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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:50:19 UTC

Update Date

2022-03-07 02:55:24 UTC

HMDB ID

HMDB0037586

Secondary Accession Numbers

HMDB37586

Metabolite Identification

Common Name

Gancaonin V

Description

Gancaonin V belongs to the class of organic compounds known as hydrophenanthrenes. These are a phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation. Gancaonin V has been detected, but not quantified in, herbs and spices. This could make gancaonin V a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Gancaonin V.

Structure

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

HMDB0037586
     RDKit          3D
Gancaonin V
 43 45  0  0  0  0  0  0  0  0999 V2000
   -4.9832    0.0186    1.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2986   -0.2530    0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1492   -0.3826   -0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0011   -0.3987    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2425   -0.6623   -0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0693    0.2701   -0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475    1.5612   -1.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4942    2.0950   -1.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339    2.4144   -1.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207    1.9875   -0.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1368    2.8902   -0.8584 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2645    0.6491   -0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901   -0.1965   -0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2749   -1.6058   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5745   -2.1374    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107   -1.2219    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9553   -1.7363    0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0559   -0.9149    0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3005   -1.4618    1.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9397    0.3945    0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0095    1.2648    0.2803 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6818    0.9068   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5649    0.1145   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8126    0.7376    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863    0.5761    2.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3660   -0.8932    2.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0713   -0.9374   -0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7401   -0.9881   -1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4537    0.6061   -1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.3273    1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8384   -0.4110   -1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9821   -1.7136   -0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3330    1.5621   -1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3229    3.4407   -1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9813    3.8397   -1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0256   -2.1993   -1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5554   -1.8306    0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660   -3.0862   -0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   -2.4527    1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0495   -2.7663    0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1349   -0.9135    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9126    2.2331    0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154    1.9285   -0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 13  6  1  0
 23 16  1  0
 23 12  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  8 33  1  0
  9 34  1  0
 11 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 17 40  1  0
 19 41  1  0
 21 42  1  0
 22 43  1  0
M  END

  Mrv0541 05061309522D          

 23 25  0  0  0  0            999 V2000
   -0.9355   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  2  0  0  0  0
 11  4  1  0  0  0  0
 11  7  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 13 12  2  0  0  0  0
 14  8  2  0  0  0  0
 14 11  1  0  0  0  0
 15  9  2  0  0  0  0
 15 12  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 17 16  2  0  0  0  0
 18  9  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
 19 18  2  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037586

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C2CCC3=CC(O)=C(O)C=C3C2=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O4/c1-10(2)3-5-12-13-6-4-11-7-16(21)17(22)8-14(11)19(13)18(23)9-15(12)20/h3,7-9,20-23H,4-6H2,1-2H3

> <INCHI_KEY>
UEXOPXIMQJMWKA-UHFFFAOYSA-N

> <FORMULA>
C19H20O4

> <MOLECULAR_WEIGHT>
312.3597

> <EXACT_MASS>
312.136159128

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.43169647510334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-(3-methylbut-2-en-1-yl)-9,10-dihydrophenanthrene-2,3,5,7-tetrol

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
4.697893766666667

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.53102963528774

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.875782678905034

> <JCHEM_PKA_STRONGEST_BASIC>
-5.708636967674384

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
91.64079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(3-methylbut-2-en-1-yl)-9,10-dihydrophenanthrene-2,3,5,7-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037586
     RDKit          3D
Gancaonin V
 43 45  0  0  0  0  0  0  0  0999 V2000
   -4.9832    0.0186    1.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2986   -0.2530    0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1492   -0.3826   -0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0011   -0.3987    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2425   -0.6623   -0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0693    0.2701   -0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475    1.5612   -1.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4942    2.0950   -1.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339    2.4144   -1.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207    1.9875   -0.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1368    2.8902   -0.8584 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2645    0.6491   -0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901   -0.1965   -0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2749   -1.6058   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5745   -2.1374    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107   -1.2219    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9553   -1.7363    0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0559   -0.9149    0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3005   -1.4618    1.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9397    0.3945    0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0095    1.2648    0.2803 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6818    0.9068   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5649    0.1145   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8126    0.7376    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863    0.5761    2.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3660   -0.8932    2.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0713   -0.9374   -0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7401   -0.9881   -1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4537    0.6061   -1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.3273    1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8384   -0.4110   -1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9821   -1.7136   -0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3330    1.5621   -1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3229    3.4407   -1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9813    3.8397   -1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0256   -2.1993   -1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5554   -1.8306    0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660   -3.0862   -0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   -2.4527    1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0495   -2.7663    0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1349   -0.9135    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9126    2.2331    0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154    1.9285   -0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 13  6  1  0
 23 16  1  0
 23 12  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  8 33  1  0
  9 34  1  0
 11 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 17 40  1  0
 19 41  1  0
 21 42  1  0
 22 43  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      -1.746  -4.565   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.206  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.516  -3.231   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.034   0.770   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       7.494   3.437   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.874   3.437   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3    5   10                                                       
CONECT    4    6   11                                                       
CONECT    5    3   12                                                       
CONECT    6    4   13                                                       
CONECT    7   11   16                                                       
CONECT    8   14   17                                                       
CONECT    9   15   18                                                       
CONECT   10    1    2    3                                                  
CONECT   11    4    7   14                                                  
CONECT   12    5   13   15                                                  
CONECT   13    6   12   19                                                  
CONECT   14    8   11   19                                                  
CONECT   15    9   12   20                                                  
CONECT   16    7   17   21                                                  
CONECT   17    8   16   22                                                  
CONECT   18    9   19   23                                                  
CONECT   19   13   14   18                                                  
CONECT   20   15                                                            
CONECT   21   16                                                            
CONECT   22   17                                                            
CONECT   23   18                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0037586
HETATM    1  C1  UNL     1      -4.983   0.019   1.817  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.299  -0.253   0.503  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.149  -0.383  -0.683  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.001  -0.399   0.471  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.243  -0.662  -0.769  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.069   0.270  -0.804  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.248   1.561  -1.164  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.494   2.095  -1.537  1.00  0.00           O  
HETATM    9  C8  UNL     1      -0.134   2.414  -1.169  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.121   1.988  -0.823  1.00  0.00           C  
HETATM   11  O2  UNL     1       2.137   2.890  -0.858  1.00  0.00           O  
HETATM   12  C10 UNL     1       1.264   0.649  -0.459  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.190  -0.197  -0.449  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.275  -1.606  -0.088  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.575  -2.137   0.343  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.711  -1.222   0.310  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.955  -1.736   0.679  1.00  0.00           C  
HETATM   18  C16 UNL     1       5.056  -0.915   0.671  1.00  0.00           C  
HETATM   19  O3  UNL     1       6.301  -1.462   1.047  1.00  0.00           O  
HETATM   20  C17 UNL     1       4.940   0.395   0.307  1.00  0.00           C  
HETATM   21  O4  UNL     1       6.009   1.265   0.280  1.00  0.00           O  
HETATM   22  C18 UNL     1       3.682   0.907  -0.064  1.00  0.00           C  
HETATM   23  C19 UNL     1       2.565   0.115  -0.067  1.00  0.00           C  
HETATM   24  H1  UNL     1      -5.813   0.738   1.585  1.00  0.00           H  
HETATM   25  H2  UNL     1      -4.286   0.576   2.477  1.00  0.00           H  
HETATM   26  H3  UNL     1      -5.366  -0.893   2.280  1.00  0.00           H  
HETATM   27  H4  UNL     1      -6.071  -0.937  -0.353  1.00  0.00           H  
HETATM   28  H5  UNL     1      -4.740  -0.988  -1.503  1.00  0.00           H  
HETATM   29  H6  UNL     1      -5.454   0.606  -1.132  1.00  0.00           H  
HETATM   30  H7  UNL     1      -2.400  -0.327   1.405  1.00  0.00           H  
HETATM   31  H8  UNL     1      -2.838  -0.411  -1.689  1.00  0.00           H  
HETATM   32  H9  UNL     1      -1.982  -1.714  -0.797  1.00  0.00           H  
HETATM   33  H10 UNL     1      -3.333   1.562  -1.575  1.00  0.00           H  
HETATM   34  H11 UNL     1      -0.323   3.441  -1.463  1.00  0.00           H  
HETATM   35  H12 UNL     1       1.981   3.840  -1.127  1.00  0.00           H  
HETATM   36  H13 UNL     1      -0.026  -2.199  -1.008  1.00  0.00           H  
HETATM   37  H14 UNL     1      -0.555  -1.831   0.652  1.00  0.00           H  
HETATM   38  H15 UNL     1       1.866  -3.086  -0.175  1.00  0.00           H  
HETATM   39  H16 UNL     1       1.467  -2.453   1.427  1.00  0.00           H  
HETATM   40  H17 UNL     1       4.049  -2.766   0.965  1.00  0.00           H  
HETATM   41  H18 UNL     1       7.135  -0.914   1.061  1.00  0.00           H  
HETATM   42  H19 UNL     1       5.913   2.233   0.009  1.00  0.00           H  
HETATM   43  H20 UNL     1       3.615   1.929  -0.344  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    4    4
CONECT    3   27   28   29
CONECT    4    5   30
CONECT    5    6   31   32
CONECT    6    7    7   13
CONECT    7    8    9
CONECT    8   33
CONECT    9   10   10   34
CONECT   10   11   12
CONECT   11   35
CONECT   12   13   13   23
CONECT   13   14
CONECT   14   15   36   37
CONECT   15   16   38   39
CONECT   16   17   17   23
CONECT   17   18   40
CONECT   18   19   20   20
CONECT   19   41
CONECT   20   21   22
CONECT   21   42
CONECT   22   23   23   43
END

HMDB0037586
     RDKit          3D
Gancaonin V
 43 45  0  0  0  0  0  0  0  0999 V2000
   -4.9832    0.0186    1.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2986   -0.2530    0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1492   -0.3826   -0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0011   -0.3987    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2425   -0.6623   -0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0693    0.2701   -0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475    1.5612   -1.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4942    2.0950   -1.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339    2.4144   -1.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207    1.9875   -0.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1368    2.8902   -0.8584 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2645    0.6491   -0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901   -0.1965   -0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2749   -1.6058   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5745   -2.1374    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107   -1.2219    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9553   -1.7363    0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0559   -0.9149    0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3005   -1.4618    1.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9397    0.3945    0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0095    1.2648    0.2803 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6818    0.9068   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5649    0.1145   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8126    0.7376    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863    0.5761    2.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3660   -0.8932    2.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0713   -0.9374   -0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7401   -0.9881   -1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4537    0.6061   -1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.3273    1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8384   -0.4110   -1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9821   -1.7136   -0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3330    1.5621   -1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3229    3.4407   -1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9813    3.8397   -1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0256   -2.1993   -1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5554   -1.8306    0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660   -3.0862   -0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   -2.4527    1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0495   -2.7663    0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1349   -0.9135    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9126    2.2331    0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154    1.9285   -0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 13  6  1  0
 23 16  1  0
 23 12  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  8 33  1  0
  9 34  1  0
 11 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 17 40  1  0
 19 41  1  0
 21 42  1  0
 22 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Isopentenyl-2,4,6,7-tetrahydroxy-9,10-dihydrophenanthrene	HMDB

Chemical Formula

C₁₉H₂₀O₄

Average Molecular Weight

312.3597

Monoisotopic Molecular Weight

312.136159128

IUPAC Name

8-(3-methylbut-2-en-1-yl)-9,10-dihydrophenanthrene-2,3,5,7-tetrol

Traditional Name

8-(3-methylbut-2-en-1-yl)-9,10-dihydrophenanthrene-2,3,5,7-tetrol

CAS Registry Number

134958-57-9

SMILES

CC(C)=CCC1=C2CCC3=CC(O)=C(O)C=C3C2=C(O)C=C1O

InChI Identifier

InChI=1S/C19H20O4/c1-10(2)3-5-12-13-6-4-11-7-16(21)17(22)8-14(11)19(13)18(23)9-15(12)20/h3,7-9,20-23H,4-6H2,1-2H3

InChI Key

UEXOPXIMQJMWKA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrophenanthrenes. These are a phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Hydrophenanthrenes

Direct Parent

Hydrophenanthrenes

Alternative Parents

Substituents

Hydrophenanthrene
1-naphthol
2-naphthol
Naphthalene
1-hydroxy-2-unsubstituted benzenoid
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0037586)
Cell membrane (HMDB: HMDB0037586)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037586)

Source

Exogenous

Exogenous (HMDB: HMDB0037586)

Food

Food (HMDB: HMDB0037586)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0037586)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037586)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	170 - 173 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.12 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	0.019 g/L	ALOGPS
logP	3.01	ALOGPS
logP	4.7	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	8.88	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.92 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	91.64 m³·mol⁻¹	ChemAxon
Polarizability	34.43 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	175.852	31661259
DarkChem	[M-H]-	173.999	31661259
DeepCCS	[M+H]+	174.418	30932474
DeepCCS	[M-H]-	172.06	30932474
DeepCCS	[M-2H]-	205.64	30932474
DeepCCS	[M+Na]+	180.867	30932474
AllCCS	[M+H]+	175.2	32859911
AllCCS	[M+H-H2O]+	171.8	32859911
AllCCS	[M+NH4]+	178.2	32859911
AllCCS	[M+Na]+	179.1	32859911
AllCCS	[M-H]-	178.7	32859911
AllCCS	[M+Na-2H]-	178.2	32859911
AllCCS	[M+HCOO]-	177.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gancaonin V	CC(C)=CCC1=C2CCC3=CC(O)=C(O)C=C3C2=C(O)C=C1O	4798.7	Standard polar	33892256
Gancaonin V	CC(C)=CCC1=C2CCC3=CC(O)=C(O)C=C3C2=C(O)C=C1O	3020.9	Standard non polar	33892256
Gancaonin V	CC(C)=CCC1=C2CCC3=CC(O)=C(O)C=C3C2=C(O)C=C1O	3197.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gancaonin V,1TMS,isomer #1	CC(C)=CCC1=C(O)C=C(O)C2=C1CCC1=CC(O[Si](C)(C)C)=C(O)C=C12	3057.6	Semi standard non polar	33892256
Gancaonin V,1TMS,isomer #2	CC(C)=CCC1=C(O)C=C(O)C2=C1CCC1=CC(O)=C(O[Si](C)(C)C)C=C12	3019.0	Semi standard non polar	33892256
Gancaonin V,1TMS,isomer #3	CC(C)=CCC1=C(O)C=C(O[Si](C)(C)C)C2=C1CCC1=CC(O)=C(O)C=C12	3040.4	Semi standard non polar	33892256
Gancaonin V,1TMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C)C=C(O)C2=C1CCC1=CC(O)=C(O)C=C12	3012.8	Semi standard non polar	33892256
Gancaonin V,2TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=C(O)C2=C1CCC1=CC(O[Si](C)(C)C)=C(O)C=C12	2877.3	Semi standard non polar	33892256
Gancaonin V,2TMS,isomer #2	CC(C)=CCC1=C(O)C=C(O[Si](C)(C)C)C2=C1CCC1=CC(O[Si](C)(C)C)=C(O)C=C12	2885.2	Semi standard non polar	33892256
Gancaonin V,2TMS,isomer #3	CC(C)=CCC1=C(O)C=C(O)C2=C1CCC1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C12	2903.5	Semi standard non polar	33892256
Gancaonin V,2TMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C)C=C(O)C2=C1CCC1=CC(O)=C(O[Si](C)(C)C)C=C12	2853.6	Semi standard non polar	33892256
Gancaonin V,2TMS,isomer #5	CC(C)=CCC1=C(O)C=C(O[Si](C)(C)C)C2=C1CCC1=CC(O)=C(O[Si](C)(C)C)C=C12	2894.8	Semi standard non polar	33892256
Gancaonin V,2TMS,isomer #6	CC(C)=CCC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1CCC1=CC(O)=C(O)C=C12	2865.1	Semi standard non polar	33892256
Gancaonin V,3TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1CCC1=CC(O[Si](C)(C)C)=C(O)C=C12	2854.9	Semi standard non polar	33892256
Gancaonin V,3TMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C)C=C(O)C2=C1CCC1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C12	2826.2	Semi standard non polar	33892256
Gancaonin V,3TMS,isomer #3	CC(C)=CCC1=C(O)C=C(O[Si](C)(C)C)C2=C1CCC1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C12	2854.0	Semi standard non polar	33892256
Gancaonin V,3TMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1CCC1=CC(O)=C(O[Si](C)(C)C)C=C12	2850.9	Semi standard non polar	33892256
Gancaonin V,4TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1CCC1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C12	2885.4	Semi standard non polar	33892256
Gancaonin V,1TBDMS,isomer #1	CC(C)=CCC1=C(O)C=C(O)C2=C1CCC1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C12	3344.3	Semi standard non polar	33892256
Gancaonin V,1TBDMS,isomer #2	CC(C)=CCC1=C(O)C=C(O)C2=C1CCC1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C12	3309.7	Semi standard non polar	33892256
Gancaonin V,1TBDMS,isomer #3	CC(C)=CCC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1CCC1=CC(O)=C(O)C=C12	3312.9	Semi standard non polar	33892256
Gancaonin V,1TBDMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1CCC1=CC(O)=C(O)C=C12	3304.6	Semi standard non polar	33892256
Gancaonin V,2TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1CCC1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C12	3423.4	Semi standard non polar	33892256
Gancaonin V,2TBDMS,isomer #2	CC(C)=CCC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1CCC1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C12	3417.0	Semi standard non polar	33892256
Gancaonin V,2TBDMS,isomer #3	CC(C)=CCC1=C(O)C=C(O)C2=C1CCC1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C12	3459.1	Semi standard non polar	33892256
Gancaonin V,2TBDMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1CCC1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C12	3382.5	Semi standard non polar	33892256
Gancaonin V,2TBDMS,isomer #5	CC(C)=CCC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1CCC1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C12	3413.4	Semi standard non polar	33892256
Gancaonin V,2TBDMS,isomer #6	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2=C1CCC1=CC(O)=C(O)C=C12	3393.7	Semi standard non polar	33892256
Gancaonin V,3TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2=C1CCC1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C12	3531.8	Semi standard non polar	33892256
Gancaonin V,3TBDMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1CCC1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C12	3512.7	Semi standard non polar	33892256
Gancaonin V,3TBDMS,isomer #3	CC(C)=CCC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1CCC1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C12	3535.6	Semi standard non polar	33892256
Gancaonin V,3TBDMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2=C1CCC1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C12	3523.6	Semi standard non polar	33892256
Gancaonin V,4TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2=C1CCC1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C12	3653.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Gancaonin V GC-MS (Non-derivatized) - 70eV, Positive	splash10-0535-2090000000-cefc67aa6229ad6b0df8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gancaonin V GC-MS (4 TMS) - 70eV, Positive	splash10-000i-1000190000-5c8236522106244cd654	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gancaonin V 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 - Gancaonin V 10V, Positive-QTOF	splash10-03di-0049000000-039a9ebb2e93e78f000d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin V 20V, Positive-QTOF	splash10-0bt9-2492000000-6cc96fb7704152c231d4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin V 40V, Positive-QTOF	splash10-0f79-6690000000-3a250572e1f06d5a6176	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin V 10V, Negative-QTOF	splash10-03di-0009000000-965d65e89c56d434c3d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin V 20V, Negative-QTOF	splash10-03di-0039000000-b184f546715c1013ba06	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin V 40V, Negative-QTOF	splash10-0006-1190000000-bd0a6318973507fb7424	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin V 10V, Negative-QTOF	splash10-03di-0009000000-1436f13e3f3f2b9feffe	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin V 20V, Negative-QTOF	splash10-03di-0029000000-fa3b581581ba1a8d9cb2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin V 40V, Negative-QTOF	splash10-004i-0090000000-230de61e9045ce6ad074	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin V 10V, Positive-QTOF	splash10-0a4i-0091000000-24dbc4b471b3cb0ae6d8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin V 20V, Positive-QTOF	splash10-0a4i-0091000000-205e500f30f6572a73d5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin V 40V, Positive-QTOF	splash10-01p9-2970000000-f3d5af8f29e70a627e84	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

FDB016690

KNApSAcK ID

C00015194

Chemspider ID

421878

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

480817

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1862481

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 Gancaonin V (HMDB0037586)

MOL for HMDB0037586 (Gancaonin V)

3D MOL for HMDB0037586 (Gancaonin V)

3D SDF for HMDB0037586 (Gancaonin V)

3D-SDF for HMDB0037586 (Gancaonin V)

PDB for HMDB0037586 (Gancaonin V)

3D PDB for HMDB0037586 (Gancaonin V)

SMILES for HMDB0037586 (Gancaonin V)

INCHI for HMDB0037586 (Gancaonin V)

Structure for HMDB0037586 (Gancaonin V)

3D Structure for HMDB0037586 (Gancaonin V)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra