-hydroxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (1E,6E)-1,7-Bis(3-methoxy-4-hydroxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv0541 04121517342D          

 27 28  0  0  0  0            999 V2000
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    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
 10 11  2  0  0  0  0
 12 10  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  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 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 14 22  1  0  0  0  0
  8 23  1  0  0  0  0
  5 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0242310
     RDKit          3D
(1E,6E)-1,7-Bis(3-methoxy-4-hydroxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one
 47 48  0  0  0  0  0  0  0  0999 V2000
   -7.3030    0.5738    2.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6690    0.4744    1.1556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6296    0.4288    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3224    0.4783    0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2192    0.4375   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9153    0.6151    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753    0.1445   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3938   -0.7497   -1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3240   -1.2685   -1.8574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392   -1.1186   -1.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698   -0.7292   -0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469    0.1411    0.2467 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143   -1.2641   -1.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -1.1392   -0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2738   -0.4463    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8617    0.0425    1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6817    0.8004    2.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9729    1.0929    1.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8080    1.8404    2.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4287    0.6166    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7499    0.9247    0.1836 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2979    0.4696   -1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6234   -0.1202   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5489    0.3446   -1.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8866    0.2899   -2.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9080    0.3316   -1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2148    0.2768   -1.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1547    0.4622    3.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6746    1.4632    2.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6314   -0.3091    2.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0798    0.5519    1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9351    1.3322    1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9273    0.5153    0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0872   -1.8294   -2.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3578    1.1052    0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483   -1.9613   -2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2051   -1.7849   -1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778   -0.2096    1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2632    1.1421    2.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331    2.1804    3.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2445    0.9998   -1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5812    0.6938   -1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4976   -0.6074   -1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0238   -0.4772   -1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7776    0.3876   -2.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0591    0.2147   -3.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9741    0.3064   -0.9161 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  2  0
  8 10  1  0
 10 11  2  3
 11 12  1  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
 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
 12 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 19 40  1  0
 22 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 27 47  1  0
M  END


  Mrv0541 04121517342D          

 27 28  0  0  0  0            999 V2000
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    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
 10 11  2  0  0  0  0
 12 10  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  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 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 14 22  1  0  0  0  0
  8 23  1  0  0  0  0
  5 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242310

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O6/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/h3-13,22,24-25H,1-2H3

> <INCHI_KEY>
ZIUSSTSXXLLKKK-UHFFFAOYSA-N

> <FORMULA>
C21H20O6

> <MOLECULAR_WEIGHT>
368.385

> <EXACT_MASS>
368.125988364

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
39.77930457805408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
3.7590393566666664

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.536714601163537

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.789716898175339

> <JCHEM_PKA_STRONGEST_BASIC>
-4.547169626023233

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
106.1263

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242310
     RDKit          3D
(1E,6E)-1,7-Bis(3-methoxy-4-hydroxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one
 47 48  0  0  0  0  0  0  0  0999 V2000
   -7.3030    0.5738    2.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6690    0.4744    1.1556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6296    0.4288    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3224    0.4783    0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2192    0.4375   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9153    0.6151    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753    0.1445   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3938   -0.7497   -1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3240   -1.2685   -1.8574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392   -1.1186   -1.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698   -0.7292   -0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469    0.1411    0.2467 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143   -1.2641   -1.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -1.1392   -0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2738   -0.4463    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8617    0.0425    1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6817    0.8004    2.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9729    1.0929    1.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8080    1.8404    2.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4287    0.6166    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7499    0.9247    0.1836 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2979    0.4696   -1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6234   -0.1202   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5489    0.3446   -1.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8866    0.2899   -2.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9080    0.3316   -1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2148    0.2768   -1.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1547    0.4622    3.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6746    1.4632    2.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6314   -0.3091    2.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0798    0.5519    1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9351    1.3322    1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9273    0.5153    0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0872   -1.8294   -2.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3578    1.1052    0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483   -1.9613   -2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2051   -1.7849   -1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778   -0.2096    1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2632    1.1421    2.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331    2.1804    3.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2445    0.9998   -1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5812    0.6938   -1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4976   -0.6074   -1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0238   -0.4772   -1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7776    0.3876   -2.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0591    0.2147   -3.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9741    0.3064   -0.9161 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  2  0
  8 10  1  0
 10 11  2  3
 11 12  1  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
 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
 12 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 19 40  1  0
 22 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 27 47  1  0
M  END

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      14.670 -16.170   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.670 -19.250   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.670 -20.790   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.004 -23.100   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.670 -23.870   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      14.670 -25.410   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      13.337 -23.100   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.003 -23.870   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337 -21.560   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.337 -13.860   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   24                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   23                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   14                                                       
CONECT   23    8                                                            
CONECT   24    5   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25    3   27                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0242310
HETATM    1  C1  UNL     1      -7.303   0.574   2.517  1.00  0.00           C  
HETATM    2  O1  UNL     1      -7.669   0.474   1.156  1.00  0.00           O  
HETATM    3  C2  UNL     1      -6.630   0.429   0.218  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.322   0.478   0.602  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.219   0.438  -0.283  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.915   0.615   0.274  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.775   0.144  -0.061  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.394  -0.750  -1.110  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.324  -1.269  -1.857  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.039  -1.119  -1.401  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.070  -0.729  -0.802  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.047   0.141   0.247  1.00  0.00           O  
HETATM   13  C10 UNL     1       2.314  -1.264  -1.317  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.514  -1.139  -0.998  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.274  -0.446   0.005  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.862   0.043   1.209  1.00  0.00           C  
HETATM   17  C14 UNL     1       4.682   0.800   2.060  1.00  0.00           C  
HETATM   18  C15 UNL     1       5.973   1.093   1.717  1.00  0.00           C  
HETATM   19  O4  UNL     1       6.808   1.840   2.537  1.00  0.00           O  
HETATM   20  C16 UNL     1       6.429   0.617   0.514  1.00  0.00           C  
HETATM   21  O5  UNL     1       7.750   0.925   0.184  1.00  0.00           O  
HETATM   22  C17 UNL     1       8.298   0.470  -1.043  1.00  0.00           C  
HETATM   23  C18 UNL     1       5.623  -0.120  -0.311  1.00  0.00           C  
HETATM   24  C19 UNL     1      -4.549   0.345  -1.612  1.00  0.00           C  
HETATM   25  C20 UNL     1      -5.887   0.290  -2.036  1.00  0.00           C  
HETATM   26  C21 UNL     1      -6.908   0.332  -1.134  1.00  0.00           C  
HETATM   27  O6  UNL     1      -8.215   0.277  -1.568  1.00  0.00           O  
HETATM   28  H1  UNL     1      -8.155   0.462   3.197  1.00  0.00           H  
HETATM   29  H2  UNL     1      -6.675   1.463   2.709  1.00  0.00           H  
HETATM   30  H3  UNL     1      -6.631  -0.309   2.716  1.00  0.00           H  
HETATM   31  H4  UNL     1      -5.080   0.552   1.669  1.00  0.00           H  
HETATM   32  H5  UNL     1      -2.935   1.332   1.183  1.00  0.00           H  
HETATM   33  H6  UNL     1      -0.927   0.515   0.621  1.00  0.00           H  
HETATM   34  H7  UNL     1       0.087  -1.829  -2.245  1.00  0.00           H  
HETATM   35  H8  UNL     1       1.358   1.105   0.214  1.00  0.00           H  
HETATM   36  H9  UNL     1       2.148  -1.961  -2.233  1.00  0.00           H  
HETATM   37  H10 UNL     1       4.205  -1.785  -1.706  1.00  0.00           H  
HETATM   38  H11 UNL     1       2.878  -0.210   1.563  1.00  0.00           H  
HETATM   39  H12 UNL     1       4.263   1.142   2.986  1.00  0.00           H  
HETATM   40  H13 UNL     1       6.433   2.180   3.430  1.00  0.00           H  
HETATM   41  H14 UNL     1       9.245   1.000  -1.255  1.00  0.00           H  
HETATM   42  H15 UNL     1       7.581   0.694  -1.864  1.00  0.00           H  
HETATM   43  H16 UNL     1       8.498  -0.607  -1.057  1.00  0.00           H  
HETATM   44  H17 UNL     1       6.024  -0.477  -1.260  1.00  0.00           H  
HETATM   45  H18 UNL     1      -3.778   0.388  -2.364  1.00  0.00           H  
HETATM   46  H19 UNL     1      -6.059   0.215  -3.095  1.00  0.00           H  
HETATM   47  H20 UNL     1      -8.974   0.306  -0.916  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   11   34
CONECT   11   12   13
CONECT   12   35
CONECT   13   14   14   36
CONECT   14   15   37
CONECT   15   16   16   23
CONECT   16   17   38
CONECT   17   18   18   39
CONECT   18   19   20
CONECT   19   40
CONECT   20   21   23   23
CONECT   21   22
CONECT   22   41   42   43
CONECT   23   44
CONECT   24   25   45
CONECT   25   26   26   46
CONECT   26   27
CONECT   27   47
END

HMDB0242310
     RDKit          3D
(1E,6E)-1,7-Bis(3-methoxy-4-hydroxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one
 47 48  0  0  0  0  0  0  0  0999 V2000
   -7.3030    0.5738    2.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6690    0.4744    1.1556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6296    0.4288    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3224    0.4783    0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2192    0.4375   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9153    0.6151    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753    0.1445   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3938   -0.7497   -1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3240   -1.2685   -1.8574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392   -1.1186   -1.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698   -0.7292   -0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469    0.1411    0.2467 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143   -1.2641   -1.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -1.1392   -0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2738   -0.4463    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8617    0.0425    1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6817    0.8004    2.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9729    1.0929    1.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8080    1.8404    2.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4287    0.6166    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7499    0.9247    0.1836 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2979    0.4696   -1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6234   -0.1202   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5489    0.3446   -1.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8866    0.2899   -2.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9080    0.3316   -1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2148    0.2768   -1.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1547    0.4622    3.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6746    1.4632    2.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6314   -0.3091    2.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0798    0.5519    1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9351    1.3322    1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9273    0.5153    0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0872   -1.8294   -2.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3578    1.1052    0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483   -1.9613   -2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2051   -1.7849   -1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778   -0.2096    1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2632    1.1421    2.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331    2.1804    3.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2445    0.9998   -1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5812    0.6938   -1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4976   -0.6074   -1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0238   -0.4772   -1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7776    0.3876   -2.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0591    0.2147   -3.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9741    0.3064   -0.9161 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  2  0
  8 10  1  0
 10 11  2  3
 11 12  1  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
 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
 12 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 19 40  1  0
 22 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 27 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₀O₆

Average Molecular Weight

368.385

Monoisotopic Molecular Weight

368.125988364

IUPAC Name

5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one

Traditional Name

5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC(O)=CC(=O)C=CC2=CC=C(O)C(OC)=C2)=CC=C1O

InChI Identifier

InChI=1S/C21H20O6/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/h3-13,22,24-25H,1-2H3

InChI Key

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

a small molecule (CPD-6602 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	3.4	ALOGPS
logP	3.76	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	8.79	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	106.13 m³·mol⁻¹	ChemAxon
Polarizability	39.78 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	180.117	30932474
DeepCCS	[M-H]-	177.759	30932474
DeepCCS	[M-2H]-	212.034	30932474
DeepCCS	[M+Na]+	187.495	30932474
AllCCS	[M+H]+	190.3	32859911
AllCCS	[M+H-H2O]+	187.4	32859911
AllCCS	[M+NH4]+	193.0	32859911
AllCCS	[M+Na]+	193.8	32859911
AllCCS	[M-H]-	189.0	32859911
AllCCS	[M+Na-2H]-	189.0	32859911
AllCCS	[M+HCOO]-	189.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	7.38 minutes	32390414
Predicted by Siyang on May 30, 2022	11.8123 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.97 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2274.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	211.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	164.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	159.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	111.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	624.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	376.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	118.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1216.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	454.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1141.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	317.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	420.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	301.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	190.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(1E,6E)-1,7-Bis(3-methoxy-4-hydroxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one	COC1=CC(C=CC(O)=CC(=O)C=CC2=CC=C(O)C(OC)=C2)=CC=C1O	6252.2	Standard polar	33892256
(1E,6E)-1,7-Bis(3-methoxy-4-hydroxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one	COC1=CC(C=CC(O)=CC(=O)C=CC2=CC=C(O)C(OC)=C2)=CC=C1O	3450.7	Standard non polar	33892256
(1E,6E)-1,7-Bis(3-methoxy-4-hydroxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one	COC1=CC(C=CC(O)=CC(=O)C=CC2=CC=C(O)C(OC)=C2)=CC=C1O	3734.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(1E,6E)-1,7-Bis(3-methoxy-4-hydroxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one,1TMS,isomer #1	COC1=CC(C=CC(=O)C=C(C=CC2=CC=C(O)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	3763.2	Semi standard non polar	33892256
(1E,6E)-1,7-Bis(3-methoxy-4-hydroxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one,1TMS,isomer #1	COC1=CC(C=CC(=O)C=C(C=CC2=CC=C(O)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	3644.6	Standard non polar	33892256
(1E,6E)-1,7-Bis(3-methoxy-4-hydroxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one,1TMS,isomer #1	COC1=CC(C=CC(=O)C=C(C=CC2=CC=C(O)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	4767.0	Standard polar	33892256
(1E,6E)-1,7-Bis(3-methoxy-4-hydroxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one,2TMS,isomer #1	COC1=CC(C=CC(=O)C=C(C=CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	3743.5	Semi standard non polar	33892256
(1E,6E)-1,7-Bis(3-methoxy-4-hydroxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one,2TMS,isomer #1	COC1=CC(C=CC(=O)C=C(C=CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	3723.1	Standard non polar	33892256
(1E,6E)-1,7-Bis(3-methoxy-4-hydroxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one,2TMS,isomer #1	COC1=CC(C=CC(=O)C=C(C=CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	4218.8	Standard polar	33892256
(1E,6E)-1,7-Bis(3-methoxy-4-hydroxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one,2TMS,isomer #2	COC1=CC(C=CC(=CC(=O)C=CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	3742.2	Semi standard non polar	33892256
(1E,6E)-1,7-Bis(3-methoxy-4-hydroxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one,2TMS,isomer #2	COC1=CC(C=CC(=CC(=O)C=CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	3722.5	Standard non polar	33892256
(1E,6E)-1,7-Bis(3-methoxy-4-hydroxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one,2TMS,isomer #2	COC1=CC(C=CC(=CC(=O)C=CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	4218.9	Standard polar	33892256
(1E,6E)-1,7-Bis(3-methoxy-4-hydroxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one,1TBDMS,isomer #1	COC1=CC(C=CC(=O)C=C(C=CC2=CC=C(O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	4053.2	Semi standard non polar	33892256
(1E,6E)-1,7-Bis(3-methoxy-4-hydroxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one,1TBDMS,isomer #1	COC1=CC(C=CC(=O)C=C(C=CC2=CC=C(O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	3850.9	Standard non polar	33892256
(1E,6E)-1,7-Bis(3-methoxy-4-hydroxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one,1TBDMS,isomer #1	COC1=CC(C=CC(=O)C=C(C=CC2=CC=C(O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	4690.3	Standard polar	33892256
(1E,6E)-1,7-Bis(3-methoxy-4-hydroxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one,2TBDMS,isomer #1	COC1=CC(C=CC(=O)C=C(C=CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	4325.9	Semi standard non polar	33892256
(1E,6E)-1,7-Bis(3-methoxy-4-hydroxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one,2TBDMS,isomer #1	COC1=CC(C=CC(=O)C=C(C=CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	4135.4	Standard non polar	33892256
(1E,6E)-1,7-Bis(3-methoxy-4-hydroxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one,2TBDMS,isomer #1	COC1=CC(C=CC(=O)C=C(C=CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	4272.4	Standard polar	33892256
(1E,6E)-1,7-Bis(3-methoxy-4-hydroxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one,2TBDMS,isomer #2	COC1=CC(C=CC(=CC(=O)C=CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	4324.1	Semi standard non polar	33892256
(1E,6E)-1,7-Bis(3-methoxy-4-hydroxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one,2TBDMS,isomer #2	COC1=CC(C=CC(=CC(=O)C=CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	4133.8	Standard non polar	33892256
(1E,6E)-1,7-Bis(3-methoxy-4-hydroxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one,2TBDMS,isomer #2	COC1=CC(C=CC(=CC(=O)C=CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	4272.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (1E,6E)-1,7-Bis(3-methoxy-4-hydroxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fb9-0913000000-67386978cbe1ec647322	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1E,6E)-1,7-Bis(3-methoxy-4-hydroxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1E,6E)-1,7-Bis(3-methoxy-4-hydroxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one 10V, Positive-QTOF	splash10-014i-0309000000-e8c5049f28b014a1ddca	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1E,6E)-1,7-Bis(3-methoxy-4-hydroxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one 20V, Positive-QTOF	splash10-0170-0946000000-f9bed2789abdcfa1f6fc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1E,6E)-1,7-Bis(3-methoxy-4-hydroxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one 40V, Positive-QTOF	splash10-002k-2974000000-831093aac6af7a6fa329	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1E,6E)-1,7-Bis(3-methoxy-4-hydroxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one 10V, Negative-QTOF	splash10-014i-0629000000-28e874905731920e4ff2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1E,6E)-1,7-Bis(3-methoxy-4-hydroxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one 20V, Negative-QTOF	splash10-00m1-0913000000-9a3a4351012ddb4dbba3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1E,6E)-1,7-Bis(3-methoxy-4-hydroxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one 40V, Negative-QTOF	splash10-001s-0934000000-252bc8eb1599fdd297e1	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

391117

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

442783

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (1E,6E)-1,7-Bis(3-methoxy-4-hydroxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one (HMDB0242310)

MOL for HMDB0242310 ((1E,6E)-1,7-Bis(3-methoxy-4-hydroxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one)

3D MOL for HMDB0242310 ((1E,6E)-1,7-Bis(3-methoxy-4-hydroxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one)

3D SDF for HMDB0242310 ((1E,6E)-1,7-Bis(3-methoxy-4-hydroxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one)

3D-SDF for HMDB0242310 ((1E,6E)-1,7-Bis(3-methoxy-4-hydroxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one)

PDB for HMDB0242310 ((1E,6E)-1,7-Bis(3-methoxy-4-hydroxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one)

3D PDB for HMDB0242310 ((1E,6E)-1,7-Bis(3-methoxy-4-hydroxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one)

SMILES for HMDB0242310 ((1E,6E)-1,7-Bis(3-methoxy-4-hydroxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one)

INCHI for HMDB0242310 ((1E,6E)-1,7-Bis(3-methoxy-4-hydroxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one)

Structure for HMDB0242310 ((1E,6E)-1,7-Bis(3-methoxy-4-hydroxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one)

3D Structure for HMDB0242310 ((1E,6E)-1,7-Bis(3-methoxy-4-hydroxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra