Hmdb loader

Showing metabocard for 6-trans-Piperamide-C-7-1 (HMDB0302870)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 21:19:31 UTC
Update Date2021-09-23 21:19:35 UTC
HMDB IDHMDB0302870
Secondary Accession NumbersNone
Metabolite Identification
Common Name6-trans-Piperamide-C-7-1
Description6-trans-piperamide-c-7-1 is a member of the class of compounds known as benzodioxoles. Benzodioxoles 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. 6-trans-piperamide-c-7-1 is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 6-trans-piperamide-c-7-1 can be found in pepper (spice), which makes 6-trans-piperamide-c-7-1 a potential biomarker for the consumption of this food product.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302870 (6-trans-Piperamide-C-7-1)


  Mrv0541 02241212572D          

 22 24  0  0  0  0            999 V2000
   -4.7437    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4582   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4582   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7437   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0293   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0293   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2428    0.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7277   -0.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2428   -1.1389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3148    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8859    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1714   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4569    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6865   -0.0589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3539    0.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414   -0.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7664   -0.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0213   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720    1.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  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
  9  3  1  0  0  0  0
  2  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 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  1  0  0  0  0
 18 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  2  0  0  0  0
M  END
Download

3D MOL for HMDB0302870 (6-trans-Piperamide-C-7-1)

HMDB0302870
     RDKit          3D
6-trans-Piperamide-C-7-1
 45 47  0  0  0  0  0  0  0  0999 V2000
    3.9289   -1.7852    2.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8182   -1.0897    1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748   -0.9785    0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432   -1.7689    1.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0963   -1.6605    0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3718   -0.2450    0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7283   -0.1482   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7473    0.3535    0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0912    0.4981   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4282    0.1158   -1.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7347    0.2852   -1.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6876    0.8320   -0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3393    1.2200    0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0513    1.0415    0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4374    1.7397    1.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5729    1.3597    0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0465    1.1351   -0.9954 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9584   -0.4365    0.5146 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9153    0.3924   -0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1255    1.2817   -0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1400    0.2534    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2982   -0.4742    1.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734   -1.3201   -0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187    0.1212    0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3510   -1.2876    2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7505   -2.8160    1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495   -2.3375    0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2460   -2.0064   -0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3370    0.3745   -0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4145    0.2151    1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8788   -0.4841   -1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5096    0.6736    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7039   -0.3240   -2.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0634   -0.0049   -2.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7648    1.3445    1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9585    0.4036    0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3226    2.1602    0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1136   -0.2790   -1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9812    0.9494   -0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8863    1.9729    0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4601    1.7749   -1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0274    0.7303    0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3433   -0.4304   -0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6552   -1.5027    1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3596    0.1510    1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
  2 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 14  9  1  0
 22 18  1  0
 17 12  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 14 35  1  0
 16 36  1  0
 16 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
M  END
Download

3D SDF for HMDB0302870 (6-trans-Piperamide-C-7-1)


  Mrv0541 02241212572D          

 22 24  0  0  0  0            999 V2000
   -4.7437    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4582   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4582   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7437   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0293   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0293   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2428    0.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7277   -0.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2428   -1.1389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3148    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8859    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1714   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4569    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6865   -0.0589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3539    0.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414   -0.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7664   -0.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0213   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720    1.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  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
  9  3  1  0  0  0  0
  2  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 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  1  0  0  0  0
 18 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302870

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C(CCCC\C=C\C1=CC=C2OCOC2=C1)N1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H23NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h3,7,9-10,13H,1-2,4-6,8,11-12,14H2/b7-3+

> <INCHI_KEY>
UUHCCOYKUNWUQJ-XVNBXDOJSA-N

> <FORMULA>
C18H23NO3

> <MOLECULAR_WEIGHT>
301.3801

> <EXACT_MASS>
301.167793607

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.89406853712768

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6E)-7-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)hept-6-en-1-one

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.2240562256666676

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.12429010231280802

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
86.41069999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6E)-7-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)hept-6-en-1-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302870 (6-trans-Piperamide-C-7-1)

HMDB0302870
     RDKit          3D
6-trans-Piperamide-C-7-1
 45 47  0  0  0  0  0  0  0  0999 V2000
    3.9289   -1.7852    2.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8182   -1.0897    1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748   -0.9785    0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432   -1.7689    1.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0963   -1.6605    0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3718   -0.2450    0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7283   -0.1482   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7473    0.3535    0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0912    0.4981   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4282    0.1158   -1.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7347    0.2852   -1.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6876    0.8320   -0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3393    1.2200    0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0513    1.0415    0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4374    1.7397    1.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5729    1.3597    0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0465    1.1351   -0.9954 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9584   -0.4365    0.5146 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9153    0.3924   -0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1255    1.2817   -0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1400    0.2534    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2982   -0.4742    1.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734   -1.3201   -0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187    0.1212    0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3510   -1.2876    2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7505   -2.8160    1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495   -2.3375    0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2460   -2.0064   -0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3370    0.3745   -0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4145    0.2151    1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8788   -0.4841   -1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5096    0.6736    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7039   -0.3240   -2.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0634   -0.0049   -2.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7648    1.3445    1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9585    0.4036    0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3226    2.1602    0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1136   -0.2790   -1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9812    0.9494   -0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8863    1.9729    0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4601    1.7749   -1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0274    0.7303    0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3433   -0.4304   -0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6552   -1.5027    1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3596    0.1510    1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
  2 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 14  9  1  0
 22 18  1  0
 17 12  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 14 35  1  0
 16 36  1  0
 16 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
M  END
Download

PDB for HMDB0302870 (6-trans-Piperamide-C-7-1)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -8.855   0.660   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.189  -0.110   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.189  -1.650   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.855  -2.420   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.521  -1.650   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.521  -0.110   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -11.653   0.366   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -12.558  -0.880   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     -11.653  -2.126   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -6.188   0.660   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.854  -0.110   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.520   0.660   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.187  -0.110   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.853   0.660   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.481  -0.110   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.814   0.660   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       3.148  -0.110   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       4.394   0.795   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.624  -1.575   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.164  -1.575   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.640  -0.110   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.814   2.200   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7                                                  
CONECT    3    4    9    2                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5   10                                                  
CONECT    7    2    8                                                       
CONECT    8    7    9                                                       
CONECT    9    3    8                                                       
CONECT   10    6   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   21                                                       
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   18   20                                                       
CONECT   22   16                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END
Download

3D PDB for HMDB0302870 (6-trans-Piperamide-C-7-1)

COMPND    HMDB0302870
HETATM    1  O1  UNL     1       3.929  -1.785   2.072  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.818  -1.090   1.039  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.475  -0.978   0.400  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.443  -1.769   1.160  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.096  -1.660   0.499  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.372  -0.245   0.442  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.728  -0.148  -0.211  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.747   0.354   0.461  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.091   0.498  -0.054  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.428   0.116  -1.316  1.00  0.00           C  
HETATM   11  C10 UNL     1      -5.735   0.285  -1.738  1.00  0.00           C  
HETATM   12  C11 UNL     1      -6.688   0.832  -0.900  1.00  0.00           C  
HETATM   13  C12 UNL     1      -6.339   1.220   0.386  1.00  0.00           C  
HETATM   14  C13 UNL     1      -5.051   1.042   0.771  1.00  0.00           C  
HETATM   15  O2  UNL     1      -7.437   1.740   1.053  1.00  0.00           O  
HETATM   16  C14 UNL     1      -8.573   1.360   0.299  1.00  0.00           C  
HETATM   17  O3  UNL     1      -8.047   1.135  -0.995  1.00  0.00           O  
HETATM   18  N1  UNL     1       4.958  -0.436   0.515  1.00  0.00           N  
HETATM   19  C15 UNL     1       4.915   0.392  -0.684  1.00  0.00           C  
HETATM   20  C16 UNL     1       6.126   1.282  -0.495  1.00  0.00           C  
HETATM   21  C17 UNL     1       7.140   0.253   0.022  1.00  0.00           C  
HETATM   22  C18 UNL     1       6.298  -0.474   1.048  1.00  0.00           C  
HETATM   23  H1  UNL     1       2.573  -1.320  -0.635  1.00  0.00           H  
HETATM   24  H2  UNL     1       2.219   0.121   0.454  1.00  0.00           H  
HETATM   25  H3  UNL     1       1.351  -1.288   2.179  1.00  0.00           H  
HETATM   26  H4  UNL     1       1.751  -2.816   1.320  1.00  0.00           H  
HETATM   27  H5  UNL     1      -0.650  -2.337   0.953  1.00  0.00           H  
HETATM   28  H6  UNL     1       0.246  -2.006  -0.562  1.00  0.00           H  
HETATM   29  H7  UNL     1       0.337   0.375  -0.172  1.00  0.00           H  
HETATM   30  H8  UNL     1      -0.414   0.215   1.446  1.00  0.00           H  
HETATM   31  H9  UNL     1      -1.879  -0.484  -1.222  1.00  0.00           H  
HETATM   32  H10 UNL     1      -2.510   0.674   1.489  1.00  0.00           H  
HETATM   33  H11 UNL     1      -3.704  -0.324  -2.019  1.00  0.00           H  
HETATM   34  H12 UNL     1      -6.063  -0.005  -2.746  1.00  0.00           H  
HETATM   35  H13 UNL     1      -4.765   1.344   1.785  1.00  0.00           H  
HETATM   36  H14 UNL     1      -8.959   0.404   0.714  1.00  0.00           H  
HETATM   37  H15 UNL     1      -9.323   2.160   0.298  1.00  0.00           H  
HETATM   38  H16 UNL     1       5.114  -0.279  -1.559  1.00  0.00           H  
HETATM   39  H17 UNL     1       3.981   0.949  -0.780  1.00  0.00           H  
HETATM   40  H18 UNL     1       5.886   1.973   0.333  1.00  0.00           H  
HETATM   41  H19 UNL     1       6.460   1.775  -1.405  1.00  0.00           H  
HETATM   42  H20 UNL     1       8.027   0.730   0.435  1.00  0.00           H  
HETATM   43  H21 UNL     1       7.343  -0.430  -0.830  1.00  0.00           H  
HETATM   44  H22 UNL     1       6.655  -1.503   1.245  1.00  0.00           H  
HETATM   45  H23 UNL     1       6.360   0.151   1.986  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   18
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6   27   28
CONECT    6    7   29   30
CONECT    7    8    8   31
CONECT    8    9   32
CONECT    9   10   10   14
CONECT   10   11   33
CONECT   11   12   12   34
CONECT   12   13   17
CONECT   13   14   14   15
CONECT   14   35
CONECT   15   16
CONECT   16   17   36   37
CONECT   18   19   22
CONECT   19   20   38   39
CONECT   20   21   40   41
CONECT   21   22   42   43
CONECT   22   44   45
END
Download

SMILES for HMDB0302870 (6-trans-Piperamide-C-7-1)

O=C(CCCC\C=C\C1=CC=C2OCOC2=C1)N1CCCC1
Download

INCHI for HMDB0302870 (6-trans-Piperamide-C-7-1)

InChI=1S/C18H23NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h3,7,9-10,13H,1-2,4-6,8,11-12,14H2/b7-3+
Download
View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC18H23NO3
Average Molecular Weight301.3801
Monoisotopic Molecular Weight301.167793607
IUPAC Name(6E)-7-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)hept-6-en-1-one
Traditional Name(6E)-7-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)hept-6-en-1-one
CAS Registry NumberNot Available
SMILES
O=C(CCCC\C=C\C1=CC=C2OCOC2=C1)N1CCCC1
InChI Identifier
InChI=1S/C18H23NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h3,7,9-10,13H,1-2,4-6,8,11-12,14H2/b7-3+
InChI KeyUUHCCOYKUNWUQJ-XVNBXDOJSA-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
  • N-acylpyrrolidine
  • Styrene
  • Benzenoid
  • Pyrrolidine
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Acetal
  • Carboxylic acid derivative
  • Oxacycle
  • Azacycle
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
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
PropertyValueSource
logP3.77ALOGPS
logP3.22ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)0.12ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area38.77 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity86.41 m³·mol⁻¹ChemAxon
Polarizability34.89 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+174.31932859911
AllCCS[M+H-H2O]+170.90332859911
AllCCS[M+Na]+178.39632859911
AllCCS[M+NH4]+177.48632859911
AllCCS[M-H]-178.78332859911
AllCCS[M+Na-2H]-178.94832859911
AllCCS[M+HCOO]-179.27132859911
DeepCCS[M+H]+175.40430932474
DeepCCS[M-H]-173.04630932474
DeepCCS[M-2H]-205.93130932474
DeepCCS[M+Na]+181.49730932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-trans-Piperamide-C-7-1 10V, Positive-QTOFsplash10-0udi-3229000000-5e0d604066cadaf452ac2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-trans-Piperamide-C-7-1 20V, Positive-QTOFsplash10-0fk9-9742000000-279ae3d7e7915108f9f52016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-trans-Piperamide-C-7-1 40V, Positive-QTOFsplash10-00di-9200000000-e6118b2ad304769343c62016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-trans-Piperamide-C-7-1 10V, Negative-QTOFsplash10-0udi-0019000000-0340010ff10e343360402016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-trans-Piperamide-C-7-1 20V, Negative-QTOFsplash10-0uk9-9166000000-6481c965d782f89515552016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-trans-Piperamide-C-7-1 40V, Negative-QTOFsplash10-00di-9000000000-5b5533bdffd9ab6c08602016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-trans-Piperamide-C-7-1 10V, Positive-QTOFsplash10-0udi-0029000000-6817b6f20dd4a9348d372021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-trans-Piperamide-C-7-1 20V, Positive-QTOFsplash10-0uk9-8797000000-ab7e6bf0b518085f1c542021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-trans-Piperamide-C-7-1 40V, Positive-QTOFsplash10-00di-7930000000-82e8b6e273e5142353962021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-trans-Piperamide-C-7-1 10V, Negative-QTOFsplash10-0udi-0009000000-d8889aea2cbe8e49784e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-trans-Piperamide-C-7-1 20V, Negative-QTOFsplash10-0udi-1029000000-93ea6f8d2bc4d98e77542021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-trans-Piperamide-C-7-1 40V, Negative-QTOFsplash10-0002-2490000000-8e23f701ba2d8b1a64062021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB006610
KNApSAcK IDC00054868
Chemspider ID9132808
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10957591
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 ReferencesNot Available