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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:06:55 UTC

Update Date

2022-03-07 02:56:16 UTC

HMDB ID

HMDB0039609

Secondary Accession Numbers

HMDB39609

Metabolite Identification

Common Name

Curcumin III

Description

Curcumin III belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. Curcumin III has been detected, but not quantified in, herbs and spices. This could make curcumin III a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Curcumin III.

Structure

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

HMDB0039609
     RDKit          3D
Curcumin III
 45 46  0  0  0  0  0  0  0  0999 V2000
    0.3359    2.1581   -0.9333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276    1.2142   -0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097    1.1473   -1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601    0.3934   -1.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0426   -0.6072   -0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5102   -0.2912   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8469    0.5264    0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1724    0.8102    1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1707    0.2672    0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5341    0.5197    0.5757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7854   -0.5543   -0.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4642   -0.8405   -0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1517    0.5146    0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2849   -0.8734    0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4487   -1.7831    1.0746 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4671   -1.3303   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3392   -0.5772   -0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543   -1.1910   -1.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7581   -0.5132   -0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791    0.6242   -1.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3755    1.2366   -0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0107    0.7873    0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    1.4651    0.8442 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4739   -0.3371    0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3767   -0.9618    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5743    1.8437   -2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854    0.5002   -2.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0575   -1.6462   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5785   -0.5316    0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0660    0.9695    1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4488    1.4496    1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0157   -0.1183    1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5783   -0.9884   -1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1839   -1.4885   -1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354    0.6484    1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388    1.1112    1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6874   -2.4150   -0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534    0.4909   -0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6091   -2.2584   -1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634   -1.0600   -2.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8080    1.0026   -2.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7968    2.1159   -1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0235    1.1634    0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9195   -0.7379    1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9776   -1.8546    0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  9 10  1  0
  9 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 12  6  1  0
 25 19  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  7 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 20 41  1  0
 21 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
M  END


  Mrv0541 05061311162D          

 25 26  0  0  0  0            999 V2000
   -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
   -5.0013    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
    0.7145    1.2375    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
   -5.0013    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
    1.4289    0.8250    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    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
   -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    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
   -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
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  2  0  0  0  0
  6  2  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 16  3  1  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17  4  1  0  0  0  0
 17  9  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 19 14  1  0  0  0  0
 20  5  1  0  0  0  0
 20 15  1  0  0  0  0
 21  6  1  0  0  0  0
 21 15  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  2  0  0  0  0
 25 21  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039609

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(C\C=C\C(=O)CC(=O)\C=C/CC2=CC=C(O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O4/c22-18-11-7-16(8-12-18)3-1-5-20(24)15-21(25)6-2-4-17-9-13-19(23)14-10-17/h1-2,5-14,22-23H,3-4,15H2/b5-1-,6-2+

> <INCHI_KEY>
YIKBSQXTKGFYHB-SOSXVSKCSA-N

> <FORMULA>
C21H20O4

> <MOLECULAR_WEIGHT>
336.3811

> <EXACT_MASS>
336.136159128

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.895745275445336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
5.163604412333333

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.511347437573953

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.034005950767206

> <JCHEM_PKA_STRONGEST_BASIC>
-4.744174782492015

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
100.08619999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.51e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039609
     RDKit          3D
Curcumin III
 45 46  0  0  0  0  0  0  0  0999 V2000
    0.3359    2.1581   -0.9333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276    1.2142   -0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097    1.1473   -1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601    0.3934   -1.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0426   -0.6072   -0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5102   -0.2912   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8469    0.5264    0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1724    0.8102    1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1707    0.2672    0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5341    0.5197    0.5757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7854   -0.5543   -0.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4642   -0.8405   -0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1517    0.5146    0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2849   -0.8734    0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4487   -1.7831    1.0746 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4671   -1.3303   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3392   -0.5772   -0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543   -1.1910   -1.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7581   -0.5132   -0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791    0.6242   -1.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3755    1.2366   -0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0107    0.7873    0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    1.4651    0.8442 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4739   -0.3371    0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3767   -0.9618    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5743    1.8437   -2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854    0.5002   -2.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0575   -1.6462   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5785   -0.5316    0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0660    0.9695    1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4488    1.4496    1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0157   -0.1183    1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5783   -0.9884   -1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1839   -1.4885   -1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354    0.6484    1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388    1.1112    1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6874   -2.4150   -0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534    0.4909   -0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6091   -2.2584   -1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634   -1.0600   -2.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8080    1.0026   -2.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7968    2.1159   -1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0235    1.1634    0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9195   -0.7379    1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9776   -1.8546    0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  9 10  1  0
  9 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 12  6  1  0
 25 19  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  7 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 20 41  1  0
 21 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  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      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   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      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   1.540   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   9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -8.002  10.780   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+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
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1   16                                                       
CONECT    4    2   17                                                       
CONECT    5    1   20                                                       
CONECT    6    2   21                                                       
CONECT    7   11   16                                                       
CONECT    8   12   16                                                       
CONECT    9   13   17                                                       
CONECT   10   14   17                                                       
CONECT   11    7   18                                                       
CONECT   12    8   18                                                       
CONECT   13    9   19                                                       
CONECT   14   10   19                                                       
CONECT   15   20   21                                                       
CONECT   16    3    7    8                                                  
CONECT   17    4    9   10                                                  
CONECT   18   11   12   22                                                  
CONECT   19   13   14   23                                                  
CONECT   20    5   15   24                                                  
CONECT   21    6   15   25                                                  
CONECT   22   18                                                            
CONECT   23   19                                                            
CONECT   24   20                                                            
CONECT   25   21                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0039609
HETATM    1  O1  UNL     1       0.336   2.158  -0.933  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.528   1.214  -0.588  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.610   1.147  -1.520  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.660   0.393  -1.498  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.043  -0.607  -0.499  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.510  -0.291  -0.172  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.847   0.526   0.872  1.00  0.00           C  
HETATM    8  C7  UNL     1      -6.172   0.810   1.142  1.00  0.00           C  
HETATM    9  C8  UNL     1      -7.171   0.267   0.352  1.00  0.00           C  
HETATM   10  O2  UNL     1      -8.534   0.520   0.576  1.00  0.00           O  
HETATM   11  C9  UNL     1      -6.785  -0.554  -0.694  1.00  0.00           C  
HETATM   12  C10 UNL     1      -5.464  -0.841  -0.965  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.152   0.515   0.611  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.285  -0.873   0.529  1.00  0.00           C  
HETATM   15  O3  UNL     1      -0.449  -1.783   1.075  1.00  0.00           O  
HETATM   16  C13 UNL     1       1.467  -1.330  -0.108  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.339  -0.577  -0.709  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.554  -1.191  -1.349  1.00  0.00           C  
HETATM   19  C16 UNL     1       4.758  -0.513  -0.749  1.00  0.00           C  
HETATM   20  C17 UNL     1       5.279   0.624  -1.366  1.00  0.00           C  
HETATM   21  C18 UNL     1       6.376   1.237  -0.811  1.00  0.00           C  
HETATM   22  C19 UNL     1       7.011   0.787   0.348  1.00  0.00           C  
HETATM   23  O4  UNL     1       8.115   1.465   0.844  1.00  0.00           O  
HETATM   24  C20 UNL     1       6.474  -0.337   0.933  1.00  0.00           C  
HETATM   25  C21 UNL     1       5.377  -0.962   0.390  1.00  0.00           C  
HETATM   26  H1  UNL     1      -1.574   1.844  -2.424  1.00  0.00           H  
HETATM   27  H2  UNL     1      -3.385   0.500  -2.346  1.00  0.00           H  
HETATM   28  H3  UNL     1      -3.058  -1.646  -0.899  1.00  0.00           H  
HETATM   29  H4  UNL     1      -2.578  -0.532   0.481  1.00  0.00           H  
HETATM   30  H5  UNL     1      -4.066   0.969   1.513  1.00  0.00           H  
HETATM   31  H6  UNL     1      -6.449   1.450   1.961  1.00  0.00           H  
HETATM   32  H7  UNL     1      -9.016  -0.118   1.197  1.00  0.00           H  
HETATM   33  H8  UNL     1      -7.578  -0.988  -1.325  1.00  0.00           H  
HETATM   34  H9  UNL     1      -5.184  -1.489  -1.795  1.00  0.00           H  
HETATM   35  H10 UNL     1      -0.935   0.648   1.408  1.00  0.00           H  
HETATM   36  H11 UNL     1       0.739   1.111   1.070  1.00  0.00           H  
HETATM   37  H12 UNL     1       1.687  -2.415  -0.107  1.00  0.00           H  
HETATM   38  H13 UNL     1       2.253   0.491  -0.768  1.00  0.00           H  
HETATM   39  H14 UNL     1       3.609  -2.258  -1.068  1.00  0.00           H  
HETATM   40  H15 UNL     1       3.563  -1.060  -2.443  1.00  0.00           H  
HETATM   41  H16 UNL     1       4.808   1.003  -2.270  1.00  0.00           H  
HETATM   42  H17 UNL     1       6.797   2.116  -1.270  1.00  0.00           H  
HETATM   43  H18 UNL     1       9.023   1.163   0.500  1.00  0.00           H  
HETATM   44  H19 UNL     1       6.920  -0.738   1.832  1.00  0.00           H  
HETATM   45  H20 UNL     1       4.978  -1.855   0.883  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4    4   26
CONECT    4    5   27
CONECT    5    6   28   29
CONECT    6    7    7   12
CONECT    7    8   30
CONECT    8    9    9   31
CONECT    9   10   11
CONECT   10   32
CONECT   11   12   12   33
CONECT   12   34
CONECT   13   14   35   36
CONECT   14   15   15   16
CONECT   16   17   17   37
CONECT   17   18   38
CONECT   18   19   39   40
CONECT   19   20   20   25
CONECT   20   21   41
CONECT   21   22   22   42
CONECT   22   23   24
CONECT   23   43
CONECT   24   25   25   44
CONECT   25   45
END

HMDB0039609
     RDKit          3D
Curcumin III
 45 46  0  0  0  0  0  0  0  0999 V2000
    0.3359    2.1581   -0.9333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276    1.2142   -0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097    1.1473   -1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601    0.3934   -1.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0426   -0.6072   -0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5102   -0.2912   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8469    0.5264    0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1724    0.8102    1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1707    0.2672    0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5341    0.5197    0.5757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7854   -0.5543   -0.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4642   -0.8405   -0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1517    0.5146    0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2849   -0.8734    0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4487   -1.7831    1.0746 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4671   -1.3303   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3392   -0.5772   -0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543   -1.1910   -1.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7581   -0.5132   -0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791    0.6242   -1.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3755    1.2366   -0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0107    0.7873    0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    1.4651    0.8442 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4739   -0.3371    0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3767   -0.9618    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5743    1.8437   -2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854    0.5002   -2.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0575   -1.6462   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5785   -0.5316    0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0660    0.9695    1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4488    1.4496    1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0157   -0.1183    1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5783   -0.9884   -1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1839   -1.4885   -1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354    0.6484    1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388    1.1112    1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6874   -2.4150   -0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534    0.4909   -0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6091   -2.2584   -1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634   -1.0600   -2.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8080    1.0026   -2.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7968    2.1159   -1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0235    1.1634    0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9195   -0.7379    1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9776   -1.8546    0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  9 10  1  0
  9 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 12  6  1  0
 25 19  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  7 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 20 41  1  0
 21 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,9-Bis(4-hydroxyphenyl)-2,7-nonadiene-4,6-dione	HMDB
1,9-Bis(4-hydroxyphenyl)-2,7-nonadiene-4,6-dione, 9ci	HMDB

Chemical Formula

C₂₁H₂₀O₄

Average Molecular Weight

336.3811

Monoisotopic Molecular Weight

336.136159128

IUPAC Name

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

Traditional Name

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

CAS Registry Number

91884-88-7

SMILES

OC1=CC=C(C\C=C\C(=O)CC(=O)\C=C/CC2=CC=C(O)C=C2)C=C1

InChI Identifier

InChI=1S/C21H20O4/c22-18-11-7-16(8-12-18)3-1-5-20(24)15-21(25)6-2-4-17-9-13-19(23)14-10-17/h1-2,5-14,22-23H,3-4,15H2/b5-1-,6-2+

InChI Key

YIKBSQXTKGFYHB-SOSXVSKCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-2-unsubstituted benzenoids

Direct Parent

1-hydroxy-2-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-2-unsubstituted benzenoid
1,3-diketone
1,3-dicarbonyl compound
Monocyclic benzene moiety
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039609)

Cellular substructure

Membrane (HMDB: HMDB0039609)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039609)

Source

Exogenous

Food

Food (HMDB: HMDB0039609)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0039609)

Not Available

Nutrient (HMDB: HMDB0039609)

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	0.0045 g/L	ALOGPS
logP	4.25	ALOGPS
logP	5.16	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	9.03	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	100.09 m³·mol⁻¹	ChemAxon
Polarizability	36.9 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	186.287	30932474
DeepCCS	[M-H]-	183.929	30932474
DeepCCS	[M-2H]-	217.85	30932474
DeepCCS	[M+Na]+	193.109	30932474
AllCCS	[M+H]+	186.3	32859911
AllCCS	[M+H-H2O]+	182.8	32859911
AllCCS	[M+NH4]+	189.4	32859911
AllCCS	[M+Na]+	190.3	32859911
AllCCS	[M-H]-	180.8	32859911
AllCCS	[M+Na-2H]-	181.0	32859911
AllCCS	[M+HCOO]-	181.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Curcumin III	OC1=CC=C(C\C=C\C(=O)CC(=O)\C=C/CC2=CC=C(O)C=C2)C=C1	5439.7	Standard polar	33892256
Curcumin III	OC1=CC=C(C\C=C\C(=O)CC(=O)\C=C/CC2=CC=C(O)C=C2)C=C1	2998.8	Standard non polar	33892256
Curcumin III	OC1=CC=C(C\C=C\C(=O)CC(=O)\C=C/CC2=CC=C(O)C=C2)C=C1	3426.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Curcumin III,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C/C=C/C(=O)CC(=O)/C=C\CC2=CC=C(O)C=C2)C=C1	3200.3	Semi standard non polar	33892256
Curcumin III,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C/C=C\C(=O)CC(=O)/C=C/CC2=CC=C(O)C=C2)C=C1	3200.3	Semi standard non polar	33892256
Curcumin III,1TMS,isomer #3	C[Si](C)(C)OC(=CC(=O)/C=C\CC1=CC=C(O)C=C1)/C=C/CC1=CC=C(O)C=C1	3547.7	Semi standard non polar	33892256
Curcumin III,1TMS,isomer #4	C[Si](C)(C)OC(=CC(=O)/C=C/CC1=CC=C(O)C=C1)/C=C\CC1=CC=C(O)C=C1	3547.7	Semi standard non polar	33892256
Curcumin III,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C/C=C\C(=O)CC(=O)/C=C/CC2=CC=C(O[Si](C)(C)C)C=C2)C=C1	3211.6	Semi standard non polar	33892256
Curcumin III,2TMS,isomer #2	C[Si](C)(C)OC(=CC(=O)/C=C\CC1=CC=C(O)C=C1)/C=C/CC1=CC=C(O[Si](C)(C)C)C=C1	3514.3	Semi standard non polar	33892256
Curcumin III,2TMS,isomer #3	C[Si](C)(C)OC(=CC(=O)/C=C/CC1=CC=C(O[Si](C)(C)C)C=C1)/C=C\CC1=CC=C(O)C=C1	3512.7	Semi standard non polar	33892256
Curcumin III,2TMS,isomer #4	C[Si](C)(C)OC(=CC(=O)/C=C/CC1=CC=C(O)C=C1)/C=C\CC1=CC=C(O[Si](C)(C)C)C=C1	3514.3	Semi standard non polar	33892256
Curcumin III,2TMS,isomer #5	C[Si](C)(C)OC(=CC(=O)/C=C\CC1=CC=C(O[Si](C)(C)C)C=C1)/C=C/CC1=CC=C(O)C=C1	3512.7	Semi standard non polar	33892256
Curcumin III,3TMS,isomer #1	C[Si](C)(C)OC(=CC(=O)/C=C/CC1=CC=C(O[Si](C)(C)C)C=C1)/C=C\CC1=CC=C(O[Si](C)(C)C)C=C1	3457.6	Semi standard non polar	33892256
Curcumin III,3TMS,isomer #1	C[Si](C)(C)OC(=CC(=O)/C=C/CC1=CC=C(O[Si](C)(C)C)C=C1)/C=C\CC1=CC=C(O[Si](C)(C)C)C=C1	3105.4	Standard non polar	33892256
Curcumin III,3TMS,isomer #2	C[Si](C)(C)OC(=CC(=O)/C=C\CC1=CC=C(O[Si](C)(C)C)C=C1)/C=C/CC1=CC=C(O[Si](C)(C)C)C=C1	3457.6	Semi standard non polar	33892256
Curcumin III,3TMS,isomer #2	C[Si](C)(C)OC(=CC(=O)/C=C\CC1=CC=C(O[Si](C)(C)C)C=C1)/C=C/CC1=CC=C(O[Si](C)(C)C)C=C1	3105.4	Standard non polar	33892256
Curcumin III,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C/C=C/C(=O)CC(=O)/C=C\CC2=CC=C(O)C=C2)C=C1	3446.0	Semi standard non polar	33892256
Curcumin III,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C/C=C\C(=O)CC(=O)/C=C/CC2=CC=C(O)C=C2)C=C1	3446.0	Semi standard non polar	33892256
Curcumin III,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=CC(=O)/C=C\CC1=CC=C(O)C=C1)/C=C/CC1=CC=C(O)C=C1	3781.2	Semi standard non polar	33892256
Curcumin III,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=CC(=O)/C=C/CC1=CC=C(O)C=C1)/C=C\CC1=CC=C(O)C=C1	3781.2	Semi standard non polar	33892256
Curcumin III,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C/C=C\C(=O)CC(=O)/C=C/CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C=C1	3693.0	Semi standard non polar	33892256
Curcumin III,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=CC(=O)/C=C\CC1=CC=C(O)C=C1)/C=C/CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	4001.0	Semi standard non polar	33892256
Curcumin III,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=CC(=O)/C=C/CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)/C=C\CC1=CC=C(O)C=C1	4000.9	Semi standard non polar	33892256
Curcumin III,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=CC(=O)/C=C/CC1=CC=C(O)C=C1)/C=C\CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	4001.0	Semi standard non polar	33892256
Curcumin III,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=CC(=O)/C=C\CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)/C=C/CC1=CC=C(O)C=C1	4000.9	Semi standard non polar	33892256
Curcumin III,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=CC(=O)/C=C/CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)/C=C\CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	4187.8	Semi standard non polar	33892256
Curcumin III,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=CC(=O)/C=C/CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)/C=C\CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3743.9	Standard non polar	33892256
Curcumin III,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=CC(=O)/C=C\CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)/C=C/CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	4187.8	Semi standard non polar	33892256
Curcumin III,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=CC(=O)/C=C\CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)/C=C/CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3743.9	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 III GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-0901000000-46afbb229a074ec5480f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Curcumin III GC-MS (2 TMS) - 70eV, Positive	splash10-0089-3390500000-b9fd817199630f03e159	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Curcumin III 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 III 10V, Positive-QTOF	splash10-000i-0319000000-fa3ff2d8965c2554fd14	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curcumin III 20V, Positive-QTOF	splash10-0909-0912000000-97a08a3366fbb5720301	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curcumin III 40V, Positive-QTOF	splash10-0api-2900000000-49fe63e61a49398c75e8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curcumin III 10V, Negative-QTOF	splash10-000i-0109000000-9edc4c9d1f96d4382b0b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curcumin III 20V, Negative-QTOF	splash10-000i-0928000000-65713e2ca17a9fde241a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curcumin III 40V, Negative-QTOF	splash10-0563-2911000000-0ccc007e0933488fc907	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curcumin III 10V, Positive-QTOF	splash10-000i-0129000000-d9e24632593fba2e18d6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curcumin III 20V, Positive-QTOF	splash10-0bt9-1943000000-f4a370b14434f13be2c3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curcumin III 40V, Positive-QTOF	splash10-0awc-2921000000-c21e850d79e4a616b524	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curcumin III 10V, Negative-QTOF	splash10-000i-0009000000-2f5e067d4a65f7719174	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curcumin III 20V, Negative-QTOF	splash10-001i-0944000000-e5fe876c428e80b6a120	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curcumin III 40V, Negative-QTOF	splash10-0api-2940000000-2b54f400d24a221ead31	2021-09-23	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

FDB019236

KNApSAcK ID

Not Available

Chemspider ID

30777356

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Bisdemethoxycurcumin

METLIN ID

Not Available

PubChem Compound

131752689

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 III (HMDB0039609)

MOL for HMDB0039609 (Curcumin III)

3D MOL for HMDB0039609 (Curcumin III)

3D SDF for HMDB0039609 (Curcumin III)

3D-SDF for HMDB0039609 (Curcumin III)

PDB for HMDB0039609 (Curcumin III)

3D PDB for HMDB0039609 (Curcumin III)

SMILES for HMDB0039609 (Curcumin III)

INCHI for HMDB0039609 (Curcumin III)

Structure for HMDB0039609 (Curcumin III)

3D Structure for HMDB0039609 (Curcumin III)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra