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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:16:01 UTC

Update Date

2022-03-07 02:55:35 UTC

HMDB ID

HMDB0037992

Secondary Accession Numbers

HMDB37992

Metabolite Identification

Common Name

Cyanidin 3-(diferuloylsophoroside) 5-glucoside

Description

Cyanidin 3-(diferuloylsophoroside) 5-glucoside belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. Cyanidin 3-(diferuloylsophoroside) 5-glucoside has been detected, but not quantified in, brassicas. This could make cyanidin 3-(diferuloylsophoroside) 5-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cyanidin 3-(diferuloylsophoroside) 5-glucoside.

Structure

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

HMDB0037992
     RDKit          3D
Cyanidin 3-(diferuloylsophoroside) 5-glucoside
 46 48  0  0  0  0  0  0  0  0999 V2000
    3.3692    2.7881    0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5444    1.4103    1.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1290    0.3196    0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7986   -0.2171   -0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1540    0.2665   -1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0695   -1.1779   -1.1915 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9355   -1.3164   -0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404   -0.3929    0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014   -0.3388    1.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156    0.2667    2.4840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4781   -0.9824    0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151   -0.0877    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5257   -0.7515   -0.2691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4592   -0.8934    0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4768    0.2008    0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1880    1.3771   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6637    1.1038   -1.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800   -0.3189   -1.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2606   -2.2659    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8320   -2.2587   -0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7241    3.3982    1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9153    2.7415   -0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    3.3174    0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6122    1.2763    1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9628    1.3377    2.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9858    1.1481   -1.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7952    0.5405   -0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6563   -0.5792   -1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3879   -1.7367   -2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9984   -1.2345    1.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775    0.1812   -0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4841    0.8590    0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9758   -1.0153    1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9690   -1.8907    0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5146    0.5929    1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4750   -0.2449    0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1646    1.9211   -0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5240    2.0995    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3988    1.2601   -2.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7920    1.7744   -1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5479   -0.5498   -2.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1108   -0.9559   -1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1653   -3.1123    0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2249   -2.4851   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044   -3.2873   -0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4856   -2.0877   -1.8202 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
  4  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  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 11 19  1  0
 19 20  1  0
  8  3  1  0
 18 13  1  0
 20  7  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  5 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
M  END


  Mrv0541 05061310092D          

 20 22  0  0  0  0            999 V2000
    0.7179   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 12  2  1  0  0  0  0
 13  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14  3  1  0  0  0  0
 14 12  2  0  0  0  0
 15  8  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19  9  1  0  0  0  0
 19 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037992

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=C(C)NC2=C1C(=O)C(CN1CCCCC1)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N2O/c1-3-14-12(2)18-15-8-7-13(17(20)16(14)15)11-19-9-5-4-6-10-19/h13,18H,3-11H2,1-2H3

> <INCHI_KEY>
XVOGXJDOZKYLGW-UHFFFAOYSA-N

> <FORMULA>
C17H26N2O

> <MOLECULAR_WEIGHT>
274.4011

> <EXACT_MASS>
274.204513464

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.34480890286851

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-ethyl-2-methyl-5-(piperidin-1-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-4-one

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
3.1039816096666666

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.730920811897033

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.338372854148531

> <JCHEM_PKA_STRONGEST_BASIC>
8.824823413976478

> <JCHEM_POLAR_SURFACE_AREA>
36.1

> <JCHEM_REFRACTIVITY>
84.12689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-ethyl-2-methyl-5-(piperidin-1-ylmethyl)-1,5,6,7-tetrahydroindol-4-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0037992
     RDKit          3D
Cyanidin 3-(diferuloylsophoroside) 5-glucoside
 46 48  0  0  0  0  0  0  0  0999 V2000
    3.3692    2.7881    0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5444    1.4103    1.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1290    0.3196    0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7986   -0.2171   -0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1540    0.2665   -1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0695   -1.1779   -1.1915 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9355   -1.3164   -0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404   -0.3929    0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014   -0.3388    1.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156    0.2667    2.4840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4781   -0.9824    0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151   -0.0877    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5257   -0.7515   -0.2691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4592   -0.8934    0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4768    0.2008    0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1880    1.3771   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6637    1.1038   -1.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800   -0.3189   -1.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2606   -2.2659    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8320   -2.2587   -0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7241    3.3982    1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9153    2.7415   -0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    3.3174    0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6122    1.2763    1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9628    1.3377    2.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9858    1.1481   -1.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7952    0.5405   -0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6563   -0.5792   -1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3879   -1.7367   -2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9984   -1.2345    1.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775    0.1812   -0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4841    0.8590    0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9758   -1.0153    1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9690   -1.8907    0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5146    0.5929    1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4750   -0.2449    0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1646    1.9211   -0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5240    2.0995    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3988    1.2601   -2.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7920    1.7744   -1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5479   -0.5498   -2.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1108   -0.9559   -1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1653   -3.1123    0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2249   -2.4851   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044   -3.2873   -0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4856   -2.0877   -1.8202 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
  4  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  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 11 19  1  0
 19 20  1  0
  8  3  1  0
 18 13  1  0
 20  7  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  5 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  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       1.340  -2.261   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.877   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.846  -1.941   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.788  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.122  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.454  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.122  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.454  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       3.322   2.016   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       8.788  -2.310   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0       6.121  -2.310   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   12                                                            
CONECT    3    1   14                                                       
CONECT    4    5    6                                                       
CONECT    5    4    9                                                       
CONECT    6    4   10                                                       
CONECT    7    8   13                                                       
CONECT    8    7   15                                                       
CONECT    9    5   19                                                       
CONECT   10    6   19                                                       
CONECT   11   13   19                                                       
CONECT   12    2   14   18                                                  
CONECT   13    7   11   17                                                  
CONECT   14    3   12   16                                                  
CONECT   15    8   16   18                                                  
CONECT   16   14   15   17                                                  
CONECT   17   13   16   20                                                  
CONECT   18   12   15                                                       
CONECT   19    9   10   11                                                  
CONECT   20   17                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0037992
HETATM    1  C1  UNL     1       3.369   2.788   0.752  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.544   1.410   1.339  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.129   0.320   0.433  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.799  -0.217  -0.651  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.154   0.266  -1.090  1.00  0.00           C  
HETATM    6  N1  UNL     1       3.070  -1.178  -1.191  1.00  0.00           N  
HETATM    7  C6  UNL     1       1.935  -1.316  -0.523  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.940  -0.393   0.502  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.801  -0.339   1.374  1.00  0.00           C  
HETATM   10  O1  UNL     1       0.916   0.267   2.484  1.00  0.00           O  
HETATM   11  C9  UNL     1      -0.478  -0.982   0.972  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.315  -0.088   0.069  1.00  0.00           C  
HETATM   13  N2  UNL     1      -2.526  -0.752  -0.269  1.00  0.00           N  
HETATM   14  C11 UNL     1      -3.459  -0.893   0.829  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.477   0.201   0.833  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.188   1.377  -0.031  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.664   1.104  -1.394  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.180  -0.319  -1.473  1.00  0.00           C  
HETATM   19  C16 UNL     1      -0.261  -2.266   0.219  1.00  0.00           C  
HETATM   20  C17 UNL     1       0.832  -2.259  -0.767  1.00  0.00           C  
HETATM   21  H1  UNL     1       2.724   3.398   1.431  1.00  0.00           H  
HETATM   22  H2  UNL     1       2.915   2.741  -0.251  1.00  0.00           H  
HETATM   23  H3  UNL     1       4.351   3.317   0.765  1.00  0.00           H  
HETATM   24  H4  UNL     1       4.612   1.276   1.664  1.00  0.00           H  
HETATM   25  H5  UNL     1       2.963   1.338   2.274  1.00  0.00           H  
HETATM   26  H6  UNL     1       4.986   1.148  -1.736  1.00  0.00           H  
HETATM   27  H7  UNL     1       5.795   0.541  -0.218  1.00  0.00           H  
HETATM   28  H8  UNL     1       5.656  -0.579  -1.602  1.00  0.00           H  
HETATM   29  H9  UNL     1       3.388  -1.737  -2.043  1.00  0.00           H  
HETATM   30  H10 UNL     1      -0.998  -1.234   1.912  1.00  0.00           H  
HETATM   31  H11 UNL     1      -0.777   0.181  -0.839  1.00  0.00           H  
HETATM   32  H12 UNL     1      -1.484   0.859   0.641  1.00  0.00           H  
HETATM   33  H13 UNL     1      -2.976  -1.015   1.814  1.00  0.00           H  
HETATM   34  H14 UNL     1      -3.969  -1.891   0.662  1.00  0.00           H  
HETATM   35  H15 UNL     1      -4.515   0.593   1.894  1.00  0.00           H  
HETATM   36  H16 UNL     1      -5.475  -0.245   0.576  1.00  0.00           H  
HETATM   37  H17 UNL     1      -5.165   1.921  -0.156  1.00  0.00           H  
HETATM   38  H18 UNL     1      -3.524   2.099   0.507  1.00  0.00           H  
HETATM   39  H19 UNL     1      -4.399   1.260  -2.201  1.00  0.00           H  
HETATM   40  H20 UNL     1      -2.792   1.774  -1.621  1.00  0.00           H  
HETATM   41  H21 UNL     1      -2.548  -0.550  -2.332  1.00  0.00           H  
HETATM   42  H22 UNL     1      -4.111  -0.956  -1.549  1.00  0.00           H  
HETATM   43  H23 UNL     1      -0.165  -3.112   0.938  1.00  0.00           H  
HETATM   44  H24 UNL     1      -1.225  -2.485  -0.331  1.00  0.00           H  
HETATM   45  H25 UNL     1       1.304  -3.287  -0.795  1.00  0.00           H  
HETATM   46  H26 UNL     1       0.486  -2.088  -1.820  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   24   25
CONECT    3    4    4    8
CONECT    4    5    6
CONECT    5   26   27   28
CONECT    6    7   29
CONECT    7    8    8   20
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   19   30
CONECT   12   13   31   32
CONECT   13   14   18
CONECT   14   15   33   34
CONECT   15   16   35   36
CONECT   16   17   37   38
CONECT   17   18   39   40
CONECT   18   41   42
CONECT   19   20   43   44
CONECT   20   45   46
END

HMDB0037992
     RDKit          3D
Cyanidin 3-(diferuloylsophoroside) 5-glucoside
 46 48  0  0  0  0  0  0  0  0999 V2000
    3.3692    2.7881    0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5444    1.4103    1.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1290    0.3196    0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7986   -0.2171   -0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1540    0.2665   -1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0695   -1.1779   -1.1915 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9355   -1.3164   -0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404   -0.3929    0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014   -0.3388    1.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156    0.2667    2.4840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4781   -0.9824    0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151   -0.0877    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5257   -0.7515   -0.2691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4592   -0.8934    0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4768    0.2008    0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1880    1.3771   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6637    1.1038   -1.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800   -0.3189   -1.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2606   -2.2659    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8320   -2.2587   -0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7241    3.3982    1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9153    2.7415   -0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    3.3174    0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6122    1.2763    1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9628    1.3377    2.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9858    1.1481   -1.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7952    0.5405   -0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6563   -0.5792   -1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3879   -1.7367   -2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9984   -1.2345    1.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775    0.1812   -0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4841    0.8590    0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9758   -1.0153    1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9690   -1.8907    0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5146    0.5929    1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4750   -0.2449    0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1646    1.9211   -0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5240    2.0995    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3988    1.2601   -2.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7920    1.7744   -1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5479   -0.5498   -2.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1108   -0.9559   -1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1653   -3.1123    0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2249   -2.4851   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044   -3.2873   -0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4856   -2.0877   -1.8202 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
  4  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  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 11 19  1  0
 19 20  1  0
  8  3  1  0
 18 13  1  0
 20  7  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  5 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₇H₂₆N₂O

Average Molecular Weight

274.4011

Monoisotopic Molecular Weight

274.204513464

IUPAC Name

3-ethyl-2-methyl-5-(piperidin-1-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-4-one

Traditional Name

3-ethyl-2-methyl-5-(piperidin-1-ylmethyl)-1,5,6,7-tetrahydroindol-4-one

CAS Registry Number

29223-00-5

SMILES

CCC1=C(C)NC2=C1C(=O)C(CN1CCCCC1)CC2

InChI Identifier

InChI=1S/C17H26N2O/c1-3-14-12(2)18-15-8-7-13(17(20)16(14)15)11-19-9-5-4-6-10-19/h13,18H,3-11H2,1-2H3

InChI Key

XVOGXJDOZKYLGW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Not Available

Direct Parent

Indoles and derivatives

Alternative Parents

Substituents

Indole or derivatives
Aryl ketone
Aryl alkyl ketone
Aralkylamine
Piperidine
Substituted pyrrole
Pyrrole
Vinylogous amide
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Ketone
Azacycle
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0037992)

Cellular substructure

Membrane (HMDB: HMDB0037992)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037992)

Source

Exogenous

Food

Food (HMDB: HMDB0037992)

Vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Endogenous

Plant

Plant (HMDB: HMDB0037992)

Not Available

Nutrient (HMDB: HMDB0037992)

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	0.33 g/L	ALOGPS
logP	3.64	ALOGPS
logP	3.1	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	15.34	ChemAxon
pKa (Strongest Basic)	8.82	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	36.1 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	84.13 m³·mol⁻¹	ChemAxon
Polarizability	33.34 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	164.63	31661259
DarkChem	[M-H]-	163.494	31661259
DeepCCS	[M+H]+	168.742	30932474
DeepCCS	[M-H]-	166.384	30932474
DeepCCS	[M-2H]-	199.27	30932474
DeepCCS	[M+Na]+	174.835	30932474
AllCCS	[M+H]+	167.4	32859911
AllCCS	[M+H-H2O]+	164.0	32859911
AllCCS	[M+NH4]+	170.5	32859911
AllCCS	[M+Na]+	171.4	32859911
AllCCS	[M-H]-	172.7	32859911
AllCCS	[M+Na-2H]-	172.9	32859911
AllCCS	[M+HCOO]-	173.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyanidin 3-(diferuloylsophoroside) 5-glucoside	CCC1=C(C)NC2=C1C(=O)C(CN1CCCCC1)CC2	2825.3	Standard polar	33892256
Cyanidin 3-(diferuloylsophoroside) 5-glucoside	CCC1=C(C)NC2=C1C(=O)C(CN1CCCCC1)CC2	2468.6	Standard non polar	33892256
Cyanidin 3-(diferuloylsophoroside) 5-glucoside	CCC1=C(C)NC2=C1C(=O)C(CN1CCCCC1)CC2	2489.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cyanidin 3-(diferuloylsophoroside) 5-glucoside,1TMS,isomer #1	CCC1=C(C)N([Si](C)(C)C)C2=C1C(=O)C(CN1CCCCC1)CC2	2349.4	Semi standard non polar	33892256
Cyanidin 3-(diferuloylsophoroside) 5-glucoside,1TMS,isomer #1	CCC1=C(C)N([Si](C)(C)C)C2=C1C(=O)C(CN1CCCCC1)CC2	2391.5	Standard non polar	33892256
Cyanidin 3-(diferuloylsophoroside) 5-glucoside,1TBDMS,isomer #1	CCC1=C(C)N([Si](C)(C)C(C)(C)C)C2=C1C(=O)C(CN1CCCCC1)CC2	2559.4	Semi standard non polar	33892256
Cyanidin 3-(diferuloylsophoroside) 5-glucoside,1TBDMS,isomer #1	CCC1=C(C)N([Si](C)(C)C(C)(C)C)C2=C1C(=O)C(CN1CCCCC1)CC2	2624.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(diferuloylsophoroside) 5-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9320000000-3ca8dd44888ea6db5ea1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(diferuloylsophoroside) 5-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(diferuloylsophoroside) 5-glucoside 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 - Cyanidin 3-(diferuloylsophoroside) 5-glucoside 10V, Positive-QTOF	splash10-004i-0390000000-499bbc95715630dd5eaa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(diferuloylsophoroside) 5-glucoside 20V, Positive-QTOF	splash10-0006-2940000000-ee18947dbbe5d726683b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(diferuloylsophoroside) 5-glucoside 40V, Positive-QTOF	splash10-0ab9-7900000000-898cf918202911b2c9ea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(diferuloylsophoroside) 5-glucoside 10V, Negative-QTOF	splash10-00di-1090000000-1265092ecb814f7a4bfe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(diferuloylsophoroside) 5-glucoside 20V, Negative-QTOF	splash10-00e9-4390000000-5440de8bdb8c059b8cd2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(diferuloylsophoroside) 5-glucoside 40V, Negative-QTOF	splash10-001i-9200000000-0f4697f39799ed8ff610	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(diferuloylsophoroside) 5-glucoside 10V, Positive-QTOF	splash10-004i-0190000000-9dd7e3f8759714e096f3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(diferuloylsophoroside) 5-glucoside 20V, Positive-QTOF	splash10-004i-2390000000-fe1fb49a323783f34756	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(diferuloylsophoroside) 5-glucoside 40V, Positive-QTOF	splash10-006t-9320000000-6c30b198b33471baf101	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(diferuloylsophoroside) 5-glucoside 10V, Negative-QTOF	splash10-00di-0090000000-f65ed1883e2d82087854	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(diferuloylsophoroside) 5-glucoside 20V, Negative-QTOF	splash10-00di-0090000000-b5b9267277858b4d4d15	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(diferuloylsophoroside) 5-glucoside 40V, Negative-QTOF	splash10-0292-1960000000-8f50131f6f5799e6c8d8	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

FDB017183

KNApSAcK ID

Not Available

Chemspider ID

29223

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

31509

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 Cyanidin 3-(diferuloylsophoroside) 5-glucoside (HMDB0037992)

MOL for HMDB0037992 (Cyanidin 3-(diferuloylsophoroside) 5-glucoside)

3D MOL for HMDB0037992 (Cyanidin 3-(diferuloylsophoroside) 5-glucoside)

3D SDF for HMDB0037992 (Cyanidin 3-(diferuloylsophoroside) 5-glucoside)

3D-SDF for HMDB0037992 (Cyanidin 3-(diferuloylsophoroside) 5-glucoside)

PDB for HMDB0037992 (Cyanidin 3-(diferuloylsophoroside) 5-glucoside)

3D PDB for HMDB0037992 (Cyanidin 3-(diferuloylsophoroside) 5-glucoside)

SMILES for HMDB0037992 (Cyanidin 3-(diferuloylsophoroside) 5-glucoside)

INCHI for HMDB0037992 (Cyanidin 3-(diferuloylsophoroside) 5-glucoside)

Structure for HMDB0037992 (Cyanidin 3-(diferuloylsophoroside) 5-glucoside)

3D Structure for HMDB0037992 (Cyanidin 3-(diferuloylsophoroside) 5-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra