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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:45:41 UTC

Update Date

2022-03-07 02:56:53 UTC

HMDB ID

HMDB0041115

Secondary Accession Numbers

HMDB41115

Metabolite Identification

Common Name

Perilloside E

Description

Perilloside E belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on Perilloside E.

Structure

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

  Mrv0541 05061312242D          

 26 28  0  0  0  0            999 V2000
    3.4990   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    5.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 13  1  0  0  0  0
 18  6  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22  2  1  0  0  0  0
 22 14  1  0  0  0  0
 23  7  1  0  0  0  0
 23  9  1  0  0  0  0
 24  7  1  0  0  0  0
 24 15  1  0  0  0  0
 25 10  1  0  0  0  0
 25 17  1  0  0  0  0
 26 16  1  0  0  0  0
 26 17  1  0  0  0  0
M  END

HMDB0041115
     RDKit          3D
Perilloside E
 48 50  0  0  0  0  0  0  0  0999 V2000
    6.1731   -0.8015   -1.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9234   -1.1238   -1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757   -1.1177    0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2298   -0.1568    0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3944    1.0657    1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650    1.9761    1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1187    1.6830    0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9218    0.4600    0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3394    0.2139   -0.4424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960   -0.3978    0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700    0.5509    0.6340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9050    1.0334   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7233    2.2718   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7732    1.9791    0.6416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8035   -0.0185   -1.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0815    0.1928   -0.5531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3416   -1.4106   -0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2841   -2.0792   -0.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629   -1.5802   -0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9997   -2.6641    0.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9830   -0.4464   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641   -1.6429   -0.7014 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231   -2.7542    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2755    2.7548    0.9426 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606    3.8838    1.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555    3.2459    1.7593 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6231   -0.7923   -2.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8061   -0.5295   -0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2752   -1.3975   -1.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0451   -2.1256    0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1724   -0.8493    1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3862    1.2995    1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9544   -0.6874    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444    1.3290   -1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0960    2.7596   -1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0810    3.0233    0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1830    2.8577    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9511    0.2484   -2.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5338   -0.6893   -0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4117   -1.9286   -1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0055   -2.0465    0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2784   -1.8709   -1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2051   -3.5154    0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4863   -3.2910   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9195   -2.3908    0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1381   -3.4805    0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2438    4.5378    0.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5653    4.4220    2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  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
  8 21  2  0
 21 22  1  0
 22 23  1  0
  7 24  1  0
 24 25  1  0
 25 26  1  0
 21  4  1  0
 26  6  1  0
 19 10  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
 10 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
 25 47  1  0
 25 48  1  0
M  END

  Mrv0541 05061312242D          

 26 28  0  0  0  0            999 V2000
    3.4990   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    5.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 13  1  0  0  0  0
 18  6  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22  2  1  0  0  0  0
 22 14  1  0  0  0  0
 23  7  1  0  0  0  0
 23  9  1  0  0  0  0
 24  7  1  0  0  0  0
 24 15  1  0  0  0  0
 25 10  1  0  0  0  0
 25 17  1  0  0  0  0
 26 16  1  0  0  0  0
 26 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041115

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC2OC(CO)C(O)C(O)C2O)C2=C(OCO2)C=C1CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O9/c1-3-4-8-5-9-15(24-7-23-9)16(14(8)22-2)26-17-13(21)12(20)11(19)10(6-18)25-17/h3,5,10-13,17-21H,1,4,6-7H2,2H3

> <INCHI_KEY>
TUDSCAUWKFENRC-UHFFFAOYSA-N

> <FORMULA>
C17H22O9

> <MOLECULAR_WEIGHT>
370.3512

> <EXACT_MASS>
370.126382302

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
36.09513476697407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
-0.034254663999999435

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.195994884036182

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.199884992689302

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923662503246

> <JCHEM_POLAR_SURFACE_AREA>
127.07000000000002

> <JCHEM_REFRACTIVITY>
86.70070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.12e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041115
     RDKit          3D
Perilloside E
 48 50  0  0  0  0  0  0  0  0999 V2000
    6.1731   -0.8015   -1.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9234   -1.1238   -1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757   -1.1177    0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2298   -0.1568    0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3944    1.0657    1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650    1.9761    1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1187    1.6830    0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9218    0.4600    0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3394    0.2139   -0.4424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960   -0.3978    0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700    0.5509    0.6340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9050    1.0334   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7233    2.2718   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7732    1.9791    0.6416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8035   -0.0185   -1.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0815    0.1928   -0.5531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3416   -1.4106   -0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2841   -2.0792   -0.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629   -1.5802   -0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9997   -2.6641    0.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9830   -0.4464   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641   -1.6429   -0.7014 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231   -2.7542    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2755    2.7548    0.9426 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606    3.8838    1.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555    3.2459    1.7593 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6231   -0.7923   -2.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8061   -0.5295   -0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2752   -1.3975   -1.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0451   -2.1256    0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1724   -0.8493    1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3862    1.2995    1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9544   -0.6874    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444    1.3290   -1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0960    2.7596   -1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0810    3.0233    0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1830    2.8577    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9511    0.2484   -2.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5338   -0.6893   -0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4117   -1.9286   -1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0055   -2.0465    0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2784   -1.8709   -1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2051   -3.5154    0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4863   -3.2910   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9195   -2.3908    0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1381   -3.4805    0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2438    4.5378    0.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5653    4.4220    2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  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
  8 21  2  0
 21 22  1  0
 22 23  1  0
  7 24  1  0
 24 25  1  0
 25 26  1  0
 21  4  1  0
 26  6  1  0
 19 10  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
 10 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
 25 47  1  0
 25 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       6.531  -1.007   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.198   5.923   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.198  -0.237   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.804   5.923   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.471   6.693   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.471   8.233   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.137   9.003   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.197   8.233   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.197   6.693   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.138   6.693   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.804   9.003   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.137  10.543   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.530   9.003   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.198   4.383   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -0.137   5.923   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.530   5.923   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   22                                                            
CONECT    3    1    4                                                       
CONECT    4    3    8                                                       
CONECT    5    8    9                                                       
CONECT    6   10   18                                                       
CONECT    7   23   24                                                       
CONECT    8    4    5   14                                                  
CONECT    9    5   15   23                                                  
CONECT   10    6   11   25                                                  
CONECT   11   10   12   19                                                  
CONECT   12   11   13   20                                                  
CONECT   13   12   17   21                                                  
CONECT   14    8   16   22                                                  
CONECT   15    9   16   24                                                  
CONECT   16   14   15   26                                                  
CONECT   17   13   25   26                                                  
CONECT   18    6                                                            
CONECT   19   11                                                            
CONECT   20   12                                                            
CONECT   21   13                                                            
CONECT   22    2   14                                                       
CONECT   23    7    9                                                       
CONECT   24    7   15                                                       
CONECT   25   10   17                                                       
CONECT   26   16   17                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0041115
HETATM    1  C1  UNL     1       6.173  -0.801  -1.282  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.923  -1.124  -1.065  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.376  -1.118   0.310  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.230  -0.157   0.434  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.394   1.066   1.062  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.365   1.976   1.190  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.119   1.683   0.684  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.922   0.460   0.046  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.339   0.214  -0.442  1.00  0.00           O  
HETATM   10  C9  UNL     1      -1.396  -0.398   0.292  1.00  0.00           C  
HETATM   11  O2  UNL     1      -2.370   0.551   0.634  1.00  0.00           O  
HETATM   12  C10 UNL     1      -2.905   1.033  -0.554  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.723   2.272  -0.250  1.00  0.00           C  
HETATM   14  O3  UNL     1      -4.773   1.979   0.642  1.00  0.00           O  
HETATM   15  C12 UNL     1      -3.804  -0.018  -1.126  1.00  0.00           C  
HETATM   16  O4  UNL     1      -5.082   0.193  -0.553  1.00  0.00           O  
HETATM   17  C13 UNL     1      -3.342  -1.411  -0.947  1.00  0.00           C  
HETATM   18  O5  UNL     1      -4.284  -2.079  -0.138  1.00  0.00           O  
HETATM   19  C14 UNL     1      -1.963  -1.580  -0.401  1.00  0.00           C  
HETATM   20  O6  UNL     1      -2.000  -2.664   0.491  1.00  0.00           O  
HETATM   21  C15 UNL     1       1.983  -0.446  -0.070  1.00  0.00           C  
HETATM   22  O7  UNL     1       1.764  -1.643  -0.701  1.00  0.00           O  
HETATM   23  C16 UNL     1       1.323  -2.754   0.035  1.00  0.00           C  
HETATM   24  O8  UNL     1       0.275   2.755   0.943  1.00  0.00           O  
HETATM   25  C17 UNL     1       1.061   3.884   1.346  1.00  0.00           C  
HETATM   26  O9  UNL     1       2.256   3.246   1.759  1.00  0.00           O  
HETATM   27  H1  UNL     1       6.623  -0.792  -2.288  1.00  0.00           H  
HETATM   28  H2  UNL     1       6.806  -0.530  -0.448  1.00  0.00           H  
HETATM   29  H3  UNL     1       4.275  -1.398  -1.877  1.00  0.00           H  
HETATM   30  H4  UNL     1       4.045  -2.126   0.559  1.00  0.00           H  
HETATM   31  H5  UNL     1       5.172  -0.849   1.063  1.00  0.00           H  
HETATM   32  H6  UNL     1       4.386   1.299   1.465  1.00  0.00           H  
HETATM   33  H7  UNL     1      -0.954  -0.687   1.272  1.00  0.00           H  
HETATM   34  H8  UNL     1      -2.144   1.329  -1.295  1.00  0.00           H  
HETATM   35  H9  UNL     1      -4.096   2.760  -1.163  1.00  0.00           H  
HETATM   36  H10 UNL     1      -3.081   3.023   0.294  1.00  0.00           H  
HETATM   37  H11 UNL     1      -5.183   2.858   0.871  1.00  0.00           H  
HETATM   38  H12 UNL     1      -3.951   0.248  -2.215  1.00  0.00           H  
HETATM   39  H13 UNL     1      -5.534  -0.689  -0.599  1.00  0.00           H  
HETATM   40  H14 UNL     1      -3.412  -1.929  -1.941  1.00  0.00           H  
HETATM   41  H15 UNL     1      -4.006  -2.046   0.812  1.00  0.00           H  
HETATM   42  H16 UNL     1      -1.278  -1.871  -1.223  1.00  0.00           H  
HETATM   43  H17 UNL     1      -2.205  -3.515   0.034  1.00  0.00           H  
HETATM   44  H18 UNL     1       0.486  -3.291  -0.469  1.00  0.00           H  
HETATM   45  H19 UNL     1       0.919  -2.391   0.999  1.00  0.00           H  
HETATM   46  H20 UNL     1       2.138  -3.481   0.291  1.00  0.00           H  
HETATM   47  H21 UNL     1       1.244   4.538   0.468  1.00  0.00           H  
HETATM   48  H22 UNL     1       0.565   4.422   2.178  1.00  0.00           H  
CONECT    1    2    2   27   28
CONECT    2    3   29
CONECT    3    4   30   31
CONECT    4    5    5   21
CONECT    5    6   32
CONECT    6    7    7   26
CONECT    7    8   24
CONECT    8    9   21   21
CONECT    9   10
CONECT   10   11   19   33
CONECT   11   12
CONECT   12   13   15   34
CONECT   13   14   35   36
CONECT   14   37
CONECT   15   16   17   38
CONECT   16   39
CONECT   17   18   19   40
CONECT   18   41
CONECT   19   20   42
CONECT   20   43
CONECT   21   22
CONECT   22   23
CONECT   23   44   45   46
CONECT   24   25
CONECT   25   26   47   48
END

HMDB0041115
     RDKit          3D
Perilloside E
 48 50  0  0  0  0  0  0  0  0999 V2000
    6.1731   -0.8015   -1.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9234   -1.1238   -1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757   -1.1177    0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2298   -0.1568    0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3944    1.0657    1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650    1.9761    1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1187    1.6830    0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9218    0.4600    0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3394    0.2139   -0.4424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960   -0.3978    0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700    0.5509    0.6340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9050    1.0334   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7233    2.2718   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7732    1.9791    0.6416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8035   -0.0185   -1.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0815    0.1928   -0.5531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3416   -1.4106   -0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2841   -2.0792   -0.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629   -1.5802   -0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9997   -2.6641    0.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9830   -0.4464   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641   -1.6429   -0.7014 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231   -2.7542    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2755    2.7548    0.9426 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606    3.8838    1.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555    3.2459    1.7593 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6231   -0.7923   -2.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8061   -0.5295   -0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2752   -1.3975   -1.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0451   -2.1256    0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1724   -0.8493    1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3862    1.2995    1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9544   -0.6874    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444    1.3290   -1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0960    2.7596   -1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0810    3.0233    0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1830    2.8577    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9511    0.2484   -2.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5338   -0.6893   -0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4117   -1.9286   -1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0055   -2.0465    0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2784   -1.8709   -1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2051   -3.5154    0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4863   -3.2910   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9195   -2.3908    0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1381   -3.4805    0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2438    4.5378    0.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5653    4.4220    2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  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
  8 21  2  0
 21 22  1  0
 22 23  1  0
  7 24  1  0
 24 25  1  0
 25 26  1  0
 21  4  1  0
 26  6  1  0
 19 10  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
 10 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
 25 47  1  0
 25 48  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₇H₂₂O₉

Average Molecular Weight

370.3512

Monoisotopic Molecular Weight

370.126382302

IUPAC Name

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

Traditional Name

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

CAS Registry Number

149380-62-1

SMILES

COC1=C(OC2OC(CO)C(O)C(O)C2O)C2=C(OCO2)C=C1CC=C

InChI Identifier

InChI=1S/C17H22O9/c1-3-4-8-5-9-15(24-7-23-9)16(14(8)22-2)26-17-13(21)12(20)11(19)10(6-18)25-17/h3,5,10-13,17-21H,1,4,6-7H2,2H3

InChI Key

TUDSCAUWKFENRC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
O-glycosyl compound
Benzodioxole
Anisole
Alkyl aryl ether
Monosaccharide
Benzenoid
Oxane
Secondary alcohol
Acetal
Ether
Organoheterocyclic compound
Oxacycle
Polyol
Hydrocarbon derivative
Alcohol
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041115)
Cytoplasm (HMDB: HMDB0041115)

Source

Exogenous

Exogenous (HMDB: HMDB0041115)

Food

Food (HMDB: HMDB0041115)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041115)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	164 - 165 °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	7.12 g/L	ALOGPS
logP	-0.11	ALOGPS
logP	-0.034	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	127.07 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	86.7 m³·mol⁻¹	ChemAxon
Polarizability	36.1 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	185.284	31661259
DarkChem	[M-H]-	181.979	31661259
DeepCCS	[M+H]+	181.568	30932474
DeepCCS	[M-H]-	179.171	30932474
DeepCCS	[M-2H]-	213.51	30932474
DeepCCS	[M+Na]+	189.482	30932474
AllCCS	[M+H]+	187.1	32859911
AllCCS	[M+H-H2O]+	184.2	32859911
AllCCS	[M+NH4]+	189.7	32859911
AllCCS	[M+Na]+	190.4	32859911
AllCCS	[M-H]-	183.8	32859911
AllCCS	[M+Na-2H]-	183.9	32859911
AllCCS	[M+HCOO]-	184.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Perilloside E	COC1=C(OC2OC(CO)C(O)C(O)C2O)C2=C(OCO2)C=C1CC=C	3067.7	Standard polar	33892256
Perilloside E	COC1=C(OC2OC(CO)C(O)C(O)C2O)C2=C(OCO2)C=C1CC=C	2917.2	Standard non polar	33892256
Perilloside E	COC1=C(OC2OC(CO)C(O)C(O)C2O)C2=C(OCO2)C=C1CC=C	3024.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Perilloside E,1TMS,isomer #1	C=CCC1=CC2=C(OCO2)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C1OC	2889.8	Semi standard non polar	33892256
Perilloside E,1TMS,isomer #2	C=CCC1=CC2=C(OCO2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1OC	2884.9	Semi standard non polar	33892256
Perilloside E,1TMS,isomer #3	C=CCC1=CC2=C(OCO2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1OC	2893.0	Semi standard non polar	33892256
Perilloside E,1TMS,isomer #4	C=CCC1=CC2=C(OCO2)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1OC	2890.0	Semi standard non polar	33892256
Perilloside E,2TMS,isomer #1	C=CCC1=CC2=C(OCO2)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1OC	2867.7	Semi standard non polar	33892256
Perilloside E,2TMS,isomer #2	C=CCC1=CC2=C(OCO2)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1OC	2878.1	Semi standard non polar	33892256
Perilloside E,2TMS,isomer #3	C=CCC1=CC2=C(OCO2)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1OC	2865.9	Semi standard non polar	33892256
Perilloside E,2TMS,isomer #4	C=CCC1=CC2=C(OCO2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1OC	2863.8	Semi standard non polar	33892256
Perilloside E,2TMS,isomer #5	C=CCC1=CC2=C(OCO2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1OC	2854.0	Semi standard non polar	33892256
Perilloside E,2TMS,isomer #6	C=CCC1=CC2=C(OCO2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1OC	2865.9	Semi standard non polar	33892256
Perilloside E,3TMS,isomer #1	C=CCC1=CC2=C(OCO2)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1OC	2860.1	Semi standard non polar	33892256
Perilloside E,3TMS,isomer #2	C=CCC1=CC2=C(OCO2)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1OC	2864.4	Semi standard non polar	33892256
Perilloside E,3TMS,isomer #3	C=CCC1=CC2=C(OCO2)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1OC	2850.5	Semi standard non polar	33892256
Perilloside E,3TMS,isomer #4	C=CCC1=CC2=C(OCO2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1OC	2849.8	Semi standard non polar	33892256
Perilloside E,4TMS,isomer #1	C=CCC1=CC2=C(OCO2)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1OC	2879.3	Semi standard non polar	33892256
Perilloside E,1TBDMS,isomer #1	C=CCC1=CC2=C(OCO2)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1OC	3109.2	Semi standard non polar	33892256
Perilloside E,1TBDMS,isomer #2	C=CCC1=CC2=C(OCO2)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1OC	3111.6	Semi standard non polar	33892256
Perilloside E,1TBDMS,isomer #3	C=CCC1=CC2=C(OCO2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1OC	3110.1	Semi standard non polar	33892256
Perilloside E,1TBDMS,isomer #4	C=CCC1=CC2=C(OCO2)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1OC	3109.8	Semi standard non polar	33892256
Perilloside E,2TBDMS,isomer #1	C=CCC1=CC2=C(OCO2)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1OC	3282.5	Semi standard non polar	33892256
Perilloside E,2TBDMS,isomer #2	C=CCC1=CC2=C(OCO2)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1OC	3288.1	Semi standard non polar	33892256
Perilloside E,2TBDMS,isomer #3	C=CCC1=CC2=C(OCO2)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1OC	3273.7	Semi standard non polar	33892256
Perilloside E,2TBDMS,isomer #4	C=CCC1=CC2=C(OCO2)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1OC	3278.4	Semi standard non polar	33892256
Perilloside E,2TBDMS,isomer #5	C=CCC1=CC2=C(OCO2)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1OC	3278.0	Semi standard non polar	33892256
Perilloside E,2TBDMS,isomer #6	C=CCC1=CC2=C(OCO2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1OC	3276.4	Semi standard non polar	33892256
Perilloside E,3TBDMS,isomer #1	C=CCC1=CC2=C(OCO2)C(OC2OC(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)=C1OC	3467.8	Semi standard non polar	33892256
Perilloside E,3TBDMS,isomer #2	C=CCC1=CC2=C(OCO2)C(OC2OC(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)=C1OC	3491.7	Semi standard non polar	33892256
Perilloside E,3TBDMS,isomer #3	C=CCC1=CC2=C(OCO2)C(OC2OC(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)=C1OC	3451.1	Semi standard non polar	33892256
Perilloside E,3TBDMS,isomer #4	C=CCC1=CC2=C(OCO2)C(OC2OC(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)=C1OC	3431.8	Semi standard non polar	33892256
Perilloside E,4TBDMS,isomer #1	C=CCC1=CC2=C(OCO2)C(OC2OC(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)=C1OC	3659.4	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 E GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pi9-9356000000-93f29b3bd12c2d04d1f4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perilloside E GC-MS (4 TMS) - 70eV, Positive	splash10-0006-2121139000-2dfffbc1a8c2394d26e7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perilloside E 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 E 10V, Positive-QTOF	splash10-0ab9-0479000000-f7cfc4e4135aae93fbef	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perilloside E 20V, Positive-QTOF	splash10-0a4i-1891000000-02f3461b7afc4814491d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perilloside E 40V, Positive-QTOF	splash10-06tf-4910000000-9ba385f681deb969ca21	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perilloside E 10V, Negative-QTOF	splash10-066r-0359000000-d420ad7dd6e7c68641ec	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perilloside E 20V, Negative-QTOF	splash10-0a6u-1942000000-ae4f122d01df0e0e8e83	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perilloside E 40V, Negative-QTOF	splash10-06rf-2910000000-34222c363d59e4bbf4df	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perilloside E 10V, Positive-QTOF	splash10-0a4i-0490000000-741a898358a52aab26e5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perilloside E 20V, Positive-QTOF	splash10-0a59-0950000000-3772ab87c9660c3380d1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perilloside E 40V, Positive-QTOF	splash10-0a4i-6491000000-031de148511b13a1a4ed	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perilloside E 10V, Negative-QTOF	splash10-014i-0009000000-a7ce4906e82ba33c083c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perilloside E 20V, Negative-QTOF	splash10-0a4i-1296000000-72cf4b60bab5b7c84d00	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perilloside E 40V, Negative-QTOF	splash10-002f-3910000000-585db096608d4e18cee5	2021-09-24	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

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

FDB020997

KNApSAcK ID

C00057092

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

75306307

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 Perilloside E (HMDB0041115)

MOL for HMDB0041115 (Perilloside E)

3D MOL for HMDB0041115 (Perilloside E)

3D SDF for HMDB0041115 (Perilloside E)

3D-SDF for HMDB0041115 (Perilloside E)

PDB for HMDB0041115 (Perilloside E)

3D PDB for HMDB0041115 (Perilloside E)

SMILES for HMDB0041115 (Perilloside E)

INCHI for HMDB0041115 (Perilloside E)

Structure for HMDB0041115 (Perilloside E)

3D Structure for HMDB0041115 (Perilloside E)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra