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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:07:01 UTC

Update Date

2022-03-07 02:56:16 UTC

HMDB ID

HMDB0039611

Secondary Accession Numbers

HMDB39611

Metabolite Identification

Common Name

Curcumin I

Description

Curcumin I belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Curcumin I has been detected, but not quantified in, herbs and spices. This could make curcumin I a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Curcumin I.

Structure

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


  Mrv0541 05061311162D          

 29 30  0  0  0  0            999 V2000
   -5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 16  5  1  0  0  0  0
 16  9  1  0  0  0  0
 16 13  2  0  0  0  0
 17  6  1  0  0  0  0
 17 10  1  0  0  0  0
 17 14  2  0  0  0  0
 18  7  1  0  0  0  0
 18 15  1  0  0  0  0
 19  8  1  0  0  0  0
 19 15  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 22 20  2  0  0  0  0
 23 14  1  0  0  0  0
 23 21  2  0  0  0  0
 24 18  2  0  0  0  0
 25 19  2  0  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28  1  1  0  0  0  0
 28 22  1  0  0  0  0
 29  2  1  0  0  0  0
 29 23  1  0  0  0  0
M  END

HMDB0039611
     RDKit          3D
Curcumin I
 53 54  0  0  0  0  0  0  0  0999 V2000
    7.5317    0.9091    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1265    0.5580   -1.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1492   -0.4320   -1.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958   -1.0521   -0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6132   -2.0457   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1307   -2.6993    0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1356   -2.3192    1.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084   -1.3316    1.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1261   -0.3068    0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7120   -0.1478   -0.3882 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    0.7281    0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834    0.1468    0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5351   -1.0703    0.7420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4122    1.0354    1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6726    0.6197    1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7534    1.5986    1.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7672    1.6460    0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6346    2.4544   -0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5945    2.4852   -1.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7352    1.6994   -1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7031    1.7277   -2.6958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8682    0.8917   -0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9919    0.0776   -0.4536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1937   -0.7708    0.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9192    0.8589    0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021   -2.3989   -1.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7576   -1.7770   -2.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7330   -0.7917   -2.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3087   -0.1494   -3.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0404    0.0843    0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2466    1.7660   -0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6495    1.2091    0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9279   -0.7653    0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0975   -2.8745    1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929   -3.8205    0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930   -2.9639    2.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992   -1.2589    2.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1876    1.5999    0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3133    1.0391    2.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2558    2.1109    1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8458   -0.4321    1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3569    2.6090    1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2742    1.2908    2.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7506    3.1002   -0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4614    3.1265   -2.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6270    2.3106   -3.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9803   -0.1625    1.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5736   -1.6696    0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2651   -1.0636    0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0014    0.2308    1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375   -3.1722   -1.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4537   -2.0344   -3.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0164   -0.4039   -4.6564 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
  5 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28  3  1  0
 25 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
 11 38  1  0
 11 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 24 47  1  0
 24 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 29 53  1  0
M  END


  Mrv0541 05061311162D          

 29 30  0  0  0  0            999 V2000
   -5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 16  5  1  0  0  0  0
 16  9  1  0  0  0  0
 16 13  2  0  0  0  0
 17  6  1  0  0  0  0
 17 10  1  0  0  0  0
 17 14  2  0  0  0  0
 18  7  1  0  0  0  0
 18 15  1  0  0  0  0
 19  8  1  0  0  0  0
 19 15  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 22 20  2  0  0  0  0
 23 14  1  0  0  0  0
 23 21  2  0  0  0  0
 24 18  2  0  0  0  0
 25 19  2  0  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28  1  1  0  0  0  0
 28 22  1  0  0  0  0
 29  2  1  0  0  0  0
 29 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039611

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(C\C=C\C(=O)CC(=O)\C=C/CC2=CC(OC)=C(O)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O6/c1-28-22-13-16(9-11-20(22)26)5-3-7-18(24)15-19(25)8-4-6-17-10-12-21(27)23(14-17)29-2/h3-4,7-14,26-27H,5-6,15H2,1-2H3/b7-3-,8-4+

> <INCHI_KEY>
COTOOGZUELSHJZ-KYPMKJFLSA-N

> <FORMULA>
C23H24O6

> <MOLECULAR_WEIGHT>
396.4331

> <EXACT_MASS>
396.1572885

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
42.84919034810001

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z,7E)-1,9-bis(4-hydroxy-3-methoxyphenyl)nona-2,7-diene-4,6-dione

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
4.848261881

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.813347700279142

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.281473616233775

> <JCHEM_PKA_STRONGEST_BASIC>
-4.360287273622445

> <JCHEM_POLAR_SURFACE_AREA>
93.06000000000002

> <JCHEM_REFRACTIVITY>
113.01259999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,7E)-1,9-bis(4-hydroxy-3-methoxyphenyl)nona-2,7-diene-4,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039611
     RDKit          3D
Curcumin I
 53 54  0  0  0  0  0  0  0  0999 V2000
    7.5317    0.9091    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1265    0.5580   -1.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1492   -0.4320   -1.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958   -1.0521   -0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6132   -2.0457   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1307   -2.6993    0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1356   -2.3192    1.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084   -1.3316    1.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1261   -0.3068    0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7120   -0.1478   -0.3882 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    0.7281    0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834    0.1468    0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5351   -1.0703    0.7420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4122    1.0354    1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6726    0.6197    1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7534    1.5986    1.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7672    1.6460    0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6346    2.4544   -0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5945    2.4852   -1.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7352    1.6994   -1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7031    1.7277   -2.6958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8682    0.8917   -0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9919    0.0776   -0.4536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1937   -0.7708    0.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9192    0.8589    0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021   -2.3989   -1.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7576   -1.7770   -2.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7330   -0.7917   -2.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3087   -0.1494   -3.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0404    0.0843    0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2466    1.7660   -0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6495    1.2091    0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9279   -0.7653    0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0975   -2.8745    1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929   -3.8205    0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930   -2.9639    2.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992   -1.2589    2.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1876    1.5999    0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3133    1.0391    2.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2558    2.1109    1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8458   -0.4321    1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3569    2.6090    1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2742    1.2908    2.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7506    3.1002   -0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4614    3.1265   -2.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6270    2.3106   -3.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9803   -0.1625    1.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5736   -1.6696    0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2651   -1.0636    0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0014    0.2308    1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375   -3.1722   -1.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4537   -2.0344   -3.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0164   -0.4039   -4.6564 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
  5 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28  3  1  0
 25 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
 11 38  1  0
 11 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 24 47  1  0
 24 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 29 53  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     -10.669  10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -8.002   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -8.002  10.780   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -10.669   9.240   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1   28                                                            
CONECT    2   29                                                            
CONECT    3    5    7                                                       
CONECT    4    6    8                                                       
CONECT    5    3   16                                                       
CONECT    6    4   17                                                       
CONECT    7    3   18                                                       
CONECT    8    4   19                                                       
CONECT    9   11   16                                                       
CONECT   10   12   17                                                       
CONECT   11    9   20                                                       
CONECT   12   10   21                                                       
CONECT   13   16   22                                                       
CONECT   14   17   23                                                       
CONECT   15   18   19                                                       
CONECT   16    5    9   13                                                  
CONECT   17    6   10   14                                                  
CONECT   18    7   15   24                                                  
CONECT   19    8   15   25                                                  
CONECT   20   11   22   26                                                  
CONECT   21   12   23   27                                                  
CONECT   22   13   20   28                                                  
CONECT   23   14   21   29                                                  
CONECT   24   18                                                            
CONECT   25   19                                                            
CONECT   26   20                                                            
CONECT   27   21                                                            
CONECT   28    1   22                                                       
CONECT   29    2   23                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

COMPND    HMDB0039611
HETATM    1  C1  UNL     1       7.532   0.909   0.066  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.127   0.558  -1.252  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.149  -0.432  -1.383  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.596  -1.052  -0.291  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.613  -2.046  -0.443  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.131  -2.699   0.732  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.136  -2.319   1.651  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.308  -1.332   1.627  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.126  -0.307   0.665  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.712  -0.148  -0.388  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.071   0.728   0.973  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.283   0.147   0.949  1.00  0.00           C  
HETATM   13  O3  UNL     1      -0.535  -1.070   0.742  1.00  0.00           O  
HETATM   14  C11 UNL     1      -1.412   1.035   1.181  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.673   0.620   1.201  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.753   1.599   1.444  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.767   1.646   0.356  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.635   2.454  -0.750  1.00  0.00           C  
HETATM   19  C16 UNL     1      -5.594   2.485  -1.753  1.00  0.00           C  
HETATM   20  C17 UNL     1      -6.735   1.699  -1.687  1.00  0.00           C  
HETATM   21  O4  UNL     1      -7.703   1.728  -2.696  1.00  0.00           O  
HETATM   22  C18 UNL     1      -6.868   0.892  -0.583  1.00  0.00           C  
HETATM   23  O5  UNL     1      -7.992   0.078  -0.454  1.00  0.00           O  
HETATM   24  C19 UNL     1      -8.194  -0.771   0.651  1.00  0.00           C  
HETATM   25  C20 UNL     1      -5.919   0.859   0.413  1.00  0.00           C  
HETATM   26  C21 UNL     1       4.202  -2.399  -1.723  1.00  0.00           C  
HETATM   27  C22 UNL     1       4.758  -1.777  -2.806  1.00  0.00           C  
HETATM   28  C23 UNL     1       5.733  -0.792  -2.644  1.00  0.00           C  
HETATM   29  O6  UNL     1       6.309  -0.149  -3.730  1.00  0.00           O  
HETATM   30  H1  UNL     1       8.040   0.084   0.594  1.00  0.00           H  
HETATM   31  H2  UNL     1       8.247   1.766  -0.045  1.00  0.00           H  
HETATM   32  H3  UNL     1       6.650   1.209   0.676  1.00  0.00           H  
HETATM   33  H4  UNL     1       5.928  -0.765   0.719  1.00  0.00           H  
HETATM   34  H5  UNL     1       5.097  -2.874   1.383  1.00  0.00           H  
HETATM   35  H6  UNL     1       3.993  -3.821   0.411  1.00  0.00           H  
HETATM   36  H7  UNL     1       2.993  -2.964   2.599  1.00  0.00           H  
HETATM   37  H8  UNL     1       1.599  -1.259   2.520  1.00  0.00           H  
HETATM   38  H9  UNL     1       1.188   1.600   0.337  1.00  0.00           H  
HETATM   39  H10 UNL     1       1.313   1.039   2.026  1.00  0.00           H  
HETATM   40  H11 UNL     1      -1.256   2.111   1.351  1.00  0.00           H  
HETATM   41  H12 UNL     1      -2.846  -0.432   1.039  1.00  0.00           H  
HETATM   42  H13 UNL     1      -3.357   2.609   1.684  1.00  0.00           H  
HETATM   43  H14 UNL     1      -4.274   1.291   2.400  1.00  0.00           H  
HETATM   44  H15 UNL     1      -3.751   3.100  -0.858  1.00  0.00           H  
HETATM   45  H16 UNL     1      -5.461   3.126  -2.598  1.00  0.00           H  
HETATM   46  H17 UNL     1      -7.627   2.311  -3.514  1.00  0.00           H  
HETATM   47  H18 UNL     1      -7.980  -0.162   1.562  1.00  0.00           H  
HETATM   48  H19 UNL     1      -7.574  -1.670   0.559  1.00  0.00           H  
HETATM   49  H20 UNL     1      -9.265  -1.064   0.700  1.00  0.00           H  
HETATM   50  H21 UNL     1      -6.001   0.231   1.295  1.00  0.00           H  
HETATM   51  H22 UNL     1       3.438  -3.172  -1.845  1.00  0.00           H  
HETATM   52  H23 UNL     1       4.454  -2.034  -3.835  1.00  0.00           H  
HETATM   53  H24 UNL     1       6.016  -0.404  -4.656  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4   28
CONECT    4    5   33
CONECT    5    6   26   26
CONECT    6    7   34   35
CONECT    7    8    8   36
CONECT    8    9   37
CONECT    9   10   10   11
CONECT   11   12   38   39
CONECT   12   13   13   14
CONECT   14   15   15   40
CONECT   15   16   41
CONECT   16   17   42   43
CONECT   17   18   18   25
CONECT   18   19   44
CONECT   19   20   20   45
CONECT   20   21   22
CONECT   21   46
CONECT   22   23   25   25
CONECT   23   24
CONECT   24   47   48   49
CONECT   25   50
CONECT   26   27   51
CONECT   27   28   28   52
CONECT   28   29
CONECT   29   53
END

HMDB0039611
     RDKit          3D
Curcumin I
 53 54  0  0  0  0  0  0  0  0999 V2000
    7.5317    0.9091    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1265    0.5580   -1.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1492   -0.4320   -1.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958   -1.0521   -0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6132   -2.0457   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1307   -2.6993    0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1356   -2.3192    1.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084   -1.3316    1.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1261   -0.3068    0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7120   -0.1478   -0.3882 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    0.7281    0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834    0.1468    0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5351   -1.0703    0.7420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4122    1.0354    1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6726    0.6197    1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7534    1.5986    1.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7672    1.6460    0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6346    2.4544   -0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5945    2.4852   -1.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7352    1.6994   -1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7031    1.7277   -2.6958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8682    0.8917   -0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9919    0.0776   -0.4536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1937   -0.7708    0.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9192    0.8589    0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021   -2.3989   -1.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7576   -1.7770   -2.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7330   -0.7917   -2.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3087   -0.1494   -3.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0404    0.0843    0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2466    1.7660   -0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6495    1.2091    0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9279   -0.7653    0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0975   -2.8745    1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929   -3.8205    0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930   -2.9639    2.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992   -1.2589    2.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1876    1.5999    0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3133    1.0391    2.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2558    2.1109    1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8458   -0.4321    1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3569    2.6090    1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2742    1.2908    2.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7506    3.1002   -0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4614    3.1265   -2.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6270    2.3106   -3.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9803   -0.1625    1.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5736   -1.6696    0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2651   -1.0636    0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0014    0.2308    1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375   -3.1722   -1.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4537   -2.0344   -3.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0164   -0.4039   -4.6564 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
  5 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28  3  1  0
 25 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
 11 38  1  0
 11 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 24 47  1  0
 24 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 29 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₂₄O₆

Average Molecular Weight

396.4331

Monoisotopic Molecular Weight

396.1572885

IUPAC Name

(2Z,7E)-1,9-bis(4-hydroxy-3-methoxyphenyl)nona-2,7-diene-4,6-dione

Traditional Name

(2Z,7E)-1,9-bis(4-hydroxy-3-methoxyphenyl)nona-2,7-diene-4,6-dione

CAS Registry Number

91884-86-5

SMILES

COC1=C(O)C=CC(C\C=C\C(=O)CC(=O)\C=C/CC2=CC(OC)=C(O)C=C2)=C1

InChI Identifier

InChI=1S/C23H24O6/c1-28-22-13-16(9-11-20(22)26)5-3-7-18(24)15-19(25)8-4-6-17-10-12-21(27)23(14-17)29-2/h3-4,7-14,26-27H,5-6,15H2,1-2H3/b7-3-,8-4+

InChI Key

COTOOGZUELSHJZ-KYPMKJFLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039611)

Cellular substructure

Membrane (HMDB: HMDB0039611)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039611)

Source

Exogenous

Food

Food (HMDB: HMDB0039611)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0039611)

Not Available

Nutrient (HMDB: HMDB0039611)

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
Water Solubility	0.0022 g/L	ALOGPS
logP	4.18	ALOGPS
logP	4.85	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	9.28	ChemAxon
pKa (Strongest Basic)	-4.4	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	10	ChemAxon
Refractivity	113.01 m³·mol⁻¹	ChemAxon
Polarizability	42.85 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]+	199.099	30932474
DeepCCS	[M-H]-	196.741	30932474
DeepCCS	[M-2H]-	229.834	30932474
DeepCCS	[M+Na]+	205.192	30932474
AllCCS	[M+H]+	201.3	32859911
AllCCS	[M+H-H2O]+	198.3	32859911
AllCCS	[M+NH4]+	204.1	32859911
AllCCS	[M+Na]+	204.9	32859911
AllCCS	[M-H]-	194.8	32859911
AllCCS	[M+Na-2H]-	195.5	32859911
AllCCS	[M+HCOO]-	196.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Curcumin I	COC1=C(O)C=CC(C\C=C\C(=O)CC(=O)\C=C/CC2=CC(OC)=C(O)C=C2)=C1	6224.9	Standard polar	33892256
Curcumin I	COC1=C(O)C=CC(C\C=C\C(=O)CC(=O)\C=C/CC2=CC(OC)=C(O)C=C2)=C1	3451.9	Standard non polar	33892256
Curcumin I	COC1=C(O)C=CC(C\C=C\C(=O)CC(=O)\C=C/CC2=CC(OC)=C(O)C=C2)=C1	3600.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Curcumin I,1TMS,isomer #1	COC1=CC(C/C=C\C(=O)CC(=O)/C=C/CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	3463.3	Semi standard non polar	33892256
Curcumin I,1TMS,isomer #2	COC1=CC(C/C=C/C(=O)CC(=O)/C=C\CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	3463.3	Semi standard non polar	33892256
Curcumin I,1TMS,isomer #3	COC1=CC(C/C=C\C(=O)C=C(/C=C/CC2=CC=C(O)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	3795.9	Semi standard non polar	33892256
Curcumin I,1TMS,isomer #4	COC1=CC(C/C=C\C(=CC(=O)/C=C/CC2=CC=C(O)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	3795.9	Semi standard non polar	33892256
Curcumin I,2TMS,isomer #1	COC1=CC(C/C=C\C(=O)CC(=O)/C=C/CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C	3420.9	Semi standard non polar	33892256
Curcumin I,2TMS,isomer #2	COC1=CC(C/C=C\C(=CC(=O)/C=C/CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	3735.1	Semi standard non polar	33892256
Curcumin I,2TMS,isomer #3	COC1=CC(C/C=C\C(=O)C=C(/C=C/CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	3736.1	Semi standard non polar	33892256
Curcumin I,2TMS,isomer #4	COC1=CC(C/C=C/C(=CC(=O)/C=C\CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	3735.1	Semi standard non polar	33892256
Curcumin I,2TMS,isomer #5	COC1=CC(C/C=C/C(=O)C=C(/C=C\CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	3736.1	Semi standard non polar	33892256
Curcumin I,3TMS,isomer #1	COC1=CC(C/C=C\C(=CC(=O)/C=C/CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3723.0	Semi standard non polar	33892256
Curcumin I,3TMS,isomer #1	COC1=CC(C/C=C\C(=CC(=O)/C=C/CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3444.5	Standard non polar	33892256
Curcumin I,3TMS,isomer #2	COC1=CC(C/C=C\C(=O)C=C(/C=C/CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3723.0	Semi standard non polar	33892256
Curcumin I,3TMS,isomer #2	COC1=CC(C/C=C\C(=O)C=C(/C=C/CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3444.5	Standard non polar	33892256
Curcumin I,1TBDMS,isomer #1	COC1=CC(C/C=C\C(=O)CC(=O)/C=C/CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	3739.4	Semi standard non polar	33892256
Curcumin I,1TBDMS,isomer #2	COC1=CC(C/C=C/C(=O)CC(=O)/C=C\CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	3739.4	Semi standard non polar	33892256
Curcumin I,1TBDMS,isomer #3	COC1=CC(C/C=C\C(=O)C=C(/C=C/CC2=CC=C(O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	4048.4	Semi standard non polar	33892256
Curcumin I,1TBDMS,isomer #4	COC1=CC(C/C=C\C(=CC(=O)/C=C/CC2=CC=C(O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	4048.4	Semi standard non polar	33892256
Curcumin I,2TBDMS,isomer #1	COC1=CC(C/C=C\C(=O)CC(=O)/C=C/CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C(C)(C)C	3899.8	Semi standard non polar	33892256
Curcumin I,2TBDMS,isomer #2	COC1=CC(C/C=C\C(=CC(=O)/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	4224.3	Semi standard non polar	33892256
Curcumin I,2TBDMS,isomer #3	COC1=CC(C/C=C\C(=O)C=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	4225.3	Semi standard non polar	33892256
Curcumin I,2TBDMS,isomer #4	COC1=CC(C/C=C/C(=CC(=O)/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	4224.3	Semi standard non polar	33892256
Curcumin I,2TBDMS,isomer #5	COC1=CC(C/C=C/C(=O)C=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	4225.3	Semi standard non polar	33892256
Curcumin I,3TBDMS,isomer #1	COC1=CC(C/C=C\C(=CC(=O)/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[Si](C)(C)C(C)(C)C	4375.4	Semi standard non polar	33892256
Curcumin I,3TBDMS,isomer #1	COC1=CC(C/C=C\C(=CC(=O)/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[Si](C)(C)C(C)(C)C	4027.7	Standard non polar	33892256
Curcumin I,3TBDMS,isomer #2	COC1=CC(C/C=C\C(=O)C=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[Si](C)(C)C(C)(C)C	4375.4	Semi standard non polar	33892256
Curcumin I,3TBDMS,isomer #2	COC1=CC(C/C=C\C(=O)C=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[Si](C)(C)C(C)(C)C	4027.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Curcumin I GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-0911000000-fcb12a727db81439736c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Curcumin I GC-MS (2 TMS) - 70eV, Positive	splash10-00fr-3091150000-0d123232831b6a79d9ad	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Curcumin I 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 - Curcumin I 10V, Positive-QTOF	splash10-0002-0319000000-a120992366dd51368788	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curcumin I 20V, Positive-QTOF	splash10-000e-0922000000-4e8c7c9002c5aa53089b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curcumin I 40V, Positive-QTOF	splash10-01p9-3901000000-03173bd51ac6c18c2e95	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curcumin I 10V, Negative-QTOF	splash10-0002-0119000000-1aa0e70245c9f4eba222	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curcumin I 20V, Negative-QTOF	splash10-0002-0539000000-c4a6821c03ee5287d722	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curcumin I 40V, Negative-QTOF	splash10-0k9b-0946000000-97605f75051cddd8230d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curcumin I 10V, Positive-QTOF	splash10-00kb-0019000000-7a9d4e3fceca26bd823d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curcumin I 20V, Positive-QTOF	splash10-06a0-0946000000-d2953ac0a839ccf67efd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curcumin I 40V, Positive-QTOF	splash10-002r-0935000000-8256535d189e3bb5fcf5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curcumin I 10V, Negative-QTOF	splash10-0002-0009000000-61a5923336709bbad954	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curcumin I 20V, Negative-QTOF	splash10-0nml-0229000000-8eb472ebe4deec1a26d2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curcumin I 40V, Negative-QTOF	splash10-00dl-0519000000-ef6128e9c5628e484fe3	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019238

KNApSAcK ID

C00002731

Chemspider ID

30777358

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Curcumin

METLIN ID

Not Available

PubChem Compound

131752691

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Curcumin I (HMDB0039611)

MOL for HMDB0039611 (Curcumin I)

3D MOL for HMDB0039611 (Curcumin I)

3D SDF for HMDB0039611 (Curcumin I)

3D-SDF for HMDB0039611 (Curcumin I)

PDB for HMDB0039611 (Curcumin I)

3D PDB for HMDB0039611 (Curcumin I)

SMILES for HMDB0039611 (Curcumin I)

INCHI for HMDB0039611 (Curcumin I)

Structure for HMDB0039611 (Curcumin I)

3D Structure for HMDB0039611 (Curcumin I)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra