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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:02:34 UTC

Update Date

2022-03-07 02:55:53 UTC

HMDB ID

HMDB0038706

Secondary Accession Numbers

HMDB38706

Metabolite Identification

Common Name

Perilloside A

Description

Perilloside A 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 A.

Structure

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

HMDB0038706
     RDKit          3D
Perilloside A
 48 49  0  0  0  0  0  0  0  0999 V2000
    5.8294    1.2837    0.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4165    0.4434   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472   -0.2699   -0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9816    0.1929   -0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1517    1.1233    0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6811    0.8040    0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2892   -0.4837    0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1321   -0.8936    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820    0.2421   -0.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2232   -0.0075   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0086    0.6141    0.7746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3423    0.3258    0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7680   -0.8277    1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5044   -0.5114    2.8913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8379    0.0692   -0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8036   -1.2783   -1.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0238    0.9193   -1.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0498    2.2302   -1.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5881    0.4464   -1.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908    1.4109   -1.9883 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801   -1.4491    0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5643   -1.2305   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8771    1.4752    1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127    1.8214    1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1359   -1.3484   -0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3537    0.1155   -1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4525   -0.1229   -0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6982    0.4861   -1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2923    2.1810    0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107    0.9706    1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390    1.5533    0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2672   -1.6571   -0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4236   -1.3861    1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3737   -1.1018   -0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8974    1.2383    1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2801   -1.7771    1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8571   -0.9894    1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0939   -1.3102    3.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8937    0.3904   -0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5786   -1.5506   -1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4158    0.9284   -2.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8808    2.4496   -0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5035   -0.4408   -2.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1111    2.2677   -2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299   -2.5040    0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147   -1.3764    1.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3234   -1.6866   -1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4502   -1.7798    0.2251 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  2  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
  8 32  1  0
  8 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
M  END


  Mrv0541 05061310352D          

 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  2  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>
HMDB0038706

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H26O6/c1-9(2)11-5-3-10(4-6-11)8-21-16-15(20)14(19)13(18)12(7-17)22-16/h3,11-20H,1,4-8H2,2H3

> <INCHI_KEY>
YUTAFQVKXLDYFG-UHFFFAOYSA-N

> <FORMULA>
C16H26O6

> <MOLECULAR_WEIGHT>
314.374

> <EXACT_MASS>
314.172938564

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
33.87492902819634

> <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)cyclohex-1-en-1-yl]methoxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
0.16820584933333363

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200070387213174

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210510846170417

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083552309145

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
80.6683

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.71e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038706
     RDKit          3D
Perilloside A
 48 49  0  0  0  0  0  0  0  0999 V2000
    5.8294    1.2837    0.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4165    0.4434   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472   -0.2699   -0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9816    0.1929   -0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1517    1.1233    0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6811    0.8040    0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2892   -0.4837    0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1321   -0.8936    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820    0.2421   -0.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2232   -0.0075   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0086    0.6141    0.7746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3423    0.3258    0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7680   -0.8277    1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5044   -0.5114    2.8913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8379    0.0692   -0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8036   -1.2783   -1.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0238    0.9193   -1.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0498    2.2302   -1.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5881    0.4464   -1.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908    1.4109   -1.9883 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801   -1.4491    0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5643   -1.2305   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8771    1.4752    1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127    1.8214    1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1359   -1.3484   -0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3537    0.1155   -1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4525   -0.1229   -0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6982    0.4861   -1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2923    2.1810    0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107    0.9706    1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390    1.5533    0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2672   -1.6571   -0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4236   -1.3861    1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3737   -1.1018   -0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8974    1.2383    1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2801   -1.7771    1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8571   -0.9894    1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0939   -1.3102    3.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8937    0.3904   -0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5786   -1.5506   -1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4158    0.9284   -2.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8808    2.4496   -0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5035   -0.4408   -2.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1111    2.2677   -2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299   -2.5040    0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147   -1.3764    1.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3234   -1.6866   -1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4502   -1.7798    0.2251 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  2  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
  8 32  1  0
  8 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  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    HMDB0038706
HETATM    1  C1  UNL     1       5.829   1.284   0.829  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.417   0.443  -0.095  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.447  -0.270  -0.898  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.982   0.193  -0.346  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.152   1.123   0.520  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.681   0.804   0.328  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.289  -0.484   0.419  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.132  -0.894   0.244  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.882   0.242  -0.008  1.00  0.00           O  
HETATM   10  C9  UNL     1      -2.223  -0.007  -0.192  1.00  0.00           C  
HETATM   11  O2  UNL     1      -3.009   0.614   0.775  1.00  0.00           O  
HETATM   12  C10 UNL     1      -4.342   0.326   0.672  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.768  -0.828   1.561  1.00  0.00           C  
HETATM   14  O3  UNL     1      -4.504  -0.511   2.891  1.00  0.00           O  
HETATM   15  C12 UNL     1      -4.838   0.069  -0.723  1.00  0.00           C  
HETATM   16  O4  UNL     1      -4.804  -1.278  -1.065  1.00  0.00           O  
HETATM   17  C13 UNL     1      -4.024   0.919  -1.663  1.00  0.00           C  
HETATM   18  O5  UNL     1      -4.050   2.230  -1.194  1.00  0.00           O  
HETATM   19  C14 UNL     1      -2.588   0.446  -1.589  1.00  0.00           C  
HETATM   20  O6  UNL     1      -1.691   1.411  -1.988  1.00  0.00           O  
HETATM   21  C15 UNL     1       2.380  -1.449   0.713  1.00  0.00           C  
HETATM   22  C16 UNL     1       3.564  -1.230  -0.164  1.00  0.00           C  
HETATM   23  H1  UNL     1       6.877   1.475   1.027  1.00  0.00           H  
HETATM   24  H2  UNL     1       5.113   1.821   1.428  1.00  0.00           H  
HETATM   25  H3  UNL     1       6.136  -1.348  -0.913  1.00  0.00           H  
HETATM   26  H4  UNL     1       6.354   0.115  -1.949  1.00  0.00           H  
HETATM   27  H5  UNL     1       7.453  -0.123  -0.508  1.00  0.00           H  
HETATM   28  H6  UNL     1       3.698   0.486  -1.404  1.00  0.00           H  
HETATM   29  H7  UNL     1       3.292   2.181   0.296  1.00  0.00           H  
HETATM   30  H8  UNL     1       3.311   0.971   1.606  1.00  0.00           H  
HETATM   31  H9  UNL     1       0.939   1.553   0.123  1.00  0.00           H  
HETATM   32  H10 UNL     1      -0.267  -1.657  -0.530  1.00  0.00           H  
HETATM   33  H11 UNL     1      -0.424  -1.386   1.214  1.00  0.00           H  
HETATM   34  H12 UNL     1      -2.374  -1.102  -0.089  1.00  0.00           H  
HETATM   35  H13 UNL     1      -4.897   1.238   1.041  1.00  0.00           H  
HETATM   36  H14 UNL     1      -4.280  -1.777   1.246  1.00  0.00           H  
HETATM   37  H15 UNL     1      -5.857  -0.989   1.426  1.00  0.00           H  
HETATM   38  H16 UNL     1      -4.094  -1.310   3.308  1.00  0.00           H  
HETATM   39  H17 UNL     1      -5.894   0.390  -0.794  1.00  0.00           H  
HETATM   40  H18 UNL     1      -5.579  -1.551  -1.620  1.00  0.00           H  
HETATM   41  H19 UNL     1      -4.416   0.928  -2.684  1.00  0.00           H  
HETATM   42  H20 UNL     1      -4.881   2.450  -0.707  1.00  0.00           H  
HETATM   43  H21 UNL     1      -2.504  -0.441  -2.250  1.00  0.00           H  
HETATM   44  H22 UNL     1      -2.111   2.268  -2.184  1.00  0.00           H  
HETATM   45  H23 UNL     1       2.030  -2.504   0.531  1.00  0.00           H  
HETATM   46  H24 UNL     1       2.715  -1.376   1.772  1.00  0.00           H  
HETATM   47  H25 UNL     1       3.323  -1.687  -1.163  1.00  0.00           H  
HETATM   48  H26 UNL     1       4.450  -1.780   0.225  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    7   31
CONECT    7    8   21
CONECT    8    9   32   33
CONECT    9   10
CONECT   10   11   19   34
CONECT   11   12
CONECT   12   13   15   35
CONECT   13   14   36   37
CONECT   14   38
CONECT   15   16   17   39
CONECT   16   40
CONECT   17   18   19   41
CONECT   18   42
CONECT   19   20   43
CONECT   20   44
CONECT   21   22   45   46
CONECT   22   47   48
END

HMDB0038706
     RDKit          3D
Perilloside A
 48 49  0  0  0  0  0  0  0  0999 V2000
    5.8294    1.2837    0.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4165    0.4434   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472   -0.2699   -0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9816    0.1929   -0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1517    1.1233    0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6811    0.8040    0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2892   -0.4837    0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1321   -0.8936    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820    0.2421   -0.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2232   -0.0075   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0086    0.6141    0.7746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3423    0.3258    0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7680   -0.8277    1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5044   -0.5114    2.8913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8379    0.0692   -0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8036   -1.2783   -1.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0238    0.9193   -1.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0498    2.2302   -1.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5881    0.4464   -1.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908    1.4109   -1.9883 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801   -1.4491    0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5643   -1.2305   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8771    1.4752    1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127    1.8214    1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1359   -1.3484   -0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3537    0.1155   -1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4525   -0.1229   -0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6982    0.4861   -1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2923    2.1810    0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107    0.9706    1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390    1.5533    0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2672   -1.6571   -0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4236   -1.3861    1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3737   -1.1018   -0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8974    1.2383    1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2801   -1.7771    1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8571   -0.9894    1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0939   -1.3102    3.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8937    0.3904   -0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5786   -1.5506   -1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4158    0.9284   -2.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8808    2.4496   -0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5035   -0.4408   -2.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1111    2.2677   -2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299   -2.5040    0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147   -1.3764    1.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3234   -1.6866   -1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4502   -1.7798    0.2251 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  2  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
  8 32  1  0
  8 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₂₆O₆

Average Molecular Weight

314.374

Monoisotopic Molecular Weight

314.172938564

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C16H26O6/c1-9(2)11-5-3-10(4-6-11)8-21-16-15(20)14(19)13(18)12(7-17)22-16/h3,11-20H,1,4-8H2,2H3

InChI Key

YUTAFQVKXLDYFG-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

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038706)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038706)

Source

Endogenous

Endogenous (HMDB: HMDB0038706)

Plant

Plant (HMDB: HMDB0038706)

Animal

Animal (HMDB: HMDB0038706)

Exogenous

Food

Food (HMDB: HMDB0038706)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0038706)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0038706)

Cellular process

Cell signaling (HMDB: HMDB0038706)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0038706)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038706)

Nutrient

Nutrient (HMDB: HMDB0038706)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038706)

Emulsifier (HMDB: HMDB0038706)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	114.5 - 115 °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	8.71 g/L	ALOGPS
logP	0.13	ALOGPS
logP	0.17	ChemAxon
logS	-1.6	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	80.67 m³·mol⁻¹	ChemAxon
Polarizability	33.87 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]+	174.544	31661259
DarkChem	[M-H]-	168.236	31661259
DeepCCS	[M+H]+	173.491	30932474
DeepCCS	[M-H]-	171.133	30932474
DeepCCS	[M-2H]-	204.495	30932474
DeepCCS	[M+Na]+	180.251	30932474
AllCCS	[M+H]+	178.3	32859911
AllCCS	[M+H-H2O]+	175.2	32859911
AllCCS	[M+NH4]+	181.2	32859911
AllCCS	[M+Na]+	182.0	32859911
AllCCS	[M-H]-	175.2	32859911
AllCCS	[M+Na-2H]-	175.6	32859911
AllCCS	[M+HCOO]-	176.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Perilloside A	CC(=C)C1CCC(COC2OC(CO)C(O)C(O)C2O)=CC1	2704.8	Standard polar	33892256
Perilloside A	CC(=C)C1CCC(COC2OC(CO)C(O)C(O)C2O)=CC1	2516.3	Standard non polar	33892256
Perilloside A	CC(=C)C1CCC(COC2OC(CO)C(O)C(O)C2O)=CC1	2616.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Perilloside A,1TMS,isomer #1	C=C(C)C1CC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)CC1	2576.2	Semi standard non polar	33892256
Perilloside A,1TMS,isomer #2	C=C(C)C1CC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)CC1	2553.7	Semi standard non polar	33892256
Perilloside A,1TMS,isomer #3	C=C(C)C1CC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)CC1	2543.9	Semi standard non polar	33892256
Perilloside A,1TMS,isomer #4	C=C(C)C1CC=C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)CC1	2552.2	Semi standard non polar	33892256
Perilloside A,2TMS,isomer #1	C=C(C)C1CC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)CC1	2577.8	Semi standard non polar	33892256
Perilloside A,2TMS,isomer #2	C=C(C)C1CC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)CC1	2575.1	Semi standard non polar	33892256
Perilloside A,2TMS,isomer #3	C=C(C)C1CC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)CC1	2573.8	Semi standard non polar	33892256
Perilloside A,2TMS,isomer #4	C=C(C)C1CC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC1	2568.8	Semi standard non polar	33892256
Perilloside A,2TMS,isomer #5	C=C(C)C1CC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC1	2571.0	Semi standard non polar	33892256
Perilloside A,2TMS,isomer #6	C=C(C)C1CC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC1	2579.9	Semi standard non polar	33892256
Perilloside A,3TMS,isomer #1	C=C(C)C1CC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC1	2610.1	Semi standard non polar	33892256
Perilloside A,3TMS,isomer #2	C=C(C)C1CC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC1	2623.6	Semi standard non polar	33892256
Perilloside A,3TMS,isomer #3	C=C(C)C1CC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC1	2605.4	Semi standard non polar	33892256
Perilloside A,3TMS,isomer #4	C=C(C)C1CC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC1	2590.9	Semi standard non polar	33892256
Perilloside A,4TMS,isomer #1	C=C(C)C1CC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC1	2652.1	Semi standard non polar	33892256
Perilloside A,1TBDMS,isomer #1	C=C(C)C1CC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)CC1	2823.3	Semi standard non polar	33892256
Perilloside A,1TBDMS,isomer #2	C=C(C)C1CC=C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC1	2807.7	Semi standard non polar	33892256
Perilloside A,1TBDMS,isomer #3	C=C(C)C1CC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC1	2794.5	Semi standard non polar	33892256
Perilloside A,1TBDMS,isomer #4	C=C(C)C1CC=C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC1	2802.5	Semi standard non polar	33892256
Perilloside A,2TBDMS,isomer #1	C=C(C)C1CC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC1	3032.2	Semi standard non polar	33892256
Perilloside A,2TBDMS,isomer #2	C=C(C)C1CC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC1	3022.2	Semi standard non polar	33892256
Perilloside A,2TBDMS,isomer #3	C=C(C)C1CC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC1	3025.1	Semi standard non polar	33892256
Perilloside A,2TBDMS,isomer #4	C=C(C)C1CC=C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)CC1	3026.4	Semi standard non polar	33892256
Perilloside A,2TBDMS,isomer #5	C=C(C)C1CC=C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)CC1	3032.8	Semi standard non polar	33892256
Perilloside A,2TBDMS,isomer #6	C=C(C)C1CC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)CC1	3034.0	Semi standard non polar	33892256
Perilloside A,3TBDMS,isomer #1	C=C(C)C1CC=C(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	3268.4	Semi standard non polar	33892256
Perilloside A,3TBDMS,isomer #2	C=C(C)C1CC=C(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	3287.6	Semi standard non polar	33892256
Perilloside A,3TBDMS,isomer #3	C=C(C)C1CC=C(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	3266.1	Semi standard non polar	33892256
Perilloside A,3TBDMS,isomer #4	C=C(C)C1CC=C(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	3264.0	Semi standard non polar	33892256
Perilloside A,4TBDMS,isomer #1	C=C(C)C1CC=C(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	3511.6	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 A GC-MS (Non-derivatized) - 70eV, Positive	splash10-05g1-9570000000-6696f8eaeb2128db59b2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perilloside A GC-MS (4 TMS) - 70eV, Positive	splash10-000i-3310190000-799b2e2dbfd47477c54e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perilloside A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perilloside A 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 A 10V, Positive-QTOF	splash10-00ks-2945000000-f4b91e97b5cca6f49632	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perilloside A 20V, Positive-QTOF	splash10-000i-2900000000-449471f012954b4497d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perilloside A 40V, Positive-QTOF	splash10-000l-9700000000-2c4d0c4146d6dccb431f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perilloside A 10V, Negative-QTOF	splash10-03di-2829000000-51663dd6747247c0dbe7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perilloside A 20V, Negative-QTOF	splash10-03k9-3921000000-06c112bcaa25b39c5be5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perilloside A 40V, Negative-QTOF	splash10-0kfx-9600000000-3e80cc8dfb34a90c510e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perilloside A 10V, Positive-QTOF	splash10-000m-9802000000-8bcc232a65ab7fcc4842	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perilloside A 20V, Positive-QTOF	splash10-000f-9800000000-5036d74fb08f724ee0f6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perilloside A 40V, Positive-QTOF	splash10-000x-9400000000-27deeafaaf0966e0f37b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perilloside A 10V, Negative-QTOF	splash10-03di-0009000000-7e8b81aa13a5e39c4716	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perilloside A 20V, Negative-QTOF	splash10-03di-5915000000-3b60e94948fd68dfd817	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perilloside A 40V, Negative-QTOF	splash10-0pi0-9510000000-c479729d5e6df9709b29	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹³C 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

FDB018113

KNApSAcK ID

Not Available

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

73745655

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

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 A (HMDB0038706)

MOL for HMDB0038706 (Perilloside A)

3D MOL for HMDB0038706 (Perilloside A)

3D SDF for HMDB0038706 (Perilloside A)

3D-SDF for HMDB0038706 (Perilloside A)

PDB for HMDB0038706 (Perilloside A)

3D PDB for HMDB0038706 (Perilloside A)

SMILES for HMDB0038706 (Perilloside A)

INCHI for HMDB0038706 (Perilloside A)

Structure for HMDB0038706 (Perilloside A)

3D Structure for HMDB0038706 (Perilloside A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra