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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:23:02 UTC

Update Date

2022-03-07 02:54:29 UTC

HMDB ID

HMDB0035404

Secondary Accession Numbers

HMDB35404

Metabolite Identification

Common Name

Isogingerenone B

Description

Isogingerenone B 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. Isogingerenone B is found, on average, in the highest concentration within gingers (Zingiber officinale). Isogingerenone B has also been detected, but not quantified in, herbs and spices. This could make isogingerenone b a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Isogingerenone B.

Structure

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


  Mrv0541 02241210502D          

 28 29  0  0  0  0            999 V2000
   -4.2872    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2872   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734   -0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010    1.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7162    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010   -0.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    1.8568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1456    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0022   -0.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0022    1.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7162    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734   -1.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2886   -1.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0035404
     RDKit          3D
Isogingerenone B
 54 55  0  0  0  0  0  0  0  0999 V2000
   -7.1875   -2.4238    1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7109   -1.0921    1.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9047   -0.0675    0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6472   -0.2698    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8432    0.7427   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4769    0.4994   -0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5176    0.6191    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1052    0.3884   -0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8062    0.1201   -1.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5738   -0.1001   -1.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7962   -0.3513   -3.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089   -0.0409   -0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880   -0.3154   -1.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1727   -0.2690   -0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5884   -1.4177   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6771   -1.4289    0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0596   -2.6091    1.2777 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3363   -3.7905    1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3472   -0.2340    0.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4380   -0.2518    1.7060 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9572    0.9348    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6346    2.1197    0.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2568    3.3370   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8606    0.9034   -0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3498    2.0258   -0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6224    2.2787    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3890    1.2218    0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6457    1.4907    1.1110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0387   -2.7362    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8142   -3.1124    1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1718   -2.4354    1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2543   -1.2648    0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4781   -0.5505   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2707    1.2354   -1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5587    1.6546    0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7921   -0.0601    1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2792    0.4338    0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5892    0.0622   -2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5884   -0.6998   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212    0.9970   -0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1584    0.4028   -2.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201   -1.3384   -2.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0546   -2.3714   -0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567   -3.7913    1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2198   -4.0225   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9172   -4.6568    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9497    0.6003    1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3654    3.1857   -1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9182    4.1634    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1901    3.5579    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420    1.8334   -1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586    2.8523   -0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9723    3.3024    0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2131    0.7388    1.4591 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  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  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
  5 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27  3  1  0
 24 14  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 15 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 20 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 28 54  1  0
M  END


  Mrv0541 02241210502D          

 28 29  0  0  0  0            999 V2000
   -4.2872    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2872   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734   -0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010    1.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7162    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010   -0.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    1.8568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1456    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0022   -0.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0022    1.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7162    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734   -1.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2886   -1.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035404

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(CCC(=O)\C=C\CCC2=CC(OC)=C(O)C=C2)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O6/c1-26-19-12-15(9-11-18(19)24)6-4-5-7-17(23)10-8-16-13-20(27-2)22(25)21(14-16)28-3/h5,7,9,11-14,24-25H,4,6,8,10H2,1-3H3/b7-5+

> <INCHI_KEY>
GCCMDTDROAUVAS-FNORWQNLSA-N

> <FORMULA>
C22H26O6

> <MOLECULAR_WEIGHT>
386.4382

> <EXACT_MASS>
386.172938564

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
42.52038250009406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
4.470913157000001

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.32063245989545

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.292153405072815

> <JCHEM_PKA_STRONGEST_BASIC>
-4.232783924684626

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
108.4873

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035404
     RDKit          3D
Isogingerenone B
 54 55  0  0  0  0  0  0  0  0999 V2000
   -7.1875   -2.4238    1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7109   -1.0921    1.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9047   -0.0675    0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6472   -0.2698    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8432    0.7427   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4769    0.4994   -0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5176    0.6191    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1052    0.3884   -0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8062    0.1201   -1.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5738   -0.1001   -1.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7962   -0.3513   -3.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089   -0.0409   -0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880   -0.3154   -1.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1727   -0.2690   -0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5884   -1.4177   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6771   -1.4289    0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0596   -2.6091    1.2777 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3363   -3.7905    1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3472   -0.2340    0.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4380   -0.2518    1.7060 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9572    0.9348    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6346    2.1197    0.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2568    3.3370   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8606    0.9034   -0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3498    2.0258   -0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6224    2.2787    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3890    1.2218    0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6457    1.4907    1.1110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0387   -2.7362    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8142   -3.1124    1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1718   -2.4354    1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2543   -1.2648    0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4781   -0.5505   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2707    1.2354   -1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5587    1.6546    0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7921   -0.0601    1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2792    0.4338    0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5892    0.0622   -2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5884   -0.6998   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212    0.9970   -0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1584    0.4028   -2.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201   -1.3384   -2.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0546   -2.3714   -0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567   -3.7913    1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2198   -4.0225   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9172   -4.6568    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9497    0.6003    1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3654    3.1857   -1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9182    4.1634    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1901    3.5579    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420    1.8334   -1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586    2.8523   -0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9723    3.3024    0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2131    0.7388    1.4591 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  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  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
  5 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27  3  1  0
 24 14  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 15 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 20 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 28 54  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -8.003   1.155   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.003  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.670  -1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.340  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.340   1.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.670   1.923   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -9.335   1.923   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -10.670   1.155   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -9.335  -1.155   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.005   1.923   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.670   1.155   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.335   1.923   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   1.155   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.335   3.466   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.335   1.923   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.670   1.155   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.005   1.923   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.340   1.155   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.340  -0.385   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.673  -1.155   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  -0.385   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002   1.155   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.673   1.923   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.337  -1.155   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.337   1.923   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.670   1.155   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.670  -2.696   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -8.005  -3.466   0.000  0.00  0.00           C+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3    9                                                  
CONECT    3    2    4   27                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    1    5                                                       
CONECT    7    1    8                                                       
CONECT    8    7                                                            
CONECT    9    2                                                            
CONECT   10    5   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12   15                                                       
CONECT   14   12                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23   25                                                  
CONECT   23   18   22                                                       
CONECT   24   21                                                            
CONECT   25   22   26                                                       
CONECT   26   25                                                            
CONECT   27    3   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0035404
HETATM    1  C1  UNL     1      -7.187  -2.424   1.063  1.00  0.00           C  
HETATM    2  O1  UNL     1      -7.711  -1.092   1.091  1.00  0.00           O  
HETATM    3  C2  UNL     1      -6.905  -0.067   0.603  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.647  -0.270   0.102  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.843   0.743  -0.383  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.477   0.499  -0.924  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.518   0.619   0.238  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.105   0.388  -0.210  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.806   0.120  -1.470  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.574  -0.100  -1.881  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.796  -0.351  -3.091  1.00  0.00           O  
HETATM   12  C10 UNL     1       1.709  -0.041  -0.943  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.988  -0.315  -1.698  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.173  -0.269  -0.799  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.588  -1.418  -0.172  1.00  0.00           C  
HETATM   16  C14 UNL     1       5.677  -1.429   0.668  1.00  0.00           C  
HETATM   17  O3  UNL     1       6.060  -2.609   1.278  1.00  0.00           O  
HETATM   18  C15 UNL     1       5.336  -3.791   1.038  1.00  0.00           C  
HETATM   19  C16 UNL     1       6.347  -0.234   0.863  1.00  0.00           C  
HETATM   20  O4  UNL     1       7.438  -0.252   1.706  1.00  0.00           O  
HETATM   21  C17 UNL     1       5.957   0.935   0.250  1.00  0.00           C  
HETATM   22  O5  UNL     1       6.635   2.120   0.453  1.00  0.00           O  
HETATM   23  C18 UNL     1       6.257   3.337  -0.163  1.00  0.00           C  
HETATM   24  C19 UNL     1       4.861   0.903  -0.585  1.00  0.00           C  
HETATM   25  C20 UNL     1      -5.350   2.026  -0.356  1.00  0.00           C  
HETATM   26  C21 UNL     1      -6.622   2.279   0.144  1.00  0.00           C  
HETATM   27  C22 UNL     1      -7.389   1.222   0.620  1.00  0.00           C  
HETATM   28  O6  UNL     1      -8.646   1.491   1.111  1.00  0.00           O  
HETATM   29  H1  UNL     1      -7.039  -2.736   0.021  1.00  0.00           H  
HETATM   30  H2  UNL     1      -7.814  -3.112   1.653  1.00  0.00           H  
HETATM   31  H3  UNL     1      -6.172  -2.435   1.540  1.00  0.00           H  
HETATM   32  H4  UNL     1      -5.254  -1.265   0.081  1.00  0.00           H  
HETATM   33  H5  UNL     1      -3.478  -0.551  -1.303  1.00  0.00           H  
HETATM   34  H6  UNL     1      -3.271   1.235  -1.705  1.00  0.00           H  
HETATM   35  H7  UNL     1      -2.559   1.655   0.614  1.00  0.00           H  
HETATM   36  H8  UNL     1      -2.792  -0.060   1.042  1.00  0.00           H  
HETATM   37  H9  UNL     1      -0.279   0.434   0.484  1.00  0.00           H  
HETATM   38  H10 UNL     1      -1.589   0.062  -2.207  1.00  0.00           H  
HETATM   39  H11 UNL     1       1.588  -0.700  -0.071  1.00  0.00           H  
HETATM   40  H12 UNL     1       1.821   0.997  -0.512  1.00  0.00           H  
HETATM   41  H13 UNL     1       3.158   0.403  -2.499  1.00  0.00           H  
HETATM   42  H14 UNL     1       2.920  -1.338  -2.147  1.00  0.00           H  
HETATM   43  H15 UNL     1       4.055  -2.371  -0.327  1.00  0.00           H  
HETATM   44  H16 UNL     1       4.357  -3.791   1.563  1.00  0.00           H  
HETATM   45  H17 UNL     1       5.220  -4.022  -0.042  1.00  0.00           H  
HETATM   46  H18 UNL     1       5.917  -4.657   1.461  1.00  0.00           H  
HETATM   47  H19 UNL     1       7.950   0.600   1.871  1.00  0.00           H  
HETATM   48  H20 UNL     1       6.365   3.186  -1.260  1.00  0.00           H  
HETATM   49  H21 UNL     1       6.918   4.163   0.116  1.00  0.00           H  
HETATM   50  H22 UNL     1       5.190   3.558   0.050  1.00  0.00           H  
HETATM   51  H23 UNL     1       4.542   1.833  -1.078  1.00  0.00           H  
HETATM   52  H24 UNL     1      -4.759   2.852  -0.725  1.00  0.00           H  
HETATM   53  H25 UNL     1      -6.972   3.302   0.143  1.00  0.00           H  
HETATM   54  H26 UNL     1      -9.213   0.739   1.459  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4   27
CONECT    4    5   32
CONECT    5    6   25   25
CONECT    6    7   33   34
CONECT    7    8   35   36
CONECT    8    9    9   37
CONECT    9   10   38
CONECT   10   11   11   12
CONECT   12   13   39   40
CONECT   13   14   41   42
CONECT   14   15   15   24
CONECT   15   16   43
CONECT   16   17   19   19
CONECT   17   18
CONECT   18   44   45   46
CONECT   19   20   21
CONECT   20   47
CONECT   21   22   24   24
CONECT   22   23
CONECT   23   48   49   50
CONECT   24   51
CONECT   25   26   52
CONECT   26   27   27   53
CONECT   27   28
CONECT   28   54
END

HMDB0035404
     RDKit          3D
Isogingerenone B
 54 55  0  0  0  0  0  0  0  0999 V2000
   -7.1875   -2.4238    1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7109   -1.0921    1.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9047   -0.0675    0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6472   -0.2698    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8432    0.7427   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4769    0.4994   -0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5176    0.6191    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1052    0.3884   -0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8062    0.1201   -1.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5738   -0.1001   -1.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7962   -0.3513   -3.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089   -0.0409   -0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880   -0.3154   -1.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1727   -0.2690   -0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5884   -1.4177   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6771   -1.4289    0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0596   -2.6091    1.2777 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3363   -3.7905    1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3472   -0.2340    0.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4380   -0.2518    1.7060 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9572    0.9348    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6346    2.1197    0.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2568    3.3370   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8606    0.9034   -0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3498    2.0258   -0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6224    2.2787    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3890    1.2218    0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6457    1.4907    1.1110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0387   -2.7362    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8142   -3.1124    1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1718   -2.4354    1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2543   -1.2648    0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4781   -0.5505   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2707    1.2354   -1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5587    1.6546    0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7921   -0.0601    1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2792    0.4338    0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5892    0.0622   -2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5884   -0.6998   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212    0.9970   -0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1584    0.4028   -2.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201   -1.3384   -2.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0546   -2.3714   -0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567   -3.7913    1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2198   -4.0225   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9172   -4.6568    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9497    0.6003    1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3654    3.1857   -1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9182    4.1634    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1901    3.5579    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420    1.8334   -1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586    2.8523   -0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9723    3.3024    0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2131    0.7388    1.4591 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  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  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
  5 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27  3  1  0
 24 14  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 15 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 20 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 28 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-4-hepten-3-one	HMDB

Chemical Formula

C₂₂H₂₆O₆

Average Molecular Weight

386.4382

Monoisotopic Molecular Weight

386.172938564

IUPAC Name

(4E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one

Traditional Name

(4E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one

CAS Registry Number

128700-99-2

SMILES

COC1=CC(CCC(=O)\C=C\CCC2=CC(OC)=C(O)C=C2)=CC(OC)=C1O

InChI Identifier

InChI=1S/C22H26O6/c1-26-19-12-15(9-11-18(19)24)6-4-5-7-17(23)10-8-16-13-20(27-2)22(25)21(14-16)28-3/h5,7,9,11-14,24-25H,4,6,8,10H2,1-3H3/b7-5+

InChI Key

GCCMDTDROAUVAS-FNORWQNLSA-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
Shogaol
Methoxyphenol
Dimethoxybenzene
M-dimethoxybenzene
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Ketone
Ether
Organic oxygen compound
Organooxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0035404)

Cellular substructure

Membrane (HMDB: HMDB0035404)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035404)

Source

Exogenous

Food

Food (HMDB: HMDB0035404)

Herb and spice

Spice

Ginger (FooDB: FOOD00206)

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0035404)

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

fungicide (HMDB: HMDB0035404)

Agriculture

Pesticide

Insecticide

pesticide (HMDB: HMDB0035404)

Biological role

fungicide (HMDB: HMDB0035404)

Nutrient

Nutrient (HMDB: HMDB0035404)

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	2.41 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	0.0036 g/L	ALOGPS
logP	4.15	ALOGPS
logP	4.47	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	9.29	ChemAxon
pKa (Strongest Basic)	-4.2	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	10	ChemAxon
Refractivity	108.49 m³·mol⁻¹	ChemAxon
Polarizability	42.52 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	188.675	30932474
DeepCCS	[M-H]-	186.255	30932474
DeepCCS	[M-2H]-	220.608	30932474
DeepCCS	[M+Na]+	195.947	30932474
AllCCS	[M+H]+	197.4	32859911
AllCCS	[M+H-H2O]+	194.4	32859911
AllCCS	[M+NH4]+	200.2	32859911
AllCCS	[M+Na]+	201.0	32859911
AllCCS	[M-H]-	195.7	32859911
AllCCS	[M+Na-2H]-	196.4	32859911
AllCCS	[M+HCOO]-	197.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isogingerenone B	COC1=CC(CCC(=O)\C=C\CCC2=CC(OC)=C(O)C=C2)=CC(OC)=C1O	5706.6	Standard polar	33892256
Isogingerenone B	COC1=CC(CCC(=O)\C=C\CCC2=CC(OC)=C(O)C=C2)=CC(OC)=C1O	3312.3	Standard non polar	33892256
Isogingerenone B	COC1=CC(CCC(=O)\C=C\CCC2=CC(OC)=C(O)C=C2)=CC(OC)=C1O	3358.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isogingerenone B,1TMS,isomer #1	COC1=CC(CC/C=C/C(=O)CCC2=CC(OC)=C(O)C(OC)=C2)=CC=C1O[Si](C)(C)C	3262.4	Semi standard non polar	33892256
Isogingerenone B,1TMS,isomer #2	COC1=CC(CC/C=C/C(=O)CCC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	3238.3	Semi standard non polar	33892256
Isogingerenone B,1TMS,isomer #3	COC1=CC(CC/C=C/C(=CCC2=CC(OC)=C(O)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	3539.1	Semi standard non polar	33892256
Isogingerenone B,2TMS,isomer #1	COC1=CC(CC/C=C/C(=O)CCC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C	3195.9	Semi standard non polar	33892256
Isogingerenone B,2TMS,isomer #2	COC1=CC(CC/C=C/C(=CCC2=CC(OC)=C(O)C(OC)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3498.1	Semi standard non polar	33892256
Isogingerenone B,2TMS,isomer #3	COC1=CC(CC/C=C/C(=CCC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	3428.3	Semi standard non polar	33892256
Isogingerenone B,3TMS,isomer #1	COC1=CC(CC/C=C/C(=CCC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3408.1	Semi standard non polar	33892256
Isogingerenone B,3TMS,isomer #1	COC1=CC(CC/C=C/C(=CCC2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3141.9	Standard non polar	33892256
Isogingerenone B,1TBDMS,isomer #1	COC1=CC(CC/C=C/C(=O)CCC2=CC(OC)=C(O)C(OC)=C2)=CC=C1O[Si](C)(C)C(C)(C)C	3526.3	Semi standard non polar	33892256
Isogingerenone B,1TBDMS,isomer #2	COC1=CC(CC/C=C/C(=O)CCC2=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	3491.7	Semi standard non polar	33892256
Isogingerenone B,1TBDMS,isomer #3	COC1=CC(CC/C=C/C(=CCC2=CC(OC)=C(O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	3805.1	Semi standard non polar	33892256
Isogingerenone B,2TBDMS,isomer #1	COC1=CC(CC/C=C/C(=O)CCC2=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C(C)(C)C	3672.9	Semi standard non polar	33892256
Isogingerenone B,2TBDMS,isomer #2	COC1=CC(CC/C=C/C(=CCC2=CC(OC)=C(O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4001.1	Semi standard non polar	33892256
Isogingerenone B,2TBDMS,isomer #3	COC1=CC(CC/C=C/C(=CCC2=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	3950.4	Semi standard non polar	33892256
Isogingerenone B,3TBDMS,isomer #1	COC1=CC(CC/C=C/C(=CCC2=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4129.7	Semi standard non polar	33892256
Isogingerenone B,3TBDMS,isomer #1	COC1=CC(CC/C=C/C(=CCC2=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3683.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Isogingerenone B GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-1931000000-cf3d3b4296c49f8889d3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isogingerenone B GC-MS (2 TMS) - 70eV, Positive	splash10-014i-2191270000-f464c6ee4b61f22b826b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isogingerenone B 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 - Isogingerenone B 10V, Positive-QTOF	splash10-000i-0219000000-02556ba95fafd9221789	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isogingerenone B 20V, Positive-QTOF	splash10-029i-0933000000-d61cc813c8d82d853d06	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isogingerenone B 40V, Positive-QTOF	splash10-00li-1922000000-6da3789df68f8678c24c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isogingerenone B 10V, Negative-QTOF	splash10-000i-0019000000-a478161d3c76b52b5db6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isogingerenone B 20V, Negative-QTOF	splash10-00kr-0339000000-f0f922eadf63ed6b3b4b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isogingerenone B 40V, Negative-QTOF	splash10-0gbi-0689000000-b368c47ba84d5e36335b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isogingerenone B 10V, Negative-QTOF	splash10-000i-0009000000-f1ab6a63f47d3c2ee2bf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isogingerenone B 20V, Negative-QTOF	splash10-000i-0529000000-bf591280730133ed47be	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isogingerenone B 40V, Negative-QTOF	splash10-00ks-0192000000-7367d9a13d82c2684f89	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isogingerenone B 10V, Positive-QTOF	splash10-000i-0009000000-1365db343a64d2805740	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isogingerenone B 20V, Positive-QTOF	splash10-00kr-0659000000-22d813a8635adef0daa0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isogingerenone B 40V, Positive-QTOF	splash10-016r-1962000000-b3b3d71457b131f05e9f	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

FDB014079

KNApSAcK ID

C00050935

Chemspider ID

4477110

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5318568

PDB ID

Not Available

ChEBI ID

175922

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1849661

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 Isogingerenone B (HMDB0035404)

MOL for HMDB0035404 (Isogingerenone B)

3D MOL for HMDB0035404 (Isogingerenone B)

3D SDF for HMDB0035404 (Isogingerenone B)

3D-SDF for HMDB0035404 (Isogingerenone B)

PDB for HMDB0035404 (Isogingerenone B)

3D PDB for HMDB0035404 (Isogingerenone B)

SMILES for HMDB0035404 (Isogingerenone B)

INCHI for HMDB0035404 (Isogingerenone B)

Structure for HMDB0035404 (Isogingerenone B)

3D Structure for HMDB0035404 (Isogingerenone B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra