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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:07:34 UTC

Update Date

2022-03-07 02:56:38 UTC

HMDB ID

HMDB0040563

Secondary Accession Numbers

HMDB40563

Metabolite Identification

Common Name

Perilloside C

Description

Perilloside C belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Based on a literature review a small amount of articles have been published on Perilloside C.

Structure

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

HMDB0040563
     RDKit          3D
Perilloside C
 50 51  0  0  0  0  0  0  0  0999 V2000
    5.7615    1.8429    0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0965    0.9329    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8159    0.1168   -0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6441    0.7314    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3850   -0.6872    0.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9011   -0.8989    0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3546   -0.9962   -0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0342   -0.4221   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374   -1.0885    0.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2066   -0.5006    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6514    0.0056    1.3176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323    0.4741    1.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9275    1.8814    0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0787    2.6506    1.5256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9551   -0.3520    0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1645   -1.5567    1.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4531   -0.7467   -0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3724   -1.4640   -1.4607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1661   -1.5196   -0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5826   -1.9508   -1.6679 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541   -0.2940   -1.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8280    0.9773   -0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162    1.9772    0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3196    2.4835    1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4384   -0.9227   -0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9017    0.0413   -0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8077    0.6549   -1.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2513    1.4084    1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8701   -1.4487    0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7838   -0.7189    1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7295   -1.8780    1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4150   -0.1288    1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2843   -2.0670   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305   -0.5300   -1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634    0.6496   -0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1420    0.3236   -0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2634    0.5991    2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4933    1.7945   -0.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9520    2.3080    0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3748    3.5910    1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8856    0.2236    0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5974   -1.3540    2.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1492    0.1719   -1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2603   -1.2132   -2.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3546   -2.3482    0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4551   -2.9187   -1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429   -0.9571   -1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180   -0.0145   -2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587    1.4278   -1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0057    1.7095   -0.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  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  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  1  0
 22  4  1  0
 19 10  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
M  END


  Mrv0541 05061311562D          

 22 23  0  0  0  0            999 V2000
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17  7  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21  8  1  0  0  0  0
 21 16  1  0  0  0  0
 22 12  1  0  0  0  0
 22 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040563

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=C)C1CCC(COC2OC(CO)C(O)C(O)C2O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O6/c1-9(2)11-5-3-10(4-6-11)8-21-16-15(20)14(19)13(18)12(7-17)22-16/h10-20H,1,3-8H2,2H3

> <INCHI_KEY>
MONAHUOUARCHLM-UHFFFAOYSA-N

> <FORMULA>
C16H28O6

> <MOLECULAR_WEIGHT>
316.3899

> <EXACT_MASS>
316.188588628

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
34.85169225994069

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-{[4-(prop-1-en-2-yl)cyclohexyl]methoxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
0.49583160066666787

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200251393924528

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210973799489608

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834118011593

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
79.8953

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-{[4-(prop-1-en-2-yl)cyclohexyl]methoxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040563
     RDKit          3D
Perilloside C
 50 51  0  0  0  0  0  0  0  0999 V2000
    5.7615    1.8429    0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0965    0.9329    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8159    0.1168   -0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6441    0.7314    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3850   -0.6872    0.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9011   -0.8989    0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3546   -0.9962   -0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0342   -0.4221   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374   -1.0885    0.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2066   -0.5006    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6514    0.0056    1.3176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323    0.4741    1.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9275    1.8814    0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0787    2.6506    1.5256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9551   -0.3520    0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1645   -1.5567    1.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4531   -0.7467   -0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3724   -1.4640   -1.4607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1661   -1.5196   -0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5826   -1.9508   -1.6679 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541   -0.2940   -1.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8280    0.9773   -0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162    1.9772    0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3196    2.4835    1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4384   -0.9227   -0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9017    0.0413   -0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8077    0.6549   -1.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2513    1.4084    1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8701   -1.4487    0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7838   -0.7189    1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7295   -1.8780    1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4150   -0.1288    1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2843   -2.0670   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305   -0.5300   -1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634    0.6496   -0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1420    0.3236   -0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2634    0.5991    2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4933    1.7945   -0.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9520    2.3080    0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3748    3.5910    1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8856    0.2236    0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5974   -1.3540    2.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1492    0.1719   -1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2603   -1.2132   -2.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3546   -2.3482    0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4551   -2.9187   -1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429   -0.9571   -1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180   -0.0145   -2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587    1.4278   -1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0057    1.7095   -0.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  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  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  1  0
 22  4  1  0
 19 10  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  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       1.334  11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3    5   10                                                       
CONECT    4    6   10                                                       
CONECT    5    3   11                                                       
CONECT    6    4   11                                                       
CONECT    7   12   17                                                       
CONECT    8   10   21                                                       
CONECT    9    1    2   11                                                  
CONECT   10    3    4    8                                                  
CONECT   11    5    6    9                                                  
CONECT   12    7   13   22                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   21   22                                                  
CONECT   17    7                                                            
CONECT   18   13                                                            
CONECT   19   14                                                            
CONECT   20   15                                                            
CONECT   21    8   16                                                       
CONECT   22   12   16                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0040563
HETATM    1  C1  UNL     1       5.761   1.843   0.832  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.097   0.933   0.151  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.816   0.117  -0.856  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.644   0.731   0.393  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.385  -0.687   0.912  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.901  -0.899   0.971  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.355  -0.996  -0.429  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.034  -0.422  -0.544  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.937  -1.089   0.291  1.00  0.00           O  
HETATM   10  C9  UNL     1      -2.207  -0.501   0.130  1.00  0.00           C  
HETATM   11  O2  UNL     1      -2.651   0.006   1.318  1.00  0.00           O  
HETATM   12  C10 UNL     1      -3.932   0.474   1.358  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.928   1.881   0.754  1.00  0.00           C  
HETATM   14  O3  UNL     1      -3.079   2.651   1.526  1.00  0.00           O  
HETATM   15  C12 UNL     1      -4.955  -0.352   0.633  1.00  0.00           C  
HETATM   16  O4  UNL     1      -5.165  -1.557   1.337  1.00  0.00           O  
HETATM   17  C13 UNL     1      -4.453  -0.747  -0.738  1.00  0.00           C  
HETATM   18  O5  UNL     1      -5.372  -1.464  -1.461  1.00  0.00           O  
HETATM   19  C14 UNL     1      -3.166  -1.520  -0.499  1.00  0.00           C  
HETATM   20  O6  UNL     1      -2.583  -1.951  -1.668  1.00  0.00           O  
HETATM   21  C15 UNL     1       2.254  -0.294  -1.402  1.00  0.00           C  
HETATM   22  C16 UNL     1       2.828   0.977  -0.860  1.00  0.00           C  
HETATM   23  H1  UNL     1       6.816   1.977   0.644  1.00  0.00           H  
HETATM   24  H2  UNL     1       5.320   2.483   1.585  1.00  0.00           H  
HETATM   25  H3  UNL     1       5.438  -0.923  -0.914  1.00  0.00           H  
HETATM   26  H4  UNL     1       6.902   0.041  -0.556  1.00  0.00           H  
HETATM   27  H5  UNL     1       5.808   0.655  -1.808  1.00  0.00           H  
HETATM   28  H6  UNL     1       3.251   1.408   1.167  1.00  0.00           H  
HETATM   29  H7  UNL     1       3.870  -1.449   0.299  1.00  0.00           H  
HETATM   30  H8  UNL     1       3.784  -0.719   1.950  1.00  0.00           H  
HETATM   31  H9  UNL     1       1.730  -1.878   1.482  1.00  0.00           H  
HETATM   32  H10 UNL     1       1.415  -0.129   1.586  1.00  0.00           H  
HETATM   33  H11 UNL     1       1.284  -2.067  -0.724  1.00  0.00           H  
HETATM   34  H12 UNL     1      -0.331  -0.530  -1.620  1.00  0.00           H  
HETATM   35  H13 UNL     1      -0.063   0.650  -0.230  1.00  0.00           H  
HETATM   36  H14 UNL     1      -2.142   0.324  -0.610  1.00  0.00           H  
HETATM   37  H15 UNL     1      -4.263   0.599   2.433  1.00  0.00           H  
HETATM   38  H16 UNL     1      -3.493   1.795  -0.256  1.00  0.00           H  
HETATM   39  H17 UNL     1      -4.952   2.308   0.746  1.00  0.00           H  
HETATM   40  H18 UNL     1      -3.375   3.591   1.622  1.00  0.00           H  
HETATM   41  H19 UNL     1      -5.886   0.224   0.538  1.00  0.00           H  
HETATM   42  H20 UNL     1      -5.597  -1.354   2.199  1.00  0.00           H  
HETATM   43  H21 UNL     1      -4.149   0.172  -1.302  1.00  0.00           H  
HETATM   44  H22 UNL     1      -5.260  -1.213  -2.424  1.00  0.00           H  
HETATM   45  H23 UNL     1      -3.355  -2.348   0.221  1.00  0.00           H  
HETATM   46  H24 UNL     1      -2.455  -2.919  -1.732  1.00  0.00           H  
HETATM   47  H25 UNL     1       3.043  -0.957  -1.808  1.00  0.00           H  
HETATM   48  H26 UNL     1       1.618  -0.014  -2.284  1.00  0.00           H  
HETATM   49  H27 UNL     1       3.459   1.428  -1.663  1.00  0.00           H  
HETATM   50  H28 UNL     1       2.006   1.709  -0.689  1.00  0.00           H  
CONECT    1    2    2   23   24
CONECT    2    3    4
CONECT    3   25   26   27
CONECT    4    5   22   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8   21   33
CONECT    8    9   34   35
CONECT    9   10
CONECT   10   11   19   36
CONECT   11   12
CONECT   12   13   15   37
CONECT   13   14   38   39
CONECT   14   40
CONECT   15   16   17   41
CONECT   16   42
CONECT   17   18   19   43
CONECT   18   44
CONECT   19   20   45
CONECT   20   46
CONECT   21   22   47   48
CONECT   22   49   50
END

HMDB0040563
     RDKit          3D
Perilloside C
 50 51  0  0  0  0  0  0  0  0999 V2000
    5.7615    1.8429    0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0965    0.9329    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8159    0.1168   -0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6441    0.7314    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3850   -0.6872    0.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9011   -0.8989    0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3546   -0.9962   -0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0342   -0.4221   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374   -1.0885    0.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2066   -0.5006    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6514    0.0056    1.3176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323    0.4741    1.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9275    1.8814    0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0787    2.6506    1.5256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9551   -0.3520    0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1645   -1.5567    1.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4531   -0.7467   -0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3724   -1.4640   -1.4607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1661   -1.5196   -0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5826   -1.9508   -1.6679 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541   -0.2940   -1.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8280    0.9773   -0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162    1.9772    0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3196    2.4835    1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4384   -0.9227   -0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9017    0.0413   -0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8077    0.6549   -1.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2513    1.4084    1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8701   -1.4487    0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7838   -0.7189    1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7295   -1.8780    1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4150   -0.1288    1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2843   -2.0670   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305   -0.5300   -1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634    0.6496   -0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1420    0.3236   -0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2634    0.5991    2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4933    1.7945   -0.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9520    2.3080    0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3748    3.5910    1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8856    0.2236    0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5974   -1.3540    2.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1492    0.1719   -1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2603   -1.2132   -2.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3546   -2.3482    0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4551   -2.9187   -1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429   -0.9571   -1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180   -0.0145   -2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587    1.4278   -1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0057    1.7095   -0.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  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  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  1  0
 22  4  1  0
 19 10  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Perilloside C	MeSH

Chemical Formula

C₁₆H₂₈O₆

Average Molecular Weight

316.3899

Monoisotopic Molecular Weight

316.188588628

IUPAC Name

2-(hydroxymethyl)-6-{[4-(prop-1-en-2-yl)cyclohexyl]methoxy}oxane-3,4,5-triol

Traditional Name

2-(hydroxymethyl)-6-{[4-(prop-1-en-2-yl)cyclohexyl]methoxy}oxane-3,4,5-triol

CAS Registry Number

146763-94-2

SMILES

CC(=C)C1CCC(COC2OC(CO)C(O)C(O)C2O)CC1

InChI Identifier

InChI=1S/C16H28O6/c1-9(2)11-5-3-10(4-6-11)8-21-16-15(20)14(19)13(18)12(7-17)22-16/h10-20H,1,3-8H2,2H3

InChI Key

MONAHUOUARCHLM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Glycosyl compound
O-glycosyl compound
Monocyclic monoterpenoid
Monoterpenoid
P-menthane monoterpenoid
Oxane
Monosaccharide
Secondary alcohol
Polyol
Acetal
Oxacycle
Organoheterocyclic compound
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Fats and oils (FooDB: FOOD00864)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	125.5 - 126.5 °C	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	13.7 g/L	ALOGPS
logP	0.22	ALOGPS
logP	0.5	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.38 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	79.9 m³·mol⁻¹	ChemAxon
Polarizability	34.85 Å³	ChemAxon
Number of Rings	2	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]+	175.471	31661259
DarkChem	[M-H]-	170.32	31661259
DeepCCS	[M+H]+	178.281	30932474
DeepCCS	[M-H]-	175.924	30932474
DeepCCS	[M-2H]-	208.81	30932474
DeepCCS	[M+Na]+	184.375	30932474
AllCCS	[M+H]+	179.1	32859911
AllCCS	[M+H-H2O]+	176.1	32859911
AllCCS	[M+NH4]+	181.9	32859911
AllCCS	[M+Na]+	182.7	32859911
AllCCS	[M-H]-	175.7	32859911
AllCCS	[M+Na-2H]-	176.3	32859911
AllCCS	[M+HCOO]-	177.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Perilloside C	CC(=C)C1CCC(COC2OC(CO)C(O)C(O)C2O)CC1	2562.8	Standard polar	33892256
Perilloside C	CC(=C)C1CCC(COC2OC(CO)C(O)C(O)C2O)CC1	2517.4	Standard non polar	33892256
Perilloside C	CC(=C)C1CCC(COC2OC(CO)C(O)C(O)C2O)CC1	2559.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Perilloside C,1TMS,isomer #1	C=C(C)C1CCC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)CC1	2607.5	Semi standard non polar	33892256
Perilloside C,1TMS,isomer #2	C=C(C)C1CCC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)CC1	2569.1	Semi standard non polar	33892256
Perilloside C,1TMS,isomer #3	C=C(C)C1CCC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)CC1	2553.8	Semi standard non polar	33892256
Perilloside C,1TMS,isomer #4	C=C(C)C1CCC(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)CC1	2562.4	Semi standard non polar	33892256
Perilloside C,2TMS,isomer #1	C=C(C)C1CCC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)CC1	2599.0	Semi standard non polar	33892256
Perilloside C,2TMS,isomer #2	C=C(C)C1CCC(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)CC1	2580.7	Semi standard non polar	33892256
Perilloside C,2TMS,isomer #3	C=C(C)C1CCC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)CC1	2590.2	Semi standard non polar	33892256
Perilloside C,2TMS,isomer #4	C=C(C)C1CCC(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC1	2579.7	Semi standard non polar	33892256
Perilloside C,2TMS,isomer #5	C=C(C)C1CCC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC1	2588.5	Semi standard non polar	33892256
Perilloside C,2TMS,isomer #6	C=C(C)C1CCC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC1	2588.2	Semi standard non polar	33892256
Perilloside C,3TMS,isomer #1	C=C(C)C1CCC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC1	2623.7	Semi standard non polar	33892256
Perilloside C,3TMS,isomer #2	C=C(C)C1CCC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC1	2650.2	Semi standard non polar	33892256
Perilloside C,3TMS,isomer #3	C=C(C)C1CCC(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC1	2618.6	Semi standard non polar	33892256
Perilloside C,3TMS,isomer #4	C=C(C)C1CCC(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC1	2607.3	Semi standard non polar	33892256
Perilloside C,4TMS,isomer #1	C=C(C)C1CCC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC1	2660.5	Semi standard non polar	33892256
Perilloside C,1TBDMS,isomer #1	C=C(C)C1CCC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)CC1	2854.0	Semi standard non polar	33892256
Perilloside C,1TBDMS,isomer #2	C=C(C)C1CCC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC1	2826.7	Semi standard non polar	33892256
Perilloside C,1TBDMS,isomer #3	C=C(C)C1CCC(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC1	2803.1	Semi standard non polar	33892256
Perilloside C,1TBDMS,isomer #4	C=C(C)C1CCC(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC1	2818.8	Semi standard non polar	33892256
Perilloside C,2TBDMS,isomer #1	C=C(C)C1CCC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC1	3050.8	Semi standard non polar	33892256
Perilloside C,2TBDMS,isomer #2	C=C(C)C1CCC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC1	3025.4	Semi standard non polar	33892256
Perilloside C,2TBDMS,isomer #3	C=C(C)C1CCC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC1	3039.5	Semi standard non polar	33892256
Perilloside C,2TBDMS,isomer #4	C=C(C)C1CCC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)CC1	3035.5	Semi standard non polar	33892256
Perilloside C,2TBDMS,isomer #5	C=C(C)C1CCC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)CC1	3044.9	Semi standard non polar	33892256
Perilloside C,2TBDMS,isomer #6	C=C(C)C1CCC(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)CC1	3043.4	Semi standard non polar	33892256
Perilloside C,3TBDMS,isomer #1	C=C(C)C1CCC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)CC1	3274.7	Semi standard non polar	33892256
Perilloside C,3TBDMS,isomer #2	C=C(C)C1CCC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)CC1	3302.7	Semi standard non polar	33892256
Perilloside C,3TBDMS,isomer #3	C=C(C)C1CCC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)CC1	3278.7	Semi standard non polar	33892256
Perilloside C,3TBDMS,isomer #4	C=C(C)C1CCC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)CC1	3289.9	Semi standard non polar	33892256
Perilloside C,4TBDMS,isomer #1	C=C(C)C1CCC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)CC1	3533.7	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 - Perilloside C GC-MS (Non-derivatized) - 70eV, Positive	splash10-05g1-9580000000-81cbd806c16f0637b832	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perilloside C GC-MS (4 TMS) - 70eV, Positive	splash10-007c-3210190000-976f0921009283711ca4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perilloside 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 - Perilloside C 10V, Positive-QTOF	splash10-00ks-1945000000-0e69a95f3b6124931c4b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perilloside C 20V, Positive-QTOF	splash10-052r-3900000000-09593849f450ad823efb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perilloside C 40V, Positive-QTOF	splash10-0019-9600000000-0fe29c1f464cb7d18f49	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perilloside C 10V, Negative-QTOF	splash10-014i-1829000000-746a4909836715cdd1c1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perilloside C 20V, Negative-QTOF	splash10-0jds-4921000000-fb3acaab7643757171e0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perilloside C 40V, Negative-QTOF	splash10-0kfx-9800000000-42df17275e76890a0286	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perilloside C 10V, Positive-QTOF	splash10-000b-9303000000-df4272b3b80eaa1cc458	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perilloside C 20V, Positive-QTOF	splash10-000b-9701000000-4f559cb8fd769db71849	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perilloside C 40V, Positive-QTOF	splash10-000x-9400000000-256dc54b0ee124bff780	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perilloside C 10V, Negative-QTOF	splash10-014i-0009000000-2160715fd60082ec0ea7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perilloside C 20V, Negative-QTOF	splash10-014i-6439000000-986c1282b192ff30288c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perilloside C 40V, Negative-QTOF	splash10-0ab9-9410000000-bdf70ec3ee22c4c7a309	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
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

FDB020340

KNApSAcK ID

C00057074

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73815070

PDB ID

Not Available

ChEBI ID

172108

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

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 Perilloside C (HMDB0040563)

MOL for HMDB0040563 (Perilloside C)

3D MOL for HMDB0040563 (Perilloside C)

3D SDF for HMDB0040563 (Perilloside C)

3D-SDF for HMDB0040563 (Perilloside C)

PDB for HMDB0040563 (Perilloside C)

3D PDB for HMDB0040563 (Perilloside C)

SMILES for HMDB0040563 (Perilloside C)

INCHI for HMDB0040563 (Perilloside C)

Structure for HMDB0040563 (Perilloside C)

3D Structure for HMDB0040563 (Perilloside C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra