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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:53:39 UTC

Update Date

2022-03-07 02:53:35 UTC

HMDB ID

HMDB0033086

Secondary Accession Numbers

HMDB33086

Metabolite Identification

Common Name

Cyclocurcumin

Description

Cyclocurcumin belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain. Cyclocurcumin is found, on average, in the highest concentration within turmerics (Curcuma longa). Cyclocurcumin has also been detected, but not quantified in, herbs and spices. This could make cyclocurcumin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Cyclocurcumin.

Structure

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


  Mrv0541 05061306542D          

 27 29  0  0  0  0            999 V2000
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    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
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    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
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    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
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    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
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13  9  2  0  0  0  0
 14  5  1  0  0  0  0
 14 10  2  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16  6  1  0  0  0  0
 16 11  2  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19 12  1  0  0  0  0
 19 14  1  0  0  0  0
 20  9  1  0  0  0  0
 20 17  2  0  0  0  0
 21 10  1  0  0  0  0
 21 18  2  0  0  0  0
 22 15  2  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25  1  1  0  0  0  0
 25 20  1  0  0  0  0
 26  2  1  0  0  0  0
 26 21  1  0  0  0  0
 27 16  1  0  0  0  0
 27 19  1  0  0  0  0
M  END

HMDB0033086
     RDKit          3D
Cyclocurcumin
 47 49  0  0  0  0  0  0  0  0999 V2000
   -3.6873   -0.0642   -4.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7838    0.2755   -3.5803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6510    0.5071   -2.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908    0.3940   -1.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2413    0.6221   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414    0.5203    0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924    0.7180    1.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3322    0.5887    2.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792    0.8088    3.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1282    0.7028    4.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640    1.0506    5.2771 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2330    0.1480    3.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0392    0.6701    1.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1211    0.2240    0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1114    1.1224    0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1643    0.7941   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2390   -0.4795   -0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2858   -0.8387   -1.5422 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2459   -1.3749   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200   -2.6579   -0.8947 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3468   -3.6234   -0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1995   -1.0492    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7666    0.2576    1.4081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3480    0.9491    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6254    1.0614   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7590    0.8341   -1.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0114    0.9333   -2.0894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8731    0.6444   -4.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0153   -0.0224   -5.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3335   -1.0824   -4.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5017    0.1397   -2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0457    0.2545   -0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5119    0.9808    2.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    1.0742    4.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533   -0.9619    3.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239    0.3822    3.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0200    1.7779    1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    2.1412    1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9416    1.5093   -0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0093   -0.1860   -1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168   -3.3210   -1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208   -3.6917    0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6971   -4.6299   -0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094   -1.7381    0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3218    1.1428    1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4871    1.3219    0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8383    1.1704   -1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 13 23  1  0
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  3  1  0
 23  8  1  0
 22 14  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
  9 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 18 40  1  0
 21 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 24 45  1  0
 25 46  1  0
 27 47  1  0
M  END


  Mrv0541 05061306542D          

 27 29  0  0  0  0            999 V2000
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    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
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    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
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    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
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    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
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13  9  2  0  0  0  0
 14  5  1  0  0  0  0
 14 10  2  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16  6  1  0  0  0  0
 16 11  2  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19 12  1  0  0  0  0
 19 14  1  0  0  0  0
 20  9  1  0  0  0  0
 20 17  2  0  0  0  0
 21 10  1  0  0  0  0
 21 18  2  0  0  0  0
 22 15  2  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25  1  1  0  0  0  0
 25 20  1  0  0  0  0
 26  2  1  0  0  0  0
 26 21  1  0  0  0  0
 27 16  1  0  0  0  0
 27 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033086

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(\C=C\C2=CC(=O)CC(O2)C2=CC(OC)=C(O)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O6/c1-25-20-9-13(4-7-17(20)23)3-6-16-11-15(22)12-19(27-16)14-5-8-18(24)21(10-14)26-2/h3-11,19,23-24H,12H2,1-2H3/b6-3+

> <INCHI_KEY>
IZLBLUIBVMGMIY-ZZXKWVIFSA-N

> <FORMULA>
C21H20O6

> <MOLECULAR_WEIGHT>
368.3799

> <EXACT_MASS>
368.125988372

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.022760881623576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-hydroxy-3-methoxyphenyl)-6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,4-dihydro-2H-pyran-4-one

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
3.235016718

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.061820251785198

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.379556864345227

> <JCHEM_PKA_STRONGEST_BASIC>
-4.388087318379951

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
102.88439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-hydroxy-3-methoxyphenyl)-6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2,3-dihydropyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033086
     RDKit          3D
Cyclocurcumin
 47 49  0  0  0  0  0  0  0  0999 V2000
   -3.6873   -0.0642   -4.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7838    0.2755   -3.5803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6510    0.5071   -2.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908    0.3940   -1.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2413    0.6221   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414    0.5203    0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924    0.7180    1.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3322    0.5887    2.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792    0.8088    3.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1282    0.7028    4.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640    1.0506    5.2771 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2330    0.1480    3.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0392    0.6701    1.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1211    0.2240    0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1114    1.1224    0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1643    0.7941   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2390   -0.4795   -0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2858   -0.8387   -1.5422 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2459   -1.3749   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200   -2.6579   -0.8947 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3468   -3.6234   -0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1995   -1.0492    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7666    0.2576    1.4081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3480    0.9491    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6254    1.0614   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7590    0.8341   -1.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0114    0.9333   -2.0894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8731    0.6444   -4.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0153   -0.0224   -5.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3335   -1.0824   -4.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5017    0.1397   -2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0457    0.2545   -0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5119    0.9808    2.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    1.0742    4.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533   -0.9619    3.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239    0.3822    3.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0200    1.7779    1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    2.1412    1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9416    1.5093   -0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0093   -0.1860   -1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168   -3.3210   -1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208   -3.6917    0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6971   -4.6299   -0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094   -1.7381    0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3218    1.1428    1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4871    1.3219    0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8383    1.1704   -1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 13 23  1  0
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  3  1  0
 23  8  1  0
 22 14  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
  9 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 18 40  1  0
 21 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 24 45  1  0
 25 46  1  0
 27 47  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      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1   25                                                            
CONECT    2   26                                                            
CONECT    3    6   13                                                       
CONECT    4    7   13                                                       
CONECT    5    8   14                                                       
CONECT    6    3   16                                                       
CONECT    7    4   17                                                       
CONECT    8    5   18                                                       
CONECT    9   13   20                                                       
CONECT   10   14   21                                                       
CONECT   11   15   16                                                       
CONECT   12   15   19                                                       
CONECT   13    3    4    9                                                  
CONECT   14    5   10   19                                                  
CONECT   15   11   12   22                                                  
CONECT   16    6   11   27                                                  
CONECT   17    7   20   23                                                  
CONECT   18    8   21   24                                                  
CONECT   19   12   14   27                                                  
CONECT   20    9   17   25                                                  
CONECT   21   10   18   26                                                  
CONECT   22   15                                                            
CONECT   23   17                                                            
CONECT   24   18                                                            
CONECT   25    1   20                                                       
CONECT   26    2   21                                                       
CONECT   27   16   19                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0033086
HETATM    1  C1  UNL     1      -3.687  -0.064  -4.402  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.784   0.275  -3.580  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.651   0.507  -2.218  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.391   0.394  -1.674  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.241   0.622  -0.316  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.941   0.520   0.330  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.692   0.718   1.607  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.332   0.589   2.162  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.179   0.809   3.470  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.128   0.703   4.101  1.00  0.00           C  
HETATM   11  O2  UNL     1       1.364   1.051   5.277  1.00  0.00           O  
HETATM   12  C10 UNL     1       2.233   0.148   3.286  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.039   0.670   1.870  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.121   0.224   0.977  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.111   1.122   0.644  1.00  0.00           C  
HETATM   16  C14 UNL     1       5.164   0.794  -0.185  1.00  0.00           C  
HETATM   17  C15 UNL     1       5.239  -0.480  -0.706  1.00  0.00           C  
HETATM   18  O3  UNL     1       6.286  -0.839  -1.542  1.00  0.00           O  
HETATM   19  C16 UNL     1       4.246  -1.375  -0.370  1.00  0.00           C  
HETATM   20  O4  UNL     1       4.320  -2.658  -0.895  1.00  0.00           O  
HETATM   21  C17 UNL     1       3.347  -3.623  -0.599  1.00  0.00           C  
HETATM   22  C18 UNL     1       3.200  -1.049   0.453  1.00  0.00           C  
HETATM   23  O5  UNL     1       0.767   0.258   1.408  1.00  0.00           O  
HETATM   24  C19 UNL     1      -4.348   0.949   0.426  1.00  0.00           C  
HETATM   25  C20 UNL     1      -5.625   1.061  -0.138  1.00  0.00           C  
HETATM   26  C21 UNL     1      -5.759   0.834  -1.478  1.00  0.00           C  
HETATM   27  O6  UNL     1      -7.011   0.933  -2.089  1.00  0.00           O  
HETATM   28  H1  UNL     1      -2.873   0.644  -4.172  1.00  0.00           H  
HETATM   29  H2  UNL     1      -4.015  -0.022  -5.458  1.00  0.00           H  
HETATM   30  H3  UNL     1      -3.334  -1.082  -4.114  1.00  0.00           H  
HETATM   31  H4  UNL     1      -2.502   0.140  -2.224  1.00  0.00           H  
HETATM   32  H5  UNL     1      -1.046   0.254  -0.264  1.00  0.00           H  
HETATM   33  H6  UNL     1      -2.512   0.981   2.255  1.00  0.00           H  
HETATM   34  H7  UNL     1      -1.042   1.074   4.091  1.00  0.00           H  
HETATM   35  H8  UNL     1       2.053  -0.962   3.222  1.00  0.00           H  
HETATM   36  H9  UNL     1       3.224   0.382   3.684  1.00  0.00           H  
HETATM   37  H10 UNL     1       2.020   1.778   1.897  1.00  0.00           H  
HETATM   38  H11 UNL     1       4.057   2.141   1.057  1.00  0.00           H  
HETATM   39  H12 UNL     1       5.942   1.509  -0.442  1.00  0.00           H  
HETATM   40  H13 UNL     1       7.009  -0.186  -1.787  1.00  0.00           H  
HETATM   41  H14 UNL     1       2.417  -3.321  -1.126  1.00  0.00           H  
HETATM   42  H15 UNL     1       3.221  -3.692   0.493  1.00  0.00           H  
HETATM   43  H16 UNL     1       3.697  -4.630  -0.931  1.00  0.00           H  
HETATM   44  H17 UNL     1       2.409  -1.738   0.729  1.00  0.00           H  
HETATM   45  H18 UNL     1      -4.322   1.143   1.489  1.00  0.00           H  
HETATM   46  H19 UNL     1      -6.487   1.322   0.470  1.00  0.00           H  
HETATM   47  H20 UNL     1      -7.838   1.170  -1.574  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   23
CONECT    9   10   34
CONECT   10   11   11   12
CONECT   12   13   35   36
CONECT   13   14   23   37
CONECT   14   15   15   22
CONECT   15   16   38
CONECT   16   17   17   39
CONECT   17   18   19
CONECT   18   40
CONECT   19   20   22   22
CONECT   20   21
CONECT   21   41   42   43
CONECT   22   44
CONECT   24   25   45
CONECT   25   26   26   46
CONECT   26   27
CONECT   27   47
END

HMDB0033086
     RDKit          3D
Cyclocurcumin
 47 49  0  0  0  0  0  0  0  0999 V2000
   -3.6873   -0.0642   -4.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7838    0.2755   -3.5803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6510    0.5071   -2.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908    0.3940   -1.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2413    0.6221   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414    0.5203    0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924    0.7180    1.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3322    0.5887    2.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792    0.8088    3.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1282    0.7028    4.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640    1.0506    5.2771 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2330    0.1480    3.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0392    0.6701    1.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1211    0.2240    0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1114    1.1224    0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1643    0.7941   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2390   -0.4795   -0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2858   -0.8387   -1.5422 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2459   -1.3749   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200   -2.6579   -0.8947 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3468   -3.6234   -0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1995   -1.0492    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7666    0.2576    1.4081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3480    0.9491    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6254    1.0614   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7590    0.8341   -1.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0114    0.9333   -2.0894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8731    0.6444   -4.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0153   -0.0224   -5.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3335   -1.0824   -4.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5017    0.1397   -2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0457    0.2545   -0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5119    0.9808    2.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    1.0742    4.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533   -0.9619    3.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239    0.3822    3.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0200    1.7779    1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    2.1412    1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9416    1.5093   -0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0093   -0.1860   -1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168   -3.3210   -1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208   -3.6917    0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6971   -4.6299   -0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094   -1.7381    0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3218    1.1428    1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4871    1.3219    0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8383    1.1704   -1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 13 23  1  0
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  3  1  0
 23  8  1  0
 22 14  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
  9 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 18 40  1  0
 21 41  1  0
 21 42  1  0
 21 43  1  0
 22 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

368.3799

Monoisotopic Molecular Weight

368.125988372

IUPAC Name

2-(4-hydroxy-3-methoxyphenyl)-6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,4-dihydro-2H-pyran-4-one

Traditional Name

2-(4-hydroxy-3-methoxyphenyl)-6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2,3-dihydropyran-4-one

CAS Registry Number

153127-42-5

SMILES

COC1=C(O)C=CC(\C=C\C2=CC(=O)CC(O2)C2=CC(OC)=C(O)C=C2)=C1

InChI Identifier

InChI=1S/C21H20O6/c1-25-20-9-13(4-7-17(20)23)3-6-16-11-15(22)12-19(27-16)14-5-8-18(24)21(10-14)26-2/h3-11,19,23-24H,12H2,1-2H3/b6-3+

InChI Key

IZLBLUIBVMGMIY-ZZXKWVIFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Linear diarylheptanoids

Alternative Parents

Substituents

Linear 1,7-diphenylheptane skeleton
Methoxyphenol
Phenoxy compound
Anisole
Phenol ether
Styrene
Methoxybenzene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Dihydropyranone
Phenol
Monocyclic benzene moiety
Benzenoid
Vinylogous ester
Ketone
Cyclic ketone
Oxacycle
Ether
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0033086)
Cell membrane (HMDB: HMDB0033086)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033086)

Source

Exogenous

Exogenous (HMDB: HMDB0033086)

Food

Food (HMDB: HMDB0033086)

Herb and spice

Spice

Turmeric (FooDB: FOOD00068)

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0033086)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033086)

Industrial application

Agriculture

Pesticide

Nematicide (HMDB: HMDB0033086)

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	51.35 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0072 g/L	ALOGPS
logP	3.11	ALOGPS
logP	3.24	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	9.38	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	102.88 m³·mol⁻¹	ChemAxon
Polarizability	39.02 Å³	ChemAxon
Number of Rings	3	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]+	193.384	30932474
DeepCCS	[M-H]-	191.026	30932474
DeepCCS	[M-2H]-	224.546	30932474
DeepCCS	[M+Na]+	199.775	30932474
AllCCS	[M+H]+	192.0	32859911
AllCCS	[M+H-H2O]+	188.8	32859911
AllCCS	[M+NH4]+	195.0	32859911
AllCCS	[M+Na]+	195.9	32859911
AllCCS	[M-H]-	190.1	32859911
AllCCS	[M+Na-2H]-	190.3	32859911
AllCCS	[M+HCOO]-	190.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyclocurcumin	COC1=C(O)C=CC(\C=C\C2=CC(=O)CC(O2)C2=CC(OC)=C(O)C=C2)=C1	5669.8	Standard polar	33892256
Cyclocurcumin	COC1=C(O)C=CC(\C=C\C2=CC(=O)CC(O2)C2=CC(OC)=C(O)C=C2)=C1	3385.1	Standard non polar	33892256
Cyclocurcumin	COC1=C(O)C=CC(\C=C\C2=CC(=O)CC(O2)C2=CC(OC)=C(O)C=C2)=C1	3714.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cyclocurcumin,1TMS,isomer #1	COC1=CC(C2CC(=O)C=C(/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)O2)=CC=C1O	3617.6	Semi standard non polar	33892256
Cyclocurcumin,1TMS,isomer #2	COC1=CC(/C=C/C2=CC(=O)CC(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)O2)=CC=C1O	3622.0	Semi standard non polar	33892256
Cyclocurcumin,1TMS,isomer #3	COC1=CC(/C=C/C2=CC(O[Si](C)(C)C)=CC(C3=CC=C(O)C(OC)=C3)O2)=CC=C1O	3618.9	Semi standard non polar	33892256
Cyclocurcumin,2TMS,isomer #1	COC1=CC(/C=C/C2=CC(=O)CC(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)O2)=CC=C1O[Si](C)(C)C	3609.7	Semi standard non polar	33892256
Cyclocurcumin,2TMS,isomer #2	COC1=CC(C2C=C(O[Si](C)(C)C)C=C(/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)O2)=CC=C1O	3607.5	Semi standard non polar	33892256
Cyclocurcumin,2TMS,isomer #3	COC1=CC(/C=C/C2=CC(O[Si](C)(C)C)=CC(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)O2)=CC=C1O	3588.7	Semi standard non polar	33892256
Cyclocurcumin,3TMS,isomer #1	COC1=CC(/C=C/C2=CC(O[Si](C)(C)C)=CC(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)O2)=CC=C1O[Si](C)(C)C	3603.4	Semi standard non polar	33892256
Cyclocurcumin,3TMS,isomer #1	COC1=CC(/C=C/C2=CC(O[Si](C)(C)C)=CC(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)O2)=CC=C1O[Si](C)(C)C	3431.6	Standard non polar	33892256
Cyclocurcumin,1TBDMS,isomer #1	COC1=CC(C2CC(=O)C=C(/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)O2)=CC=C1O	3893.5	Semi standard non polar	33892256
Cyclocurcumin,1TBDMS,isomer #2	COC1=CC(/C=C/C2=CC(=O)CC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)O2)=CC=C1O	3894.0	Semi standard non polar	33892256
Cyclocurcumin,1TBDMS,isomer #3	COC1=CC(/C=C/C2=CC(O[Si](C)(C)C(C)(C)C)=CC(C3=CC=C(O)C(OC)=C3)O2)=CC=C1O	3946.5	Semi standard non polar	33892256
Cyclocurcumin,2TBDMS,isomer #1	COC1=CC(/C=C/C2=CC(=O)CC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)O2)=CC=C1O[Si](C)(C)C(C)(C)C	4141.8	Semi standard non polar	33892256
Cyclocurcumin,2TBDMS,isomer #2	COC1=CC(C2C=C(O[Si](C)(C)C(C)(C)C)C=C(/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)O2)=CC=C1O	4181.6	Semi standard non polar	33892256
Cyclocurcumin,2TBDMS,isomer #3	COC1=CC(/C=C/C2=CC(O[Si](C)(C)C(C)(C)C)=CC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)O2)=CC=C1O	4166.3	Semi standard non polar	33892256
Cyclocurcumin,3TBDMS,isomer #1	COC1=CC(/C=C/C2=CC(O[Si](C)(C)C(C)(C)C)=CC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)O2)=CC=C1O[Si](C)(C)C(C)(C)C	4338.3	Semi standard non polar	33892256
Cyclocurcumin,3TBDMS,isomer #1	COC1=CC(/C=C/C2=CC(O[Si](C)(C)C(C)(C)C)=CC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)O2)=CC=C1O[Si](C)(C)C(C)(C)C	4093.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclocurcumin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fb9-0936000000-53b2c461273bb4297b47	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclocurcumin GC-MS (2 TMS) - 70eV, Positive	splash10-000e-4080900000-149096315ab859a3a05b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclocurcumin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclocurcumin 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 - Cyclocurcumin 10V, Positive-QTOF	splash10-014i-0219000000-9e4385afadfbf025a3ae	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocurcumin 20V, Positive-QTOF	splash10-0gbi-0859000000-8176270cfef6038b6acc	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocurcumin 40V, Positive-QTOF	splash10-0uds-1922000000-3059bd7587308a28ca1a	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocurcumin 10V, Negative-QTOF	splash10-014i-0109000000-3a265f3d8dcd0b6eac79	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocurcumin 20V, Negative-QTOF	splash10-0gb9-0129000000-0bbd2fdfc37d33f65e71	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocurcumin 40V, Negative-QTOF	splash10-0fmi-0914000000-4f7363a212d972caa5e7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocurcumin 10V, Positive-QTOF	splash10-014i-0029000000-5fb74a5a2ddc2750d12e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocurcumin 20V, Positive-QTOF	splash10-00kr-0395000000-971c7eea7519beb84922	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocurcumin 40V, Positive-QTOF	splash10-0fr2-0493000000-eee9e8f35ee4a58f3cb2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocurcumin 10V, Negative-QTOF	splash10-014i-0019000000-c6ace235a356c8878fd7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocurcumin 20V, Negative-QTOF	splash10-0159-0339000000-57b4b16adc85b2aafb51	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclocurcumin 40V, Negative-QTOF	splash10-01c0-0598000000-339a30ad0cfef6769a2c	2021-09-24	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

FDB011081

KNApSAcK ID

C00054762

Chemspider ID

32818602

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

69879809

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1833231

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 Cyclocurcumin (HMDB0033086)

MOL for HMDB0033086 (Cyclocurcumin)

3D MOL for HMDB0033086 (Cyclocurcumin)

3D SDF for HMDB0033086 (Cyclocurcumin)

3D-SDF for HMDB0033086 (Cyclocurcumin)

PDB for HMDB0033086 (Cyclocurcumin)

3D PDB for HMDB0033086 (Cyclocurcumin)

SMILES for HMDB0033086 (Cyclocurcumin)

INCHI for HMDB0033086 (Cyclocurcumin)

Structure for HMDB0033086 (Cyclocurcumin)

3D Structure for HMDB0033086 (Cyclocurcumin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra