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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:31:57 UTC

Update Date

2022-03-07 02:54:32 UTC

HMDB ID

HMDB0035522

Secondary Accession Numbers

HMDB35522

Metabolite Identification

Common Name

Ginsenoyne M

Description

Ginsenoyne M belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms). Ginsenoyne M has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make ginsenoyne m a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Ginsenoyne M.

Structure

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


  Mrv0541 02241217372D          

 34 37  0  0  0  0            999 V2000
    2.5548   -1.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5548   -0.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2691   -0.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819   -0.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819   -1.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2691   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6948   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4091   -0.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4091   -1.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1219   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4260    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2516    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5517   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819    0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8378   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222    0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0622    0.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END

HMDB0035522
     RDKit          3D
Ginsenoyne M
 80 83  0  0  0  0  0  0  0  0999 V2000
   10.5871   -0.2231    2.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0389   -1.3240    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6219    2.8597   -0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2190    2.4523   -0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 76  1  0
 31 77  1  0
 33 78  1  0
 33 79  1  0
 33 80  1  0
M  END


  Mrv0541 02241217372D          

 34 37  0  0  0  0            999 V2000
    2.5548   -1.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5548   -0.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 20 21  3  0  0  0  0
 21 22  1  0  0  0  0
 22 23  3  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035522

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC1OC1CC#CC#CC1=CCC2CC\C(C)=C3\CC(C)(C)C3CCC2(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C32H46O2/c1-6-7-8-9-12-15-29-30(33-29)16-13-10-11-14-26-20-19-25-18-17-24(2)27-23-31(3,4)28(27)21-22-32(25,5)34-26/h20,25,28-30H,6-9,12,15-19,21-23H2,1-5H3/b27-24-

> <INCHI_KEY>
UZINSQVBXBQDEQ-PNHLSOANSA-N

> <FORMULA>
C32H46O2

> <MOLECULAR_WEIGHT>
462.7064

> <EXACT_MASS>
462.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
60.205106515558136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7Z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diyn-1-yl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.0⁴,⁷]pentadeca-7,13-diene

> <ALOGPS_LOGP>
8.30

> <JCHEM_LOGP>
8.376338559333334

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.631011415406157

> <JCHEM_PKA_STRONGEST_BASIC>
-4.133338508050395

> <JCHEM_POLAR_SURFACE_AREA>
21.759999999999998

> <JCHEM_REFRACTIVITY>
144.99749999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7Z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diyn-1-yl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.0⁴,⁷]pentadeca-7,13-diene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0035522
     RDKit          3D
Ginsenoyne M
 80 83  0  0  0  0  0  0  0  0999 V2000
   10.5871   -0.2231    2.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0389   -1.3240    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1262   -1.7758    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8342   -2.3648    0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6902   -1.7702    1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9873   -0.5883    0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7602    0.6783    0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9075    1.8074   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4541    1.5302   -1.4113 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4607    1.6262   -0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6219    2.8597   -0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2190    2.4523   -0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651    2.1204   -0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7204    1.7385   -0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369    1.4078   -1.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7931    1.0262   -1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0978    0.2624   -2.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4606   -0.1627   -2.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4876    0.2040   -1.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8286    0.2467   -2.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9024   -0.5408   -1.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4091   -1.5746   -0.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0834   -2.9709   -1.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2522   -1.2578    0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8427   -1.7239    1.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7735   -0.6293    2.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2205    0.0658    3.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1668   -1.1537    2.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5207    0.0826    1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2313    0.9159    1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1479    1.8904   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1526    1.5410   -1.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1452    2.6494   -2.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8425    1.4337   -0.6086 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4511    0.1301    2.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7758   -0.4203    2.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4333    0.7021    1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4404   -2.2026    1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938   -0.9405    0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1272   -0.9880   -0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7146   -2.6107   -0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4471   -2.8472   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0285   -3.3709    0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8433   -2.5836    1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8923   -1.5206    2.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5122   -0.8247   -0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1024   -0.4069    1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6583    0.6165   -0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0935    1.0232    1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2874    2.8165    0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9912    0.6316   -0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6815    3.4387    0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9593    3.5587   -1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3043   -0.0792   -3.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208   -1.2866   -2.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7511    0.2931   -3.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4022   -0.5547   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7662   -0.1322   -3.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1695    1.3171   -2.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5718   -1.0566   -2.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6173    0.1716   -1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5410   -2.8382   -2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9812   -3.5564   -1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4048   -3.4656   -0.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7812   -1.5621    1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1405   -2.7442    2.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1304   -0.0612    3.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5401    1.1290    3.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6983   -0.4168    4.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2370   -1.6396    3.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9436   -0.3648    2.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3282   -1.9766    1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3957    0.6246    0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3584    0.2371    1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2645    1.4769    2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1442    2.0548   -0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8479    2.9077    0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3078    2.2389   -3.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8967    3.4397   -1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1661    3.1636   -2.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 10  8  1  0
 34 16  1  0
 32 19  1  0
 29 24  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 17 54  1  0
 18 55  1  0
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 20 59  1  0
 21 60  1  0
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 23 62  1  0
 23 63  1  0
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 25 66  1  0
 27 67  1  0
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 30 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 33 78  1  0
 33 79  1  0
 33 80  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       4.769  -2.315   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.769  -0.773   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.102  -0.003   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       7.433  -0.773   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.433  -2.315   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.102  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.764  -0.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.097  -0.773   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.097  -2.315   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.428  -0.003   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.761  -0.773   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.761  -2.315   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.428  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.097  -0.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.761   0.768   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.995   2.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.536   2.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.097  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.433   0.768   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.431  -0.003   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.095   0.768   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.757   1.539   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.582   2.309   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.920   3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.925   2.309   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.774   2.309   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.849   0.681   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -6.105   3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.438   2.309   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.769   3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -10.102   2.309   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -11.433   3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -12.763   2.309   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -14.097   3.080   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7   19                                             
CONECT    5    4    6    9                                                  
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7   10                                                       
CONECT    9    5   13                                                       
CONECT   10    8   11   15                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11   13   18                                                  
CONECT   13    9   12                                                       
CONECT   14   11   15                                                       
CONECT   15   10   14   16   17                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   12                                                            
CONECT   19    4                                                            
CONECT   20    2   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   27   28                                                  
CONECT   27   25   26                                                       
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0035522
HETATM    1  C1  UNL     1      10.587  -0.223   2.100  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.039  -1.324   1.217  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.126  -1.776   0.152  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.834  -2.365   0.429  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.690  -1.770   1.092  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.987  -0.588   0.542  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.760   0.678   0.458  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.907   1.807  -0.135  1.00  0.00           C  
HETATM    9  O1  UNL     1       6.454   1.530  -1.411  1.00  0.00           O  
HETATM   10  C9  UNL     1       5.461   1.626  -0.311  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.622   2.860  -0.331  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.219   2.452  -0.515  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.065   2.120  -0.689  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.720   1.739  -0.916  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.437   1.408  -1.136  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.793   1.026  -1.419  1.00  0.00           C  
HETATM   17  C16 UNL     1      -2.098   0.262  -2.475  1.00  0.00           C  
HETATM   18  C17 UNL     1      -3.461  -0.163  -2.819  1.00  0.00           C  
HETATM   19  C18 UNL     1      -4.488   0.204  -1.769  1.00  0.00           C  
HETATM   20  C19 UNL     1      -5.829   0.247  -2.457  1.00  0.00           C  
HETATM   21  C20 UNL     1      -6.902  -0.541  -1.780  1.00  0.00           C  
HETATM   22  C21 UNL     1      -6.409  -1.575  -0.839  1.00  0.00           C  
HETATM   23  C22 UNL     1      -6.083  -2.971  -1.310  1.00  0.00           C  
HETATM   24  C23 UNL     1      -6.252  -1.258   0.441  1.00  0.00           C  
HETATM   25  C24 UNL     1      -5.843  -1.724   1.817  1.00  0.00           C  
HETATM   26  C25 UNL     1      -6.773  -0.629   2.339  1.00  0.00           C  
HETATM   27  C26 UNL     1      -6.221   0.066   3.545  1.00  0.00           C  
HETATM   28  C27 UNL     1      -8.167  -1.154   2.473  1.00  0.00           C  
HETATM   29  C28 UNL     1      -6.521   0.083   1.017  1.00  0.00           C  
HETATM   30  C29 UNL     1      -5.231   0.916   1.046  1.00  0.00           C  
HETATM   31  C30 UNL     1      -5.148   1.890  -0.077  1.00  0.00           C  
HETATM   32  C31 UNL     1      -4.153   1.541  -1.138  1.00  0.00           C  
HETATM   33  C32 UNL     1      -4.145   2.649  -2.169  1.00  0.00           C  
HETATM   34  O2  UNL     1      -2.843   1.434  -0.609  1.00  0.00           O  
HETATM   35  H1  UNL     1      11.451   0.130   2.773  1.00  0.00           H  
HETATM   36  H2  UNL     1       9.776  -0.420   2.794  1.00  0.00           H  
HETATM   37  H3  UNL     1      10.433   0.702   1.463  1.00  0.00           H  
HETATM   38  H4  UNL     1      11.440  -2.203   1.811  1.00  0.00           H  
HETATM   39  H5  UNL     1      11.994  -0.941   0.719  1.00  0.00           H  
HETATM   40  H6  UNL     1      10.127  -0.988  -0.667  1.00  0.00           H  
HETATM   41  H7  UNL     1      10.715  -2.611  -0.420  1.00  0.00           H  
HETATM   42  H8  UNL     1       8.447  -2.847  -0.573  1.00  0.00           H  
HETATM   43  H9  UNL     1       9.028  -3.371   0.990  1.00  0.00           H  
HETATM   44  H10 UNL     1       6.843  -2.584   1.181  1.00  0.00           H  
HETATM   45  H11 UNL     1       7.892  -1.521   2.188  1.00  0.00           H  
HETATM   46  H12 UNL     1       6.512  -0.825  -0.471  1.00  0.00           H  
HETATM   47  H13 UNL     1       6.102  -0.407   1.251  1.00  0.00           H  
HETATM   48  H14 UNL     1       8.658   0.617  -0.155  1.00  0.00           H  
HETATM   49  H15 UNL     1       8.094   1.023   1.488  1.00  0.00           H  
HETATM   50  H16 UNL     1       7.287   2.817   0.121  1.00  0.00           H  
HETATM   51  H17 UNL     1       4.991   0.632  -0.187  1.00  0.00           H  
HETATM   52  H18 UNL     1       4.682   3.439   0.635  1.00  0.00           H  
HETATM   53  H19 UNL     1       4.959   3.559  -1.129  1.00  0.00           H  
HETATM   54  H20 UNL     1      -1.304  -0.079  -3.136  1.00  0.00           H  
HETATM   55  H21 UNL     1      -3.421  -1.287  -2.925  1.00  0.00           H  
HETATM   56  H22 UNL     1      -3.751   0.293  -3.784  1.00  0.00           H  
HETATM   57  H23 UNL     1      -4.402  -0.555  -0.981  1.00  0.00           H  
HETATM   58  H24 UNL     1      -5.766  -0.132  -3.521  1.00  0.00           H  
HETATM   59  H25 UNL     1      -6.169   1.317  -2.603  1.00  0.00           H  
HETATM   60  H26 UNL     1      -7.572  -1.057  -2.537  1.00  0.00           H  
HETATM   61  H27 UNL     1      -7.617   0.172  -1.279  1.00  0.00           H  
HETATM   62  H28 UNL     1      -5.541  -2.838  -2.291  1.00  0.00           H  
HETATM   63  H29 UNL     1      -6.981  -3.556  -1.531  1.00  0.00           H  
HETATM   64  H30 UNL     1      -5.405  -3.466  -0.583  1.00  0.00           H  
HETATM   65  H31 UNL     1      -4.781  -1.562   1.999  1.00  0.00           H  
HETATM   66  H32 UNL     1      -6.140  -2.744   2.061  1.00  0.00           H  
HETATM   67  H33 UNL     1      -5.130  -0.061   3.673  1.00  0.00           H  
HETATM   68  H34 UNL     1      -6.540   1.129   3.583  1.00  0.00           H  
HETATM   69  H35 UNL     1      -6.698  -0.417   4.440  1.00  0.00           H  
HETATM   70  H36 UNL     1      -8.237  -1.640   3.479  1.00  0.00           H  
HETATM   71  H37 UNL     1      -8.944  -0.365   2.411  1.00  0.00           H  
HETATM   72  H38 UNL     1      -8.328  -1.977   1.739  1.00  0.00           H  
HETATM   73  H39 UNL     1      -7.396   0.625   0.660  1.00  0.00           H  
HETATM   74  H40 UNL     1      -4.358   0.237   1.119  1.00  0.00           H  
HETATM   75  H41 UNL     1      -5.264   1.477   2.002  1.00  0.00           H  
HETATM   76  H42 UNL     1      -6.144   2.055  -0.539  1.00  0.00           H  
HETATM   77  H43 UNL     1      -4.848   2.908   0.314  1.00  0.00           H  
HETATM   78  H44 UNL     1      -4.308   2.239  -3.186  1.00  0.00           H  
HETATM   79  H45 UNL     1      -4.897   3.440  -1.919  1.00  0.00           H  
HETATM   80  H46 UNL     1      -3.166   3.164  -2.188  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38   39
CONECT    3    4   40   41
CONECT    4    5   42   43
CONECT    5    6   44   45
CONECT    6    7   46   47
CONECT    7    8   48   49
CONECT    8    9   10   50
CONECT    9   10
CONECT   10   11   51
CONECT   11   12   52   53
CONECT   12   13   13   13
CONECT   13   14
CONECT   14   15   15   15
CONECT   15   16
CONECT   16   17   17   34
CONECT   17   18   54
CONECT   18   19   55   56
CONECT   19   20   32   57
CONECT   20   21   58   59
CONECT   21   22   60   61
CONECT   22   23   24   24
CONECT   23   62   63   64
CONECT   24   25   29
CONECT   25   26   65   66
CONECT   26   27   28   29
CONECT   27   67   68   69
CONECT   28   70   71   72
CONECT   29   30   73
CONECT   30   31   74   75
CONECT   31   32   76   77
CONECT   32   33   34
CONECT   33   78   79   80
END

HMDB0035522
     RDKit          3D
Ginsenoyne M
 80 83  0  0  0  0  0  0  0  0999 V2000
   10.5871   -0.2231    2.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0389   -1.3240    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1262   -1.7758    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8342   -2.3648    0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6902   -1.7702    1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9873   -0.5883    0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7602    0.6783    0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9075    1.8074   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4541    1.5302   -1.4113 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4607    1.6262   -0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6219    2.8597   -0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2190    2.4523   -0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651    2.1204   -0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7204    1.7385   -0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369    1.4078   -1.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7931    1.0262   -1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0978    0.2624   -2.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4606   -0.1627   -2.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4876    0.2040   -1.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8286    0.2467   -2.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9024   -0.5408   -1.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4091   -1.5746   -0.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0834   -2.9709   -1.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2522   -1.2578    0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8427   -1.7239    1.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7735   -0.6293    2.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2205    0.0658    3.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1668   -1.1537    2.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5207    0.0826    1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2313    0.9159    1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1479    1.8904   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1526    1.5410   -1.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1452    2.6494   -2.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8425    1.4337   -0.6086 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4511    0.1301    2.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7758   -0.4203    2.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4333    0.7021    1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4404   -2.2026    1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938   -0.9405    0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1272   -0.9880   -0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7146   -2.6107   -0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4471   -2.8472   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0285   -3.3709    0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8433   -2.5836    1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8923   -1.5206    2.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5122   -0.8247   -0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1024   -0.4069    1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6583    0.6165   -0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0935    1.0232    1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2874    2.8165    0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9912    0.6316   -0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6815    3.4387    0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9593    3.5587   -1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3043   -0.0792   -3.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208   -1.2866   -2.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7511    0.2931   -3.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4022   -0.5547   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7662   -0.1322   -3.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1695    1.3171   -2.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5718   -1.0566   -2.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6173    0.1716   -1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5410   -2.8382   -2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9812   -3.5564   -1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4048   -3.4656   -0.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7812   -1.5621    1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1405   -2.7442    2.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1304   -0.0612    3.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5401    1.1290    3.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6983   -0.4168    4.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2370   -1.6396    3.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9436   -0.3648    2.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3282   -1.9766    1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3957    0.6246    0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3584    0.2371    1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2645    1.4769    2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1442    2.0548   -0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8479    2.9077    0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3078    2.2389   -3.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8967    3.4397   -1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1661    3.1636   -2.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
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 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 10  8  1  0
 34 16  1  0
 32 19  1  0
 29 24  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
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 23 62  1  0
 23 63  1  0
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 25 65  1  0
 25 66  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
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 28 72  1  0
 29 73  1  0
 30 74  1  0
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 31 76  1  0
 31 77  1  0
 33 78  1  0
 33 79  1  0
 33 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₂H₄₆O₂

Average Molecular Weight

462.7064

Monoisotopic Molecular Weight

462.349780716

IUPAC Name

(7Z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diyn-1-yl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.0⁴,⁷]pentadeca-7,13-diene

Traditional Name

(7Z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diyn-1-yl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.0⁴,⁷]pentadeca-7,13-diene

CAS Registry Number

Not Available

SMILES

CCCCCCCC1OC1CC#CC#CC1=CCC2CC\C(C)=C3\CC(C)(C)C3CCC2(C)O1

InChI Identifier

InChI=1S/C32H46O2/c1-6-7-8-9-12-15-29-30(33-29)16-13-10-11-14-26-20-19-25-18-17-24(2)27-23-31(3,4)28(27)21-22-32(25,5)34-26/h20,25,28-30H,6-9,12,15-19,21-23H2,1-5H3/b27-24-

InChI Key

UZINSQVBXBQDEQ-PNHLSOANSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Epoxides

Sub Class

Not Available

Direct Parent

Epoxides

Alternative Parents

Substituents

Oxacycle
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0035522)

Cellular substructure

Extracellular (HMDB: HMDB0035522)
Membrane (HMDB: HMDB0035522)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035522)

Source

Endogenous

Endogenous (HMDB: HMDB0035522)

Plant

Plant (HMDB: HMDB0035522)

Exogenous

Food

Food (HMDB: HMDB0035522)

Tea

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0035522)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035522)

Nutrient

Nutrient (HMDB: HMDB0035522)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035522)

Emulsifier (HMDB: HMDB0035522)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0012 g/L	ALOGPS
logP	8.3	ALOGPS
logP	8.38	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	18.63	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	21.76 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	145 m³·mol⁻¹	ChemAxon
Polarizability	60.21 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	215.396	31661259
DarkChem	[M-H]-	218.557	31661259
DeepCCS	[M+H]+	218.911	30932474
DeepCCS	[M-H]-	216.553	30932474
DeepCCS	[M-2H]-	250.771	30932474
DeepCCS	[M+Na]+	225.999	30932474
AllCCS	[M+H]+	222.8	32859911
AllCCS	[M+H-H2O]+	220.8	32859911
AllCCS	[M+NH4]+	224.5	32859911
AllCCS	[M+Na]+	225.1	32859911
AllCCS	[M-H]-	223.3	32859911
AllCCS	[M+Na-2H]-	226.6	32859911
AllCCS	[M+HCOO]-	230.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ginsenoyne M	CCCCCCCC1OC1CC#CC#CC1=CCC2CC\C(C)=C3\CC(C)(C)C3CCC2(C)O1	5080.9	Standard polar	33892256
Ginsenoyne M	CCCCCCCC1OC1CC#CC#CC1=CCC2CC\C(C)=C3\CC(C)(C)C3CCC2(C)O1	3627.1	Standard non polar	33892256
Ginsenoyne M	CCCCCCCC1OC1CC#CC#CC1=CCC2CC\C(C)=C3\CC(C)(C)C3CCC2(C)O1	3671.5	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 M GC-MS (Non-derivatized) - 70eV, Positive	splash10-053r-6223900000-775413d0e4d999312280	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoyne M 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 M 10V, Positive-QTOF	splash10-03di-1122900000-8b47e579c79ccd40737a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne M 20V, Positive-QTOF	splash10-001a-7696200000-0daf22cea87a965c796b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne M 40V, Positive-QTOF	splash10-0ka6-9580000000-3defae1867d0ef1f1d6a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne M 10V, Negative-QTOF	splash10-03di-0111900000-53050895c8a956baa726	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne M 20V, Negative-QTOF	splash10-03e9-0983700000-b3c96114a14cbd22389a	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne M 40V, Negative-QTOF	splash10-0006-8953300000-b9c2f997e816eb47c2ea	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne M 10V, Negative-QTOF	splash10-03di-0000900000-a09d75024f62f6c4e97a	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne M 20V, Negative-QTOF	splash10-03di-0103900000-0fe9b6caf72bd004e31b	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne M 40V, Negative-QTOF	splash10-0089-0009200000-809553bd4cd96ed37775	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne M 10V, Positive-QTOF	splash10-03di-0001900000-0b293e24536b61cf0907	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne M 20V, Positive-QTOF	splash10-0a4i-1014900000-8d50426d8925d277b51c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne M 40V, Positive-QTOF	splash10-0abc-7019100000-9285b5490bfa7567bf68	2021-09-25	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

FDB014214

KNApSAcK ID

Not Available

Chemspider ID

35013945

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10595178

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Ginsenoyne M (HMDB0035522)

MOL for HMDB0035522 (Ginsenoyne M)

3D MOL for HMDB0035522 (Ginsenoyne M)

3D SDF for HMDB0035522 (Ginsenoyne M)

3D-SDF for HMDB0035522 (Ginsenoyne M)

PDB for HMDB0035522 (Ginsenoyne M)

3D PDB for HMDB0035522 (Ginsenoyne M)

SMILES for HMDB0035522 (Ginsenoyne M)

INCHI for HMDB0035522 (Ginsenoyne M)

Structure for HMDB0035522 (Ginsenoyne M)

3D Structure for HMDB0035522 (Ginsenoyne M)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra