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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:20:34 UTC

Update Date

2022-03-07 02:56:01 UTC

HMDB ID

HMDB0038994

Secondary Accession Numbers

HMDB38994

Metabolite Identification

Common Name

Ginsenoyne C

Description

Ginsenoyne C belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Thus, ginsenoyne C is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on Ginsenoyne C.

Structure

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

HMDB0038994
     RDKit          3D
Ginsenoyne C
 44 43  0  0  0  0  0  0  0  0999 V2000
    7.1781   -0.6729    1.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   -0.2693    1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9400    0.8147    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2916    0.3297   -1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8699   -0.1716   -0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9964    0.8945   -0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5888    0.5007   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8180    0.0250   -1.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3549   -1.1015   -1.8303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101   -0.3103   -0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2768   -0.5963   -2.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2265    0.7846   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302    0.3446    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7676    0.0069    0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1073   -0.3777    0.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2569   -0.6876    0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6603   -1.0448    1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8747   -1.1589    2.4940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5928   -0.0272    0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2229    0.7392   -0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1078   -0.2012    1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772   -1.4590    2.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1222   -0.7758    1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9720    1.1087   -0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4179    1.7009    0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3451    1.0841   -1.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8729   -0.5563   -1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5054   -0.4381   -1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9581   -1.0497   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    1.8012   -0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4298    1.2635    0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6316   -0.2938    0.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0852    1.4002    0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153    0.8747   -1.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782   -1.8571   -1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342   -1.2283   -0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096   -1.5587   -2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029    1.7624   -0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332    0.8693    0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8997   -2.0026    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1477   -0.7080    3.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5680    0.0860    1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2327    0.6485   -0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8568    1.5071   -0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  3  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  3
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
M  END


  Mrv0541 05061310462D          

 20 19  0  0  0  0            999 V2000
    3.8230   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2546   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5401   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6822   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1112   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8256   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8256    0.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  3  0  0  0  0
 12  9  3  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  4  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038994

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CCCCCC=C)C(O)CC#CC#CC(O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h3-4,15-20H,1-2,5-7,10,13-14H2

> <INCHI_KEY>
WNVDKDQMWFSCPI-UHFFFAOYSA-N

> <FORMULA>
C17H24O3

> <MOLECULAR_WEIGHT>
276.3707

> <EXACT_MASS>
276.172544634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.87172664885233

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
heptadeca-1,16-dien-4,6-diyne-3,9,10-triol

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
3.0463048233333323

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.812265652785989

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.139141287185904

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1580319393359835

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
83.22269999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptadeca-1,16-dien-4,6-diyne-3,9,10-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038994
     RDKit          3D
Ginsenoyne C
 44 43  0  0  0  0  0  0  0  0999 V2000
    7.1781   -0.6729    1.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   -0.2693    1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9400    0.8147    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2916    0.3297   -1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8699   -0.1716   -0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9964    0.8945   -0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5888    0.5007   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8180    0.0250   -1.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3549   -1.1015   -1.8303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101   -0.3103   -0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2768   -0.5963   -2.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2265    0.7846   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302    0.3446    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7676    0.0069    0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1073   -0.3777    0.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2569   -0.6876    0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6603   -1.0448    1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8747   -1.1589    2.4940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5928   -0.0272    0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2229    0.7392   -0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1078   -0.2012    1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772   -1.4590    2.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1222   -0.7758    1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9720    1.1087   -0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4179    1.7009    0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3451    1.0841   -1.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8729   -0.5563   -1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5054   -0.4381   -1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9581   -1.0497   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    1.8012   -0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4298    1.2635    0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6316   -0.2938    0.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0852    1.4002    0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153    0.8747   -1.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782   -1.8571   -1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342   -1.2283   -0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096   -1.5587   -2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029    1.7624   -0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332    0.8693    0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8997   -2.0026    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1477   -0.7080    3.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5680    0.0860    1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2327    0.6485   -0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8568    1.5071   -0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  3  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  3
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  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       7.136  -3.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.475  -0.151   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.470  -4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.142  -0.921   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.804  -3.231   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.137  -4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.471  -3.231   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.807  -2.461   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.141  -1.691   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.805  -4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.473  -3.231   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.474  -0.921   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.138  -3.231   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.139  -4.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.808  -0.151   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.472  -4.001   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.806  -3.231   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      25.808   1.389   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      16.472  -5.541   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      17.806  -1.691   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   15                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   10                                                       
CONECT    8    9   11                                                       
CONECT    9    8   12                                                       
CONECT   10    7   13                                                       
CONECT   11    8   14                                                       
CONECT   12    9   15                                                       
CONECT   13   10   16                                                       
CONECT   14   11   17                                                       
CONECT   15    4   12   18                                                  
CONECT   16   13   17   19                                                  
CONECT   17   14   16   20                                                  
CONECT   18   15                                                            
CONECT   19   16                                                            
CONECT   20   17                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0038994
HETATM    1  C1  UNL     1       7.178  -0.673   1.628  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.018  -0.269   1.144  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.940   0.815   0.138  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.292   0.330  -1.153  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.870  -0.172  -0.903  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.996   0.895  -0.342  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.589   0.501  -0.036  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.818   0.025  -1.206  1.00  0.00           C  
HETATM    9  O1  UNL     1       1.355  -1.102  -1.830  1.00  0.00           O  
HETATM   10  C9  UNL     1      -0.610  -0.310  -0.869  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.277  -0.596  -2.049  1.00  0.00           O  
HETATM   12  C10 UNL     1      -1.226   0.785  -0.082  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.630   0.345   0.174  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.768   0.007   0.391  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.107  -0.378   0.645  1.00  0.00           C  
HETATM   16  C14 UNL     1      -6.257  -0.688   0.860  1.00  0.00           C  
HETATM   17  C15 UNL     1      -7.660  -1.045   1.123  1.00  0.00           C  
HETATM   18  O3  UNL     1      -7.875  -1.159   2.494  1.00  0.00           O  
HETATM   19  C16 UNL     1      -8.593  -0.027   0.593  1.00  0.00           C  
HETATM   20  C17 UNL     1      -8.223   0.739  -0.410  1.00  0.00           C  
HETATM   21  H1  UNL     1       8.108  -0.201   1.285  1.00  0.00           H  
HETATM   22  H2  UNL     1       7.277  -1.459   2.361  1.00  0.00           H  
HETATM   23  H3  UNL     1       5.122  -0.776   1.523  1.00  0.00           H  
HETATM   24  H4  UNL     1       6.972   1.109  -0.141  1.00  0.00           H  
HETATM   25  H5  UNL     1       5.418   1.701   0.553  1.00  0.00           H  
HETATM   26  H6  UNL     1       5.345   1.084  -1.939  1.00  0.00           H  
HETATM   27  H7  UNL     1       5.873  -0.556  -1.483  1.00  0.00           H  
HETATM   28  H8  UNL     1       3.505  -0.438  -1.938  1.00  0.00           H  
HETATM   29  H9  UNL     1       3.958  -1.050  -0.242  1.00  0.00           H  
HETATM   30  H10 UNL     1       3.037   1.801  -0.997  1.00  0.00           H  
HETATM   31  H11 UNL     1       3.430   1.264   0.636  1.00  0.00           H  
HETATM   32  H12 UNL     1       1.632  -0.294   0.742  1.00  0.00           H  
HETATM   33  H13 UNL     1       1.085   1.400   0.385  1.00  0.00           H  
HETATM   34  H14 UNL     1       0.815   0.875  -1.954  1.00  0.00           H  
HETATM   35  H15 UNL     1       1.378  -1.857  -1.221  1.00  0.00           H  
HETATM   36  H16 UNL     1      -0.634  -1.228  -0.213  1.00  0.00           H  
HETATM   37  H17 UNL     1      -1.510  -1.559  -2.090  1.00  0.00           H  
HETATM   38  H18 UNL     1      -1.203   1.762  -0.600  1.00  0.00           H  
HETATM   39  H19 UNL     1      -0.733   0.869   0.932  1.00  0.00           H  
HETATM   40  H20 UNL     1      -7.900  -2.003   0.581  1.00  0.00           H  
HETATM   41  H21 UNL     1      -7.148  -0.708   3.007  1.00  0.00           H  
HETATM   42  H22 UNL     1      -9.568   0.086   1.025  1.00  0.00           H  
HETATM   43  H23 UNL     1      -7.233   0.648  -0.875  1.00  0.00           H  
HETATM   44  H24 UNL     1      -8.857   1.507  -0.849  1.00  0.00           H  
CONECT    1    2    2   21   22
CONECT    2    3   23
CONECT    3    4   24   25
CONECT    4    5   26   27
CONECT    5    6   28   29
CONECT    6    7   30   31
CONECT    7    8   32   33
CONECT    8    9   10   34
CONECT    9   35
CONECT   10   11   12   36
CONECT   11   37
CONECT   12   13   38   39
CONECT   13   14   14   14
CONECT   14   15
CONECT   15   16   16   16
CONECT   16   17
CONECT   17   18   19   40
CONECT   18   41
CONECT   19   20   20   42
CONECT   20   43   44
END

HMDB0038994
     RDKit          3D
Ginsenoyne C
 44 43  0  0  0  0  0  0  0  0999 V2000
    7.1781   -0.6729    1.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   -0.2693    1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9400    0.8147    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2916    0.3297   -1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8699   -0.1716   -0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9964    0.8945   -0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5888    0.5007   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8180    0.0250   -1.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3549   -1.1015   -1.8303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101   -0.3103   -0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2768   -0.5963   -2.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2265    0.7846   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302    0.3446    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7676    0.0069    0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1073   -0.3777    0.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2569   -0.6876    0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6603   -1.0448    1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8747   -1.1589    2.4940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5928   -0.0272    0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2229    0.7392   -0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1078   -0.2012    1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772   -1.4590    2.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1222   -0.7758    1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9720    1.1087   -0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4179    1.7009    0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3451    1.0841   -1.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8729   -0.5563   -1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5054   -0.4381   -1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9581   -1.0497   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    1.8012   -0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4298    1.2635    0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6316   -0.2938    0.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0852    1.4002    0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153    0.8747   -1.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782   -1.8571   -1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342   -1.2283   -0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096   -1.5587   -2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029    1.7624   -0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332    0.8693    0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8997   -2.0026    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1477   -0.7080    3.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5680    0.0860    1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2327    0.6485   -0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8568    1.5071   -0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  3  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  3
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₇H₂₄O₃

Average Molecular Weight

276.3707

Monoisotopic Molecular Weight

276.172544634

IUPAC Name

heptadeca-1,16-dien-4,6-diyne-3,9,10-triol

Traditional Name

heptadeca-1,16-dien-4,6-diyne-3,9,10-triol

CAS Registry Number

139163-35-2

SMILES

OC(CCCCCC=C)C(O)CC#CC#CC(O)C=C

InChI Identifier

InChI=1S/C17H24O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h3-4,15-20H,1-2,5-7,10,13-14H2

InChI Key

WNVDKDQMWFSCPI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Secondary alcohol
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0038994)
Cell membrane (HMDB: HMDB0038994)

Biofluid or Excreta

Urine (HMDB: HMDB0038994)

Cellular substructure

Extracellular (HMDB: HMDB0038994)
Membrane (HMDB: HMDB0038994)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038994)

Source

Endogenous

Endogenous (HMDB: HMDB0038994)

Plant

Plant (HMDB: HMDB0038994)

Animal

Animal (HMDB: HMDB0038994)

Exogenous

Food

Food (HMDB: HMDB0038994)

Tea

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0038994)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0038994)

Cellular process

Cell signaling (HMDB: HMDB0038994)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0038994)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038994)

Nutrient

Nutrient (HMDB: HMDB0038994)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038994)

Emulsifier (HMDB: HMDB0038994)

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	24.99 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	0.022 g/L	ALOGPS
logP	2.72	ALOGPS
logP	3.05	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	13.14	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	83.22 m³·mol⁻¹	ChemAxon
Polarizability	32.87 Å³	ChemAxon
Number of Rings	0	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]+	172.604	31661259
DarkChem	[M-H]-	171.371	31661259
DeepCCS	[M+H]+	161.54	30932474
DeepCCS	[M-H]-	159.182	30932474
DeepCCS	[M-2H]-	192.154	30932474
DeepCCS	[M+Na]+	167.634	30932474
AllCCS	[M+H]+	175.7	32859911
AllCCS	[M+H-H2O]+	172.4	32859911
AllCCS	[M+NH4]+	178.7	32859911
AllCCS	[M+Na]+	179.6	32859911
AllCCS	[M-H]-	170.8	32859911
AllCCS	[M+Na-2H]-	171.9	32859911
AllCCS	[M+HCOO]-	173.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ginsenoyne C	OC(CCCCCC=C)C(O)CC#CC#CC(O)C=C	3906.4	Standard polar	33892256
Ginsenoyne C	OC(CCCCCC=C)C(O)CC#CC#CC(O)C=C	2256.8	Standard non polar	33892256
Ginsenoyne C	OC(CCCCCC=C)C(O)CC#CC#CC(O)C=C	2418.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ginsenoyne C,1TMS,isomer #1	C=CCCCCCC(O[Si](C)(C)C)C(O)CC#CC#CC(O)C=C	2284.9	Semi standard non polar	33892256
Ginsenoyne C,1TMS,isomer #2	C=CCCCCCC(O)C(CC#CC#CC(O)C=C)O[Si](C)(C)C	2293.6	Semi standard non polar	33892256
Ginsenoyne C,1TMS,isomer #3	C=CCCCCCC(O)C(O)CC#CC#CC(C=C)O[Si](C)(C)C	2403.4	Semi standard non polar	33892256
Ginsenoyne C,2TMS,isomer #1	C=CCCCCCC(O[Si](C)(C)C)C(CC#CC#CC(O)C=C)O[Si](C)(C)C	2317.8	Semi standard non polar	33892256
Ginsenoyne C,2TMS,isomer #2	C=CCCCCCC(O[Si](C)(C)C)C(O)CC#CC#CC(C=C)O[Si](C)(C)C	2380.4	Semi standard non polar	33892256
Ginsenoyne C,2TMS,isomer #3	C=CCCCCCC(O)C(CC#CC#CC(C=C)O[Si](C)(C)C)O[Si](C)(C)C	2389.7	Semi standard non polar	33892256
Ginsenoyne C,3TMS,isomer #1	C=CCCCCCC(O[Si](C)(C)C)C(CC#CC#CC(C=C)O[Si](C)(C)C)O[Si](C)(C)C	2394.2	Semi standard non polar	33892256
Ginsenoyne C,1TBDMS,isomer #1	C=CCCCCCC(O[Si](C)(C)C(C)(C)C)C(O)CC#CC#CC(O)C=C	2524.3	Semi standard non polar	33892256
Ginsenoyne C,1TBDMS,isomer #2	C=CCCCCCC(O)C(CC#CC#CC(O)C=C)O[Si](C)(C)C(C)(C)C	2532.1	Semi standard non polar	33892256
Ginsenoyne C,1TBDMS,isomer #3	C=CCCCCCC(O)C(O)CC#CC#CC(C=C)O[Si](C)(C)C(C)(C)C	2624.8	Semi standard non polar	33892256
Ginsenoyne C,2TBDMS,isomer #1	C=CCCCCCC(O[Si](C)(C)C(C)(C)C)C(CC#CC#CC(O)C=C)O[Si](C)(C)C(C)(C)C	2788.2	Semi standard non polar	33892256
Ginsenoyne C,2TBDMS,isomer #2	C=CCCCCCC(O[Si](C)(C)C(C)(C)C)C(O)CC#CC#CC(C=C)O[Si](C)(C)C(C)(C)C	2837.2	Semi standard non polar	33892256
Ginsenoyne C,2TBDMS,isomer #3	C=CCCCCCC(O)C(CC#CC#CC(C=C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2844.5	Semi standard non polar	33892256
Ginsenoyne C,3TBDMS,isomer #1	C=CCCCCCC(O[Si](C)(C)C(C)(C)C)C(CC#CC#CC(C=C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3069.5	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 - Ginsenoyne C GC-MS (Non-derivatized) - 70eV, Positive	splash10-052b-4930000000-beefd4f3a3159259ca02	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoyne C GC-MS (3 TMS) - 70eV, Positive	splash10-004i-9222600000-e51c5c19b9f9e47a0172	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoyne C GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoyne C 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 - Ginsenoyne C 10V, Positive-QTOF	splash10-056r-0290000000-088e07d1611cf148817b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne C 20V, Positive-QTOF	splash10-014j-7920000000-2293be817f5525e99857	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne C 40V, Positive-QTOF	splash10-0k97-9200000000-f9853046265c74c211c3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne C 10V, Negative-QTOF	splash10-004i-0290000000-2a1c7fee59ea3dc7ea8a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne C 20V, Negative-QTOF	splash10-056s-2930000000-2c1b9886cc225c0b1421	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne C 40V, Negative-QTOF	splash10-0a4i-9800000000-79c89c98638c31e4ac19	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne C 10V, Negative-QTOF	splash10-004i-0390000000-b46b62927941bc4412d8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne C 20V, Negative-QTOF	splash10-05r0-2940000000-04083b86177fe0fc479f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne C 40V, Negative-QTOF	splash10-0694-5900000000-0485a0316ff98d3a6fa6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne C 10V, Positive-QTOF	splash10-05r0-0390000000-7fd2afcab92c8ef68544	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne C 20V, Positive-QTOF	splash10-0gi3-5970000000-86dd4f84760382708210	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne C 40V, Positive-QTOF	splash10-0n29-9700000000-4a0e55f003f6e1c58b3b	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB018482

KNApSAcK ID

Not Available

Chemspider ID

4476452

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5317634

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1873301

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Ginsenoyne C (HMDB0038994)

MOL for HMDB0038994 (Ginsenoyne C)

3D MOL for HMDB0038994 (Ginsenoyne C)

3D SDF for HMDB0038994 (Ginsenoyne C)

3D-SDF for HMDB0038994 (Ginsenoyne C)

PDB for HMDB0038994 (Ginsenoyne C)

3D PDB for HMDB0038994 (Ginsenoyne C)

SMILES for HMDB0038994 (Ginsenoyne C)

INCHI for HMDB0038994 (Ginsenoyne C)

Structure for HMDB0038994 (Ginsenoyne C)

3D Structure for HMDB0038994 (Ginsenoyne C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra