Hmdb loader

Showing metabocard for Isorhapontigenin (HMDB0303171)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 23:56:34 UTC
Update Date2021-09-23 23:56:34 UTC
HMDB IDHMDB0303171
Secondary Accession NumbersNone
Metabolite Identification
Common NameIsorhapontigenin
DescriptionIsorhapontigenin is a member of the class of compounds known as stilbenes. Stilbenes are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Isorhapontigenin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Isorhapontigenin can be found in garden rhubarb, which makes isorhapontigenin a potential biomarker for the consumption of this food product. Isorhapontigenin is a tetrahydroxylated stilbenoid with a methoxy group. It is an isomer of rhapontigenin and an analog of resveratrol. It is found in the Chinese herb Gnetum cleistostachyum, in Gnetum parvifolium and in the seeds of the palm Aiphanes aculeata .
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303171 (Isorhapontigenin)


  Mrv0541 02241210582D          

 19 20  0  0  0  0            999 V2000
    0.0008    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303171 (Isorhapontigenin)

HMDB0303171
     RDKit          3D
Isorhapontigenin
 33 34  0  0  0  0  0  0  0  0999 V2000
    4.9600    0.9390    1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4224    0.5612   -0.1604 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1395    0.0784   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2796   -0.0623    0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9653   -0.5415    0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2069   -0.7897    1.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0513   -0.7108    1.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0032   -0.3166    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2884   -0.8744    1.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3348   -0.5030    0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5990   -1.0664    0.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1673    0.4790   -0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9225    1.0555   -0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6865    2.0436   -1.7608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8559    0.6593   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5945   -0.8718   -0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4663   -0.7307   -1.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7498   -0.2550   -1.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6155   -0.1160   -2.7224 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6299    0.2078    1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0632    0.8395    1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6372    1.9404    1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5939    0.2040    1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8036   -1.0943    2.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4228   -0.9766    2.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4578   -1.6526    1.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197   -0.6949    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9792    0.7915   -1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4273    2.3504   -2.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9143    1.1700   -0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3762   -1.3013   -0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1404   -0.9992   -2.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5381    0.2374   -2.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  5 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18  3  1  0
 15  8  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  6 24  1  0
  7 25  1  0
  9 26  1  0
 11 27  1  0
 12 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
 19 33  1  0
M  END
Download

3D SDF for HMDB0303171 (Isorhapontigenin)


  Mrv0541 02241210582D          

 19 20  0  0  0  0            999 V2000
    0.0008    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303171

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C/C2=CC(O)=CC(O)=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O4/c1-19-15-8-10(4-5-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h2-9,16-18H,1H3/b3-2-

> <INCHI_KEY>
ANNNBEZJTNCXHY-IHWYPQMZSA-N

> <FORMULA>
C15H14O4

> <MOLECULAR_WEIGHT>
258.2693

> <EXACT_MASS>
258.089208936

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
26.924818684121846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(Z)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]benzene-1,3-diol

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
3.244719620666666

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.937529844511987

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.094213648115637

> <JCHEM_PKA_STRONGEST_BASIC>
-4.893862070232119

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
73.91870000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(Z)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0303171 (Isorhapontigenin)

HMDB0303171
     RDKit          3D
Isorhapontigenin
 33 34  0  0  0  0  0  0  0  0999 V2000
    4.9600    0.9390    1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4224    0.5612   -0.1604 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1395    0.0784   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2796   -0.0623    0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9653   -0.5415    0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2069   -0.7897    1.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0513   -0.7108    1.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0032   -0.3166    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2884   -0.8744    1.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3348   -0.5030    0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5990   -1.0664    0.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1673    0.4790   -0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9225    1.0555   -0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6865    2.0436   -1.7608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8559    0.6593   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5945   -0.8718   -0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4663   -0.7307   -1.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7498   -0.2550   -1.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6155   -0.1160   -2.7224 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6299    0.2078    1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0632    0.8395    1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6372    1.9404    1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5939    0.2040    1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8036   -1.0943    2.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4228   -0.9766    2.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4578   -1.6526    1.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197   -0.6949    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9792    0.7915   -1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4273    2.3504   -2.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9143    1.1700   -0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3762   -1.3013   -0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1404   -0.9992   -2.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5381    0.2374   -2.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  5 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18  3  1  0
 15  8  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  6 24  1  0
  7 25  1  0
  9 26  1  0
 11 27  1  0
 12 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
 19 33  1  0
M  END
Download

PDB for HMDB0303171 (Isorhapontigenin)

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  O   UNK     0       0.001   5.775   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.001   4.235   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.333   3.465   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.333   1.925   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.668   1.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.668  -0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.333  -1.155   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.333  -2.695   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.001  -3.465   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.001  -5.005   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.333  -5.775   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.333   3.465   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.333   1.925   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.001   1.155   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.668   1.155   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.001  -0.385   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.333  -1.155   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.333  -2.695   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.668  -3.465   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    2   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14    4   13                                                       
CONECT   15   13                                                            
CONECT   16    7   17                                                       
CONECT   17   16   18                                                       
CONECT   18    9   17   19                                                  
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END
Download

3D PDB for HMDB0303171 (Isorhapontigenin)

COMPND    HMDB0303171
HETATM    1  C1  UNL     1       4.960   0.939   1.064  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.422   0.561  -0.160  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.139   0.078  -0.363  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.280  -0.062   0.689  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.965  -0.541   0.579  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.207  -0.790   1.787  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.051  -0.711   1.954  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.003  -0.317   0.949  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.288  -0.874   1.030  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.335  -0.503   0.240  1.00  0.00           C  
HETATM   11  O2  UNL     1      -5.599  -1.066   0.334  1.00  0.00           O  
HETATM   12  C10 UNL     1      -4.167   0.479  -0.714  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.922   1.055  -0.828  1.00  0.00           C  
HETATM   14  O3  UNL     1      -2.687   2.044  -1.761  1.00  0.00           O  
HETATM   15  C12 UNL     1      -1.856   0.659  -0.002  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.595  -0.872  -0.704  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.466  -0.731  -1.787  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.750  -0.255  -1.639  1.00  0.00           C  
HETATM   19  O4  UNL     1       3.616  -0.116  -2.722  1.00  0.00           O  
HETATM   20  H1  UNL     1       4.630   0.208   1.831  1.00  0.00           H  
HETATM   21  H2  UNL     1       6.063   0.840   1.002  1.00  0.00           H  
HETATM   22  H3  UNL     1       4.637   1.940   1.416  1.00  0.00           H  
HETATM   23  H4  UNL     1       2.594   0.204   1.700  1.00  0.00           H  
HETATM   24  H5  UNL     1       0.804  -1.094   2.708  1.00  0.00           H  
HETATM   25  H6  UNL     1      -1.423  -0.977   2.979  1.00  0.00           H  
HETATM   26  H7  UNL     1      -3.458  -1.653   1.772  1.00  0.00           H  
HETATM   27  H8  UNL     1      -6.320  -0.695   0.944  1.00  0.00           H  
HETATM   28  H9  UNL     1      -4.979   0.791  -1.354  1.00  0.00           H  
HETATM   29  H10 UNL     1      -3.427   2.350  -2.367  1.00  0.00           H  
HETATM   30  H11 UNL     1      -0.914   1.170  -0.089  1.00  0.00           H  
HETATM   31  H12 UNL     1      -0.376  -1.301  -0.921  1.00  0.00           H  
HETATM   32  H13 UNL     1       1.140  -0.999  -2.786  1.00  0.00           H  
HETATM   33  H14 UNL     1       4.538   0.237  -2.541  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3
CONECT    3    4    4   18
CONECT    4    5   23
CONECT    5    6   16   16
CONECT    6    7    7   24
CONECT    7    8   25
CONECT    8    9    9   15
CONECT    9   10   26
CONECT   10   11   12   12
CONECT   11   27
CONECT   12   13   28
CONECT   13   14   15   15
CONECT   14   29
CONECT   15   30
CONECT   16   17   31
CONECT   17   18   18   32
CONECT   18   19
CONECT   19   33
END
Download

SMILES for HMDB0303171 (Isorhapontigenin)

COC1=CC(\C=C/C2=CC(O)=CC(O)=C2)=CC=C1O
Download

INCHI for HMDB0303171 (Isorhapontigenin)

InChI=1S/C15H14O4/c1-19-15-8-10(4-5-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h2-9,16-18H,1H3/b3-2-
Download
View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC15H14O4
Average Molecular Weight258.2693
Monoisotopic Molecular Weight258.089208936
IUPAC Name5-[(Z)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]benzene-1,3-diol
Traditional Name5-[(Z)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]benzene-1,3-diol
CAS Registry NumberNot Available
SMILES
COC1=CC(\C=C/C2=CC(O)=CC(O)=C2)=CC=C1O
InChI Identifier
InChI=1S/C15H14O4/c1-19-15-8-10(4-5-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h2-9,16-18H,1H3/b3-2-
InChI KeyANNNBEZJTNCXHY-IHWYPQMZSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassStilbenes
Sub ClassNot Available
Direct ParentStilbenes
Alternative Parents
Substituents
  • Stilbene
  • Methoxyphenol
  • Anisole
  • Phenoxy compound
  • Phenol ether
  • Resorcinol
  • Styrene
  • Methoxybenzene
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Benzenoid
  • Ether
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.64ALOGPS
logP3.24ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)9.09ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area69.92 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity73.92 m³·mol⁻¹ChemAxon
Polarizability26.92 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+158.95432859911
AllCCS[M+H-H2O]+154.94432859911
AllCCS[M+Na]+163.75732859911
AllCCS[M+NH4]+162.68332859911
AllCCS[M-H]-159.4432859911
AllCCS[M+Na-2H]-159.04832859911
AllCCS[M+HCOO]-158.7432859911
DeepCCS[M+H]+159.71330932474
DeepCCS[M-H]-157.35530932474
DeepCCS[M-2H]-190.50930932474
DeepCCS[M+Na]+165.80630932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isorhapontigenin 10V, Positive-QTOFsplash10-0a4i-0090000000-8d146302b46446b892882016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isorhapontigenin 20V, Positive-QTOFsplash10-0a4i-0490000000-d93f37ed40bb8b1d636d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isorhapontigenin 40V, Positive-QTOFsplash10-0k9i-2920000000-382f4cffe97b8e173b3a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isorhapontigenin 10V, Negative-QTOFsplash10-0a4i-0090000000-3147354735d5d663e8562016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isorhapontigenin 20V, Negative-QTOFsplash10-0a4i-0090000000-69a2d2d0db6c85bdffac2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isorhapontigenin 40V, Negative-QTOFsplash10-0006-2980000000-a650e97c610e36c31f1e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isorhapontigenin 10V, Positive-QTOFsplash10-0a4i-0090000000-1e5d9345ff81c63f5d622021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isorhapontigenin 20V, Positive-QTOFsplash10-0a70-0960000000-23d1bcb901e03aa717a12021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isorhapontigenin 40V, Positive-QTOFsplash10-00ba-1920000000-2488da30d05ff64235ed2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isorhapontigenin 10V, Negative-QTOFsplash10-0a4i-0090000000-c2a50a42dfada53572a92021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isorhapontigenin 20V, Negative-QTOFsplash10-0a4l-0190000000-89e8e2812ea0423692662021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isorhapontigenin 40V, Negative-QTOFsplash10-0a4i-0490000000-02d3d95119e4b70a01ce2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008478
KNApSAcK IDNot Available
Chemspider ID10298686
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21681009
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available