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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:39:17 UTC

Update Date

2021-09-26 23:11:51 UTC

HMDB ID

HMDB0256298

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Peperomin E

Description

4-[bis(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-methylideneoxolan-2-one belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Based on a literature review very few articles have been published on 4-[bis(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-methylideneoxolan-2-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). Peperomin e is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Peperomin E is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004241513342D          

 30 34  0  0  0  0            999 V2000
    5.4957    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7392    4.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0747    5.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8952    5.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5349    2.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0869    1.6579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    0.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0100    0.1898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675    1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    0.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 11  1  0  0  0  0
  7 11  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  2  0  0  0  0
 20 30  1  0  0  0  0
M  END

HMDB0256298
     RDKit          3D
Peperomin E
 50 54  0  0  0  0  0  0  0  0999 V2000
    0.0072    3.6790   -1.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612    3.4715   -0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2984    4.4834    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2128    5.6441    0.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9215    3.9617    1.5571 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612    2.5430    1.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8929    2.2660    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676    0.9693   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602    0.6425   -0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859   -0.6676   -0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833   -1.0741   -1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9025   -2.3892   -1.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8419   -3.2819   -1.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5970   -0.1785   -0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2988    1.1048   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9634    1.5246   -0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5176    1.7267   -0.1583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5714    0.9350   -0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9731   -0.3367   -0.7703 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1970   -0.0796    0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2666   -0.7715   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9122   -1.7285    0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9803   -2.4050   -0.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4740   -2.1850   -1.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5164   -2.0376    1.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486   -1.3511    2.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006   -0.3832    1.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2826   -1.8656    3.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -3.1139    3.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9843   -2.9502    2.7572 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0722    2.8827   -2.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3546    4.6147   -2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691    2.4468    1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782    2.0075    2.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0389    2.3848   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441    0.8090   -1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4944   -1.3873   -1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3069   -2.8978   -2.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1144   -3.3180   -0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842   -4.2964   -1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7984    2.5493    0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9138    1.2929   -1.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4281    0.8763    0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.5400   -1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0565   -3.0688   -1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079   -2.1103   -2.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1381   -1.3141   -1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0483    0.1196    2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333   -3.8901    3.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311   -3.3132    4.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
  8 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
  7  2  1  0
 16  9  1  0
 27 20  1  0
 19 14  1  0
 30 25  1  0
  1 31  1  0
  1 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 16 41  1  0
 18 42  1  0
 18 43  1  0
 21 44  1  0
 24 45  1  0
 24 46  1  0
 24 47  1  0
 27 48  1  0
 29 49  1  0
 29 50  1  0
M  END


  Mrv1533004241513342D          

 30 34  0  0  0  0            999 V2000
    5.4957    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7392    4.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0747    5.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8952    5.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5349    2.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0869    1.6579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    0.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0100    0.1898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675    1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    0.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 11  1  0  0  0  0
  7 11  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  2  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256298

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC2=C1OCO2)C(C1COC(=O)C1=C)C1=CC(OC)=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O8/c1-11-14(8-26-22(11)23)19(12-4-15(24-2)20-17(6-12)27-9-29-20)13-5-16(25-3)21-18(7-13)28-10-30-21/h4-7,14,19H,1,8-10H2,2-3H3

> <INCHI_KEY>
HSEIBOLBSKVJFP-UHFFFAOYSA-N

> <FORMULA>
C22H20O8

> <MOLECULAR_WEIGHT>
412.394

> <EXACT_MASS>
412.115817604

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
41.289028326199194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[bis(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-methylideneoxolan-2-one

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
3.1294852253333336

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2369786606289885

> <JCHEM_POLAR_SURFACE_AREA>
81.68

> <JCHEM_REFRACTIVITY>
102.95740000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[bis(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-methylideneoxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256298
     RDKit          3D
Peperomin E
 50 54  0  0  0  0  0  0  0  0999 V2000
    0.0072    3.6790   -1.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612    3.4715   -0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2984    4.4834    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2128    5.6441    0.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9215    3.9617    1.5571 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612    2.5430    1.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8929    2.2660    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676    0.9693   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602    0.6425   -0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859   -0.6676   -0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833   -1.0741   -1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9025   -2.3892   -1.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8419   -3.2819   -1.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5970   -0.1785   -0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2988    1.1048   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9634    1.5246   -0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5176    1.7267   -0.1583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5714    0.9350   -0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9731   -0.3367   -0.7703 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1970   -0.0796    0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2666   -0.7715   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9122   -1.7285    0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9803   -2.4050   -0.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4740   -2.1850   -1.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5164   -2.0376    1.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486   -1.3511    2.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006   -0.3832    1.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2826   -1.8656    3.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -3.1139    3.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9843   -2.9502    2.7572 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0722    2.8827   -2.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3546    4.6147   -2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691    2.4468    1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782    2.0075    2.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0389    2.3848   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441    0.8090   -1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4944   -1.3873   -1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3069   -2.8978   -2.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1144   -3.3180   -0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842   -4.2964   -1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7984    2.5493    0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9138    1.2929   -1.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4281    0.8763    0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.5400   -1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0565   -3.0688   -1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079   -2.1103   -2.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1381   -1.3141   -1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0483    0.1196    2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333   -3.8901    3.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311   -3.3132    4.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
  8 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
  7  2  1  0
 16  9  1  0
 27 20  1  0
 19 14  1  0
 30 25  1  0
  1 31  1  0
  1 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 16 41  1  0
 18 42  1  0
 18 43  1  0
 21 44  1  0
 24 45  1  0
 24 46  1  0
 24 47  1  0
 27 48  1  0
 29 49  1  0
 29 50  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      10.259  10.543   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.259   9.003   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.925   8.233   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.925   6.693   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.591   5.923   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.258   8.233   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.113   9.263   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.740  10.670   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.271  10.509   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.591   9.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.925   3.613   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.332   4.239   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.362   3.095   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.592   1.761   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      11.219   0.354   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.086   2.081   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.941   1.051   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.924  -0.237   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.258  -1.007   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    3    7                                                  
CONECT   12    5   13   20                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   13   19                                                  
CONECT   19   18                                                            
CONECT   20   12   21   30                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   25   30                                                  
CONECT   30   29   20                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   68    0
END

COMPND    HMDB0256298
HETATM    1  C1  UNL     1       0.007   3.679  -1.893  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.361   3.471  -0.640  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.298   4.483   0.405  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.213   5.644   0.346  1.00  0.00           O  
HETATM    5  O2  UNL     1       0.921   3.962   1.557  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.661   2.543   1.477  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.893   2.266   0.038  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.468   0.969  -0.515  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.960   0.643  -0.564  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.286  -0.668  -0.952  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.583  -1.074  -1.046  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.903  -2.389  -1.436  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.842  -3.282  -1.729  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.597  -0.179  -0.753  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.299   1.105  -0.373  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.963   1.525  -0.276  1.00  0.00           C  
HETATM   17  O4  UNL     1      -4.518   1.727  -0.158  1.00  0.00           O  
HETATM   18  C14 UNL     1      -5.571   0.935  -0.659  1.00  0.00           C  
HETATM   19  O5  UNL     1      -4.973  -0.337  -0.770  1.00  0.00           O  
HETATM   20  C15 UNL     1       1.197  -0.080   0.300  1.00  0.00           C  
HETATM   21  C16 UNL     1       2.267  -0.771  -0.221  1.00  0.00           C  
HETATM   22  C17 UNL     1       2.912  -1.728   0.512  1.00  0.00           C  
HETATM   23  O6  UNL     1       3.980  -2.405  -0.036  1.00  0.00           O  
HETATM   24  C18 UNL     1       4.474  -2.185  -1.324  1.00  0.00           C  
HETATM   25  C19 UNL     1       2.516  -2.038   1.801  1.00  0.00           C  
HETATM   26  C20 UNL     1       1.449  -1.351   2.328  1.00  0.00           C  
HETATM   27  C21 UNL     1       0.801  -0.383   1.578  1.00  0.00           C  
HETATM   28  O7  UNL     1       1.283  -1.866   3.615  1.00  0.00           O  
HETATM   29  C22 UNL     1       1.959  -3.114   3.721  1.00  0.00           C  
HETATM   30  O8  UNL     1       2.984  -2.950   2.757  1.00  0.00           O  
HETATM   31  H1  UNL     1       0.072   2.883  -2.648  1.00  0.00           H  
HETATM   32  H2  UNL     1      -0.355   4.615  -2.233  1.00  0.00           H  
HETATM   33  H3  UNL     1      -0.369   2.447   1.795  1.00  0.00           H  
HETATM   34  H4  UNL     1       1.378   2.008   2.148  1.00  0.00           H  
HETATM   35  H5  UNL     1       2.039   2.385  -0.112  1.00  0.00           H  
HETATM   36  H6  UNL     1       0.844   0.809  -1.562  1.00  0.00           H  
HETATM   37  H7  UNL     1      -0.494  -1.387  -1.187  1.00  0.00           H  
HETATM   38  H8  UNL     1      -1.307  -2.898  -2.613  1.00  0.00           H  
HETATM   39  H9  UNL     1      -1.114  -3.318  -0.894  1.00  0.00           H  
HETATM   40  H10 UNL     1      -2.184  -4.296  -1.924  1.00  0.00           H  
HETATM   41  H11 UNL     1      -1.798   2.549   0.018  1.00  0.00           H  
HETATM   42  H12 UNL     1      -5.914   1.293  -1.659  1.00  0.00           H  
HETATM   43  H13 UNL     1      -6.428   0.876   0.042  1.00  0.00           H  
HETATM   44  H14 UNL     1       2.588  -0.540  -1.229  1.00  0.00           H  
HETATM   45  H15 UNL     1       5.056  -3.069  -1.706  1.00  0.00           H  
HETATM   46  H16 UNL     1       3.608  -2.110  -2.030  1.00  0.00           H  
HETATM   47  H17 UNL     1       5.138  -1.314  -1.421  1.00  0.00           H  
HETATM   48  H18 UNL     1      -0.048   0.120   2.050  1.00  0.00           H  
HETATM   49  H19 UNL     1       1.233  -3.890   3.354  1.00  0.00           H  
HETATM   50  H20 UNL     1       2.331  -3.313   4.726  1.00  0.00           H  
CONECT    1    2    2   31   32
CONECT    2    3    7
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   33   34
CONECT    7    8   35
CONECT    8    9   20   36
CONECT    9   10   10   16
CONECT   10   11   37
CONECT   11   12   14   14
CONECT   12   13
CONECT   13   38   39   40
CONECT   14   15   19
CONECT   15   16   16   17
CONECT   16   41
CONECT   17   18
CONECT   18   19   42   43
CONECT   20   21   21   27
CONECT   21   22   44
CONECT   22   23   25   25
CONECT   23   24
CONECT   24   45   46   47
CONECT   25   26   30
CONECT   26   27   27   28
CONECT   27   48
CONECT   28   29
CONECT   29   30   49   50
END

HMDB0256298
     RDKit          3D
Peperomin E
 50 54  0  0  0  0  0  0  0  0999 V2000
    0.0072    3.6790   -1.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612    3.4715   -0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2984    4.4834    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2128    5.6441    0.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9215    3.9617    1.5571 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612    2.5430    1.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8929    2.2660    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676    0.9693   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602    0.6425   -0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859   -0.6676   -0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833   -1.0741   -1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9025   -2.3892   -1.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8419   -3.2819   -1.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5970   -0.1785   -0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2988    1.1048   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9634    1.5246   -0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5176    1.7267   -0.1583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5714    0.9350   -0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9731   -0.3367   -0.7703 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1970   -0.0796    0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2666   -0.7715   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9122   -1.7285    0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9803   -2.4050   -0.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4740   -2.1850   -1.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5164   -2.0376    1.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486   -1.3511    2.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006   -0.3832    1.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2826   -1.8656    3.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -3.1139    3.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9843   -2.9502    2.7572 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0722    2.8827   -2.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3546    4.6147   -2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691    2.4468    1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782    2.0075    2.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0389    2.3848   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441    0.8090   -1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4944   -1.3873   -1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3069   -2.8978   -2.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1144   -3.3180   -0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842   -4.2964   -1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7984    2.5493    0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9138    1.2929   -1.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4281    0.8763    0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.5400   -1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0565   -3.0688   -1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079   -2.1103   -2.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1381   -1.3141   -1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0483    0.1196    2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333   -3.8901    3.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311   -3.3132    4.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
  8 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
  7  2  1  0
 16  9  1  0
 27 20  1  0
 19 14  1  0
 30 25  1  0
  1 31  1  0
  1 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 16 41  1  0
 18 42  1  0
 18 43  1  0
 21 44  1  0
 24 45  1  0
 24 46  1  0
 24 47  1  0
 27 48  1  0
 29 49  1  0
 29 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₀O₈

Average Molecular Weight

412.394

Monoisotopic Molecular Weight

412.115817604

IUPAC Name

4-[bis(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-methylideneoxolan-2-one

Traditional Name

4-[bis(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-methylideneoxolan-2-one

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC2=C1OCO2)C(C1COC(=O)C1=C)C1=CC(OC)=C2OCOC2=C1

InChI Identifier

InChI=1S/C22H20O8/c1-11-14(8-26-22(11)23)19(12-4-15(24-2)20-17(6-12)27-9-29-20)13-5-16(25-3)21-18(7-13)28-10-30-21/h4-7,14,19H,1,8-10H2,2-3H3

InChI Key

HSEIBOLBSKVJFP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
Anisole
Alkyl aryl ether
Gamma butyrolactone
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Oxolane
Carboxylic acid ester
Lactone
Oxacycle
Ether
Acetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.36	ALOGPS
logP	3.13	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	81.68 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	102.96 m³·mol⁻¹	ChemAxon
Polarizability	41.29 Å³	ChemAxon
Number of Rings	5	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
DeepCCS	[M+H]+	191.687	30932474
DeepCCS	[M-H]-	189.329	30932474
DeepCCS	[M-2H]-	223.324	30932474
DeepCCS	[M+Na]+	198.438	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.44 minutes	32390414
Predicted by Siyang on May 30, 2022	15.8661 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.6 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2635.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	360.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	205.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	209.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	112.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	641.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	877.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	129.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1377.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	556.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1778.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	487.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	413.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	374.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	426.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	32.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Peperomin E	COC1=CC(=CC2=C1OCO2)C(C1COC(=O)C1=C)C1=CC(OC)=C2OCOC2=C1	4787.5	Standard polar	33892256
Peperomin E	COC1=CC(=CC2=C1OCO2)C(C1COC(=O)C1=C)C1=CC(OC)=C2OCOC2=C1	3165.4	Standard non polar	33892256
Peperomin E	COC1=CC(=CC2=C1OCO2)C(C1COC(=O)C1=C)C1=CC(OC)=C2OCOC2=C1	3361.7	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 - Peperomin E GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-3139000000-c1ec9f7ad1b153969630	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peperomin E GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

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

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Peperomin E (HMDB0256298)

MOL for HMDB0256298 (Peperomin E)

3D MOL for HMDB0256298 (Peperomin E)

3D SDF for HMDB0256298 (Peperomin E)

3D-SDF for HMDB0256298 (Peperomin E)

PDB for HMDB0256298 (Peperomin E)

3D PDB for HMDB0256298 (Peperomin E)

SMILES for HMDB0256298 (Peperomin E)

INCHI for HMDB0256298 (Peperomin E)

Structure for HMDB0256298 (Peperomin E)

3D Structure for HMDB0256298 (Peperomin E)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra