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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:06:58 UTC

Update Date

2022-03-07 02:56:16 UTC

HMDB ID

HMDB0039610

Secondary Accession Numbers

HMDB39610

Metabolite Identification

Common Name

Curcumin II

Description

Curcumin II 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 II has been detected, but not quantified in, herbs and spices and turmerics (Curcuma longa). This could make curcumin II a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Curcumin II.

Structure

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

  Mrv0541 05061311162D          

 27 28  0  0  0  0            999 V2000
   -8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -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
   -5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  2  0  0  0  0
 16  4  1  0  0  0  0
 16  8  2  0  0  0  0
 16  9  1  0  0  0  0
 17  5  1  0  0  0  0
 17 10  1  0  0  0  0
 17 14  2  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19  6  1  0  0  0  0
 19 15  1  0  0  0  0
 20  7  1  0  0  0  0
 20 15  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 22 21  2  0  0  0  0
 23 18  1  0  0  0  0
 24 19  2  0  0  0  0
 25 20  2  0  0  0  0
 26 21  1  0  0  0  0
 27  1  1  0  0  0  0
 27 22  1  0  0  0  0
M  END

HMDB0039610
     RDKit          3D
Curcumin II
 49 50  0  0  0  0  0  0  0  0999 V2000
   -5.9187   -0.7752    2.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4398   -0.3155    1.1831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6058    0.4170    0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3024    0.7183    0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710    1.4453   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0575    1.7563    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1464    0.6864   -0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1947    1.0093   -1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6943   -0.0275   -1.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5932    0.2938   -2.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5191   -1.4228   -1.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -2.3791   -1.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677   -2.9406   -2.8713 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7427   -2.8483   -1.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922   -2.5396   -0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1224   -1.5512    0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2692   -0.5704    0.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3141    0.5556    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3726    1.4613    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3627    1.1801    1.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4357    2.0799    1.2863 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3114    0.0322    1.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2592   -0.8463    1.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9876    1.8907   -1.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2927    1.6059   -1.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1069    0.8765   -0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4248    0.6068   -1.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7846   -1.0728    3.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3547    0.0323    2.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2369   -1.6160    2.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8820    0.3767    1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0119    1.7380    1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7664    2.7423   -0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3132   -0.3105    0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854    2.0572   -1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5229   -1.7083   -1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053   -1.5031   -0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130   -3.6469   -2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920   -3.0686   -0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2833   -0.9257    0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0139   -2.0227    1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598    0.8140   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4340    2.3657   -0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2812    2.8043    1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0968   -0.1897    2.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2327   -1.7580    2.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3266    2.4621   -2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6887    1.9603   -2.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0151    0.0710   -0.6071 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  2  0
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  3  1  0
 23 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
 11 36  1  0
 11 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 27 49  1  0
M  END

  Mrv0541 05061311162D          

 27 28  0  0  0  0            999 V2000
   -8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -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
   -5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  2  0  0  0  0
 16  4  1  0  0  0  0
 16  8  2  0  0  0  0
 16  9  1  0  0  0  0
 17  5  1  0  0  0  0
 17 10  1  0  0  0  0
 17 14  2  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19  6  1  0  0  0  0
 19 15  1  0  0  0  0
 20  7  1  0  0  0  0
 20 15  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 22 21  2  0  0  0  0
 23 18  1  0  0  0  0
 24 19  2  0  0  0  0
 25 20  2  0  0  0  0
 26 21  1  0  0  0  0
 27  1  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039610

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O5/c1-27-22-14-17(10-13-21(22)26)5-3-7-20(25)15-19(24)6-2-4-16-8-11-18(23)12-9-16/h2-3,6-14,23,26H,4-5,15H2,1H3/b6-2-,7-3+

> <INCHI_KEY>
RGMADVSAJHLTDE-MFDSWNTHSA-N

> <FORMULA>
C22H22O5

> <MOLECULAR_WEIGHT>
366.4071

> <EXACT_MASS>
366.146723814

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.71898506722898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
5.005933146666665

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.648901660342156

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.14034684843083

> <JCHEM_PKA_STRONGEST_BASIC>
-4.511127622383025

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
106.54939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.87e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039610
     RDKit          3D
Curcumin II
 49 50  0  0  0  0  0  0  0  0999 V2000
   -5.9187   -0.7752    2.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4398   -0.3155    1.1831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6058    0.4170    0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3024    0.7183    0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710    1.4453   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0575    1.7563    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1464    0.6864   -0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1947    1.0093   -1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6943   -0.0275   -1.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5932    0.2938   -2.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5191   -1.4228   -1.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -2.3791   -1.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677   -2.9406   -2.8713 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7427   -2.8483   -1.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922   -2.5396   -0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1224   -1.5512    0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2692   -0.5704    0.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3141    0.5556    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3726    1.4613    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3627    1.1801    1.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4357    2.0799    1.2863 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3114    0.0322    1.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2592   -0.8463    1.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9876    1.8907   -1.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2927    1.6059   -1.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1069    0.8765   -0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4248    0.6068   -1.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7846   -1.0728    3.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3547    0.0323    2.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2369   -1.6160    2.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8820    0.3767    1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0119    1.7380    1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7664    2.7423   -0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3132   -0.3105    0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854    2.0572   -1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5229   -1.7083   -1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053   -1.5031   -0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130   -3.6469   -2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920   -3.0686   -0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2833   -0.9257    0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0139   -2.0227    1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598    0.8140   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4340    2.3657   -0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2812    2.8043    1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0968   -0.1897    2.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2327   -1.7580    2.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3266    2.4621   -2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6887    1.9603   -2.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0151    0.0710   -0.6071 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  2  0
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  3  1  0
 23 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
 11 36  1  0
 11 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 27 49  1  0
M  END

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     -16.004 -21.560   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.337  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.003 -14.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.003 -16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.337  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.669 -13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.671 -16.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -16.004 -18.480   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -14.671 -19.250   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0     -10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0     -17.338 -19.250   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -14.671 -20.790   0.000  0.00  0.00           O+0
CONECT    1   27                                                            
CONECT    2    4    6                                                       
CONECT    3    5    7                                                       
CONECT    4    2   16                                                       
CONECT    5    3   17                                                       
CONECT    6    2   19                                                       
CONECT    7    3   20                                                       
CONECT    8   11   16                                                       
CONECT    9   12   16                                                       
CONECT   10   13   17                                                       
CONECT   11    8   18                                                       
CONECT   12    9   18                                                       
CONECT   13   10   21                                                       
CONECT   14   17   22                                                       
CONECT   15   19   20                                                       
CONECT   16    4    8    9                                                  
CONECT   17    5   10   14                                                  
CONECT   18   11   12   23                                                  
CONECT   19    6   15   24                                                  
CONECT   20    7   15   25                                                  
CONECT   21   13   22   26                                                  
CONECT   22   14   21   27                                                  
CONECT   23   18                                                            
CONECT   24   19                                                            
CONECT   25   20                                                            
CONECT   26   21                                                            
CONECT   27    1   22                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0039610
HETATM    1  C1  UNL     1      -5.919  -0.775   2.406  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.440  -0.316   1.183  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.606   0.417   0.349  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.302   0.718   0.650  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.471   1.445  -0.176  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.058   1.756   0.180  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.146   0.686  -0.316  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.195   1.009  -1.174  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.694  -0.028  -1.659  1.00  0.00           C  
HETATM   10  O2  UNL     1       1.593   0.294  -2.477  1.00  0.00           O  
HETATM   11  C9  UNL     1       0.519  -1.423  -1.181  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.468  -2.379  -1.741  1.00  0.00           C  
HETATM   13  O3  UNL     1       1.068  -2.941  -2.871  1.00  0.00           O  
HETATM   14  C11 UNL     1       2.743  -2.848  -1.333  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.492  -2.540  -0.316  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.122  -1.551   0.685  1.00  0.00           C  
HETATM   17  C14 UNL     1       4.269  -0.570   0.836  1.00  0.00           C  
HETATM   18  C15 UNL     1       4.314   0.556   0.081  1.00  0.00           C  
HETATM   19  C16 UNL     1       5.373   1.461   0.218  1.00  0.00           C  
HETATM   20  C17 UNL     1       6.363   1.180   1.135  1.00  0.00           C  
HETATM   21  O4  UNL     1       7.436   2.080   1.286  1.00  0.00           O  
HETATM   22  C18 UNL     1       6.311   0.032   1.901  1.00  0.00           C  
HETATM   23  C19 UNL     1       5.259  -0.846   1.750  1.00  0.00           C  
HETATM   24  C20 UNL     1      -3.988   1.891  -1.369  1.00  0.00           C  
HETATM   25  C21 UNL     1      -5.293   1.606  -1.702  1.00  0.00           C  
HETATM   26  C22 UNL     1      -6.107   0.877  -0.860  1.00  0.00           C  
HETATM   27  O5  UNL     1      -7.425   0.607  -1.230  1.00  0.00           O  
HETATM   28  H1  UNL     1      -6.785  -1.073   3.061  1.00  0.00           H  
HETATM   29  H2  UNL     1      -5.355   0.032   2.950  1.00  0.00           H  
HETATM   30  H3  UNL     1      -5.237  -1.616   2.220  1.00  0.00           H  
HETATM   31  H4  UNL     1      -3.882   0.377   1.581  1.00  0.00           H  
HETATM   32  H5  UNL     1      -2.012   1.738   1.302  1.00  0.00           H  
HETATM   33  H6  UNL     1      -1.766   2.742  -0.222  1.00  0.00           H  
HETATM   34  H7  UNL     1      -1.313  -0.310   0.055  1.00  0.00           H  
HETATM   35  H8  UNL     1      -0.085   2.057  -1.511  1.00  0.00           H  
HETATM   36  H9  UNL     1      -0.523  -1.708  -1.616  1.00  0.00           H  
HETATM   37  H10 UNL     1       0.305  -1.503  -0.104  1.00  0.00           H  
HETATM   38  H11 UNL     1       3.213  -3.647  -2.011  1.00  0.00           H  
HETATM   39  H12 UNL     1       4.492  -3.069  -0.201  1.00  0.00           H  
HETATM   40  H13 UNL     1       2.283  -0.926   0.432  1.00  0.00           H  
HETATM   41  H14 UNL     1       3.014  -2.023   1.698  1.00  0.00           H  
HETATM   42  H15 UNL     1       3.560   0.814  -0.648  1.00  0.00           H  
HETATM   43  H16 UNL     1       5.434   2.366  -0.370  1.00  0.00           H  
HETATM   44  H17 UNL     1       7.281   2.804   1.983  1.00  0.00           H  
HETATM   45  H18 UNL     1       7.097  -0.190   2.628  1.00  0.00           H  
HETATM   46  H19 UNL     1       5.233  -1.758   2.368  1.00  0.00           H  
HETATM   47  H20 UNL     1      -3.327   2.462  -2.012  1.00  0.00           H  
HETATM   48  H21 UNL     1      -5.689   1.960  -2.640  1.00  0.00           H  
HETATM   49  H22 UNL     1      -8.015   0.071  -0.607  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   32   33
CONECT    7    8    8   34
CONECT    8    9   35
CONECT    9   10   10   11
CONECT   11   12   36   37
CONECT   12   13   13   14
CONECT   14   15   15   38
CONECT   15   16   39
CONECT   16   17   40   41
CONECT   17   18   18   23
CONECT   18   19   42
CONECT   19   20   20   43
CONECT   20   21   22
CONECT   21   44
CONECT   22   23   23   45
CONECT   23   46
CONECT   24   25   47
CONECT   25   26   26   48
CONECT   26   27
CONECT   27   49
END

HMDB0039610
     RDKit          3D
Curcumin II
 49 50  0  0  0  0  0  0  0  0999 V2000
   -5.9187   -0.7752    2.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4398   -0.3155    1.1831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6058    0.4170    0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3024    0.7183    0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710    1.4453   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0575    1.7563    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1464    0.6864   -0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1947    1.0093   -1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6943   -0.0275   -1.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5932    0.2938   -2.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5191   -1.4228   -1.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -2.3791   -1.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677   -2.9406   -2.8713 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7427   -2.8483   -1.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922   -2.5396   -0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1224   -1.5512    0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2692   -0.5704    0.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3141    0.5556    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3726    1.4613    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3627    1.1801    1.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4357    2.0799    1.2863 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3114    0.0322    1.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2592   -0.8463    1.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9876    1.8907   -1.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2927    1.6059   -1.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1069    0.8765   -0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4248    0.6068   -1.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7846   -1.0728    3.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3547    0.0323    2.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2369   -1.6160    2.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8820    0.3767    1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0119    1.7380    1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7664    2.7423   -0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3132   -0.3105    0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854    2.0572   -1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5229   -1.7083   -1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053   -1.5031   -0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130   -3.6469   -2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920   -3.0686   -0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2833   -0.9257    0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0139   -2.0227    1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598    0.8140   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4340    2.3657   -0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2812    2.8043    1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0968   -0.1897    2.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2327   -1.7580    2.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3266    2.4621   -2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6887    1.9603   -2.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0151    0.0710   -0.6071 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  2  0
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  3  1  0
 23 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
 11 36  1  0
 11 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 27 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₂O₅

Average Molecular Weight

366.4071

Monoisotopic Molecular Weight

366.146723814

IUPAC Name

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

Traditional Name

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

CAS Registry Number

91884-87-6

SMILES

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

InChI Identifier

InChI=1S/C22H22O5/c1-27-22-14-17(10-13-21(22)26)5-3-7-20(25)15-19(24)6-2-4-16-8-11-18(23)12-9-16/h2-3,6-14,23,26H,4-5,15H2,1H3/b6-2-,7-3+

InChI Key

RGMADVSAJHLTDE-MFDSWNTHSA-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

Cellular substructure

Membrane (HMDB: HMDB0039610)
Cell membrane (HMDB: HMDB0039610)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039610)

Source

Exogenous

Exogenous (HMDB: HMDB0039610)

Food

Food (HMDB: HMDB0039610)

Herb and spice

Spice

Turmeric (FooDB: FOOD00068)

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0039610)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039610)

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	0.0029 g/L	ALOGPS
logP	4.09	ALOGPS
logP	5.01	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	9.14	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	106.55 m³·mol⁻¹	ChemAxon
Polarizability	39.72 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]+	194.0	30932474
DeepCCS	[M-H]-	191.642	30932474
DeepCCS	[M-2H]-	225.258	30932474
DeepCCS	[M+Na]+	200.487	30932474
AllCCS	[M+H]+	194.1	32859911
AllCCS	[M+H-H2O]+	190.9	32859911
AllCCS	[M+NH4]+	197.1	32859911
AllCCS	[M+Na]+	197.9	32859911
AllCCS	[M-H]-	187.7	32859911
AllCCS	[M+Na-2H]-	188.2	32859911
AllCCS	[M+HCOO]-	188.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Curcumin II	COC1=C(O)C=CC(C\C=C\C(=O)CC(=O)\C=C/CC2=CC=C(O)C=C2)=C1	5737.7	Standard polar	33892256
Curcumin II	COC1=C(O)C=CC(C\C=C\C(=O)CC(=O)\C=C/CC2=CC=C(O)C=C2)=C1	3247.2	Standard non polar	33892256
Curcumin II	COC1=C(O)C=CC(C\C=C\C(=O)CC(=O)\C=C/CC2=CC=C(O)C=C2)=C1	3492.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Curcumin II,1TMS,isomer #1	COC1=CC(C/C=C/C(=O)CC(=O)/C=C\CC2=CC=C(O)C=C2)=CC=C1O[Si](C)(C)C	3339.6	Semi standard non polar	33892256
Curcumin II,1TMS,isomer #2	COC1=CC(C/C=C/C(=O)CC(=O)/C=C\CC2=CC=C(O[Si](C)(C)C)C=C2)=CC=C1O	3343.5	Semi standard non polar	33892256
Curcumin II,1TMS,isomer #3	COC1=CC(C/C=C/C(=CC(=O)/C=C\CC2=CC=C(O)C=C2)O[Si](C)(C)C)=CC=C1O	3668.2	Semi standard non polar	33892256
Curcumin II,1TMS,isomer #4	COC1=CC(C/C=C/C(=O)C=C(/C=C\CC2=CC=C(O)C=C2)O[Si](C)(C)C)=CC=C1O	3667.3	Semi standard non polar	33892256
Curcumin II,2TMS,isomer #1	COC1=CC(C/C=C/C(=O)CC(=O)/C=C\CC2=CC=C(O[Si](C)(C)C)C=C2)=CC=C1O[Si](C)(C)C	3339.1	Semi standard non polar	33892256
Curcumin II,2TMS,isomer #2	COC1=CC(C/C=C/C(=CC(=O)/C=C\CC2=CC=C(O)C=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3605.6	Semi standard non polar	33892256
Curcumin II,2TMS,isomer #3	COC1=CC(C/C=C/C(=O)C=C(/C=C\CC2=CC=C(O)C=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3600.1	Semi standard non polar	33892256
Curcumin II,2TMS,isomer #4	COC1=CC(C/C=C/C(=CC(=O)/C=C\CC2=CC=C(O[Si](C)(C)C)C=C2)O[Si](C)(C)C)=CC=C1O	3612.8	Semi standard non polar	33892256
Curcumin II,2TMS,isomer #5	COC1=CC(C/C=C/C(=O)C=C(/C=C\CC2=CC=C(O[Si](C)(C)C)C=C2)O[Si](C)(C)C)=CC=C1O	3607.2	Semi standard non polar	33892256
Curcumin II,3TMS,isomer #1	COC1=CC(C/C=C/C(=CC(=O)/C=C\CC2=CC=C(O[Si](C)(C)C)C=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3600.6	Semi standard non polar	33892256
Curcumin II,3TMS,isomer #1	COC1=CC(C/C=C/C(=CC(=O)/C=C\CC2=CC=C(O[Si](C)(C)C)C=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3274.0	Standard non polar	33892256
Curcumin II,3TMS,isomer #2	COC1=CC(C/C=C/C(=O)C=C(/C=C\CC2=CC=C(O[Si](C)(C)C)C=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3597.6	Semi standard non polar	33892256
Curcumin II,3TMS,isomer #2	COC1=CC(C/C=C/C(=O)C=C(/C=C\CC2=CC=C(O[Si](C)(C)C)C=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3273.7	Standard non polar	33892256
Curcumin II,1TBDMS,isomer #1	COC1=CC(C/C=C/C(=O)CC(=O)/C=C\CC2=CC=C(O)C=C2)=CC=C1O[Si](C)(C)C(C)(C)C	3590.7	Semi standard non polar	33892256
Curcumin II,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=C2)=CC=C1O	3617.4	Semi standard non polar	33892256
Curcumin II,1TBDMS,isomer #3	COC1=CC(C/C=C/C(=CC(=O)/C=C\CC2=CC=C(O)C=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	3904.6	Semi standard non polar	33892256
Curcumin II,1TBDMS,isomer #4	COC1=CC(C/C=C/C(=O)C=C(/C=C\CC2=CC=C(O)C=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	3906.8	Semi standard non polar	33892256
Curcumin II,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=C2)=CC=C1O[Si](C)(C)C(C)(C)C	3805.6	Semi standard non polar	33892256
Curcumin II,2TBDMS,isomer #2	COC1=CC(C/C=C/C(=CC(=O)/C=C\CC2=CC=C(O)C=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4097.4	Semi standard non polar	33892256
Curcumin II,2TBDMS,isomer #3	COC1=CC(C/C=C/C(=O)C=C(/C=C\CC2=CC=C(O)C=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4096.3	Semi standard non polar	33892256
Curcumin II,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=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	4112.1	Semi standard non polar	33892256
Curcumin II,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=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	4111.0	Semi standard non polar	33892256
Curcumin II,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=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4290.1	Semi standard non polar	33892256
Curcumin II,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=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3884.7	Standard non polar	33892256
Curcumin II,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=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4291.0	Semi standard non polar	33892256
Curcumin II,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=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3884.2	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 II GC-MS (Non-derivatized) - 70eV, Positive	splash10-03e9-0911000000-db3285ccac254824f2b1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Curcumin II GC-MS (2 TMS) - 70eV, Positive	splash10-006w-3634900000-da50fb65b61f3f393da6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Curcumin II 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 II 10V, Positive-QTOF	splash10-014i-0519000000-f6ae22cd22d47f8761d6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curcumin II 20V, Positive-QTOF	splash10-0297-0911000000-74e3e8dfbac831fefdd3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curcumin II 40V, Positive-QTOF	splash10-0api-3900000000-eec37248d12fde39db3d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curcumin II 10V, Negative-QTOF	splash10-014i-0219000000-c300ab67c798dbbc2dc8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curcumin II 20V, Negative-QTOF	splash10-066r-0935000000-106dbbc106d375863c89	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curcumin II 40V, Negative-QTOF	splash10-00as-1922000000-b5b41ac0440711274316	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curcumin II 10V, Positive-QTOF	splash10-014r-0219000000-283087f1edeae37748c0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curcumin II 20V, Positive-QTOF	splash10-0bt9-0932000000-58086e90325b6b803bf1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curcumin II 40V, Positive-QTOF	splash10-0a5i-0921000000-205d604fc53262617ab9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curcumin II 10V, Negative-QTOF	splash10-014i-0009000000-8c402a411463f91896eb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curcumin II 20V, Negative-QTOF	splash10-01q9-0629000000-9fcaf6f1156329d4978a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curcumin II 40V, Negative-QTOF	splash10-03xu-3957000000-4714cdaa174bae30e959	2021-09-22	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

FDB019237

KNApSAcK ID

C00037023

Chemspider ID

30777357

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Desmethoxycurcumin

METLIN ID

Not Available

PubChem Compound

131752690

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 II (HMDB0039610)

MOL for HMDB0039610 (Curcumin II)

3D MOL for HMDB0039610 (Curcumin II)

3D SDF for HMDB0039610 (Curcumin II)

3D-SDF for HMDB0039610 (Curcumin II)

PDB for HMDB0039610 (Curcumin II)

3D PDB for HMDB0039610 (Curcumin II)

SMILES for HMDB0039610 (Curcumin II)

INCHI for HMDB0039610 (Curcumin II)

Structure for HMDB0039610 (Curcumin II)

3D Structure for HMDB0039610 (Curcumin II)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra