Hmdb loader

Showing metabocard for Peperomin E (HMDB0256298)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:39:17 UTC
Update Date2021-09-26 23:11:51 UTC
HMDB IDHMDB0256298
Secondary Accession NumbersNone
Metabolite Identification
Common NamePeperomin E
Description4-[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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0256298 (Peperomin E)

  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
Download

3D MOL for HMDB0256298 (Peperomin E)

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
Download

3D SDF for HMDB0256298 (Peperomin E)

  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

$$$$
Download

3D-SDF for HMDB0256298 (Peperomin E)

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
Download

PDB for HMDB0256298 (Peperomin E)

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
Download

3D PDB for HMDB0256298 (Peperomin E)

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
Download

SMILES for HMDB0256298 (Peperomin E)

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

INCHI for HMDB0256298 (Peperomin E)

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
Download
View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC22H20O8
Average Molecular Weight412.394
Monoisotopic Molecular Weight412.115817604
IUPAC Name4-[bis(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-methylideneoxolan-2-one
Traditional Name4-[bis(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-methylideneoxolan-2-one
CAS Registry NumberNot 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 KeyHSEIBOLBSKVJFP-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzodioxoles
Sub ClassNot Available
Direct ParentBenzodioxoles
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 FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Peperomin E GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-3139000000-c1ec9f7ad1b1539696302021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peperomin E GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]