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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 06:41:05 UTC

Update Date

2021-09-23 06:41:05 UTC

HMDB ID

HMDB0302111

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Piperchabamide D

Description

(2E,10E)-11-(2H-1,3-benzodioxol-5-yl)-N-(butan-2-yl)undeca-2,10-dienimidic acid 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 (2E,10E)-11-(2H-1,3-benzodioxol-5-yl)-N-(butan-2-yl)undeca-2,10-dienimidic acid.

Structure

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

 
  Mrv0541 02241220432D          

 26 27  0  0  0  0            999 V2000
   -3.6830   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3975   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3975   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6830   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9686   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8252   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6038   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0327   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7472   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1761   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6830    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8906   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1761   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8906   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1120   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6830   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3897   -0.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6051   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6051   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3897   -1.6986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8746   -1.0312    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  1  0  0  0  0
  1  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  1 16  2  0  0  0  0
 17 15  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 24  2  0  0  0  0
 17 23  2  0  0  0  0
  3 20  1  0  0  0  0
  4 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
M  END

HMDB0302111
     RDKit          3D
Piperchabamide D
 57 58  0  0  0  0  0  0  0  0999 V2000
    8.7516    1.4461    0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2961    0.9921    0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0532   -0.1211   -0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3527    0.3294   -1.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6179   -0.4104   -0.1771 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2009   -1.6984    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588   -2.5784    0.4425 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8044   -2.0373    0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8886   -1.1320   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4546   -1.5418    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283   -0.6611    1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6071   -0.9871    1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4191   -0.8247    0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390    0.5906   -0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246    0.8777   -1.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5937    0.7450   -1.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2555    0.6226   -0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7033    0.4954   -0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4906    0.4922   -1.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8608    0.3630   -1.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4817    0.2367   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6676    0.2414    0.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3275    0.3671    0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4840    0.1027    2.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8080    0.3832    1.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7884    0.0953    0.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8242    2.4204    1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4102    0.7466    1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0451    1.5097   -0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1325    0.6034    1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6079    1.8306    0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6316   -1.0093    0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2644   -0.1900   -2.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5314    0.0405   -2.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4406    1.4365   -1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0021    0.3905   -0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5086   -3.0650    0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938   -0.1173   -0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0037   -1.3140   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500   -2.6030    0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0107    0.4152    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3563   -0.8590    2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207   -2.0063    1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0127   -0.2829    2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902   -1.4941   -0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255   -1.1824    0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533    1.2621    0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2731    0.8933   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9506    1.9600   -1.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8056    0.2367   -2.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1528    0.7529   -2.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7192    0.6415    0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0712    0.5869   -2.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4672    0.3628   -2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7180    0.3681    1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5582   -0.2005    2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9516    1.4779    1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 23 18  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 19 53  1  0
 20 54  1  0
 23 55  1  0
 25 56  1  0
 25 57  1  0
M  END

 
  Mrv0541 02241220432D          

 26 27  0  0  0  0            999 V2000
   -3.6830   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3975   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3975   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6830   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9686   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8252   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6038   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0327   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7472   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1761   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6830    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8906   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1761   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8906   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1120   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6830   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3897   -0.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6051   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6051   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3897   -1.6986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8746   -1.0312    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  1  0  0  0  0
  1  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  1 16  2  0  0  0  0
 17 15  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 24  2  0  0  0  0
 17 23  2  0  0  0  0
  3 20  1  0  0  0  0
  4 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302111

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)NC(=O)\C=C\CCCCCC\C=C\C1=CC=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H31NO3/c1-3-18(2)23-22(24)13-11-9-7-5-4-6-8-10-12-19-14-15-20-21(16-19)26-17-25-20/h10-16,18H,3-9,17H2,1-2H3,(H,23,24)/b12-10+,13-11+

> <INCHI_KEY>
ZPWYMHRULDAEAS-DCIPZJNNSA-N

> <FORMULA>
C22H31NO3

> <MOLECULAR_WEIGHT>
357.4864

> <EXACT_MASS>
357.230393863

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
43.37038762680229

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,10E)-11-(2H-1,3-benzodioxol-5-yl)-N-(butan-2-yl)undeca-2,10-dienamide

> <ALOGPS_LOGP>
5.95

> <JCHEM_LOGP>
5.666586217333334

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.367782017430134

> <JCHEM_PKA_STRONGEST_BASIC>
2.244113996609245

> <JCHEM_POLAR_SURFACE_AREA>
47.56

> <JCHEM_REFRACTIVITY>
107.16170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.97e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,10E)-11-(2H-1,3-benzodioxol-5-yl)-N-(sec-butyl)undeca-2,10-dienamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302111
     RDKit          3D
Piperchabamide D
 57 58  0  0  0  0  0  0  0  0999 V2000
    8.7516    1.4461    0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2961    0.9921    0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0532   -0.1211   -0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3527    0.3294   -1.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6179   -0.4104   -0.1771 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2009   -1.6984    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588   -2.5784    0.4425 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8044   -2.0373    0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8886   -1.1320   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4546   -1.5418    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283   -0.6611    1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6071   -0.9871    1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4191   -0.8247    0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390    0.5906   -0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246    0.8777   -1.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5937    0.7450   -1.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2555    0.6226   -0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7033    0.4954   -0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4906    0.4922   -1.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8608    0.3630   -1.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4817    0.2367   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6676    0.2414    0.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3275    0.3671    0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4840    0.1027    2.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8080    0.3832    1.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7884    0.0953    0.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8242    2.4204    1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4102    0.7466    1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0451    1.5097   -0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1325    0.6034    1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6079    1.8306    0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6316   -1.0093    0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2644   -0.1900   -2.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5314    0.0405   -2.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4406    1.4365   -1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0021    0.3905   -0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5086   -3.0650    0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938   -0.1173   -0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0037   -1.3140   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500   -2.6030    0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0107    0.4152    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3563   -0.8590    2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207   -2.0063    1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0127   -0.2829    2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902   -1.4941   -0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255   -1.1824    0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533    1.2621    0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2731    0.8933   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9506    1.9600   -1.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8056    0.2367   -2.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1528    0.7529   -2.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7192    0.6415    0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0712    0.5869   -2.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4672    0.3628   -2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7180    0.3681    1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5582   -0.2005    2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9516    1.4779    1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 23 18  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 19 53  1  0
 20 54  1  0
 23 55  1  0
 25 56  1  0
 25 57  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.875  -0.385   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -8.209  -1.155   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -8.209  -2.695   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.875  -3.465   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.541  -1.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.208  -0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.874  -1.155   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.540  -0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.207  -1.155   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.127  -0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.461  -1.155   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.794  -0.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.128  -1.155   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.462  -0.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.795  -1.155   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.875   1.155   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.129  -0.385   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.795  -2.695   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.129  -3.465   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.542  -3.465   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.875  -5.005   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      11.927  -0.679   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.463  -1.155   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.463  -2.695   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      11.927  -3.171   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.833  -1.925   0.000  0.00  0.00           C+0
CONECT    1    2    5   16                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3   21                                                       
CONECT    5    1    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   17   18                                                  
CONECT   16    1                                                            
CONECT   17   15   23                                                       
CONECT   18   15   19                                                       
CONECT   19   18   24                                                       
CONECT   20    3                                                            
CONECT   21    4                                                            
CONECT   22   23   26                                                       
CONECT   23   17   22   24                                                  
CONECT   24   19   25   23                                                  
CONECT   25   24   26                                                       
CONECT   26   25   22                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0302111
HETATM    1  C1  UNL     1       8.752   1.446   0.722  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.296   0.992   0.766  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.053  -0.121  -0.244  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.353   0.329  -1.644  1.00  0.00           C  
HETATM    5  N1  UNL     1       5.618  -0.410  -0.177  1.00  0.00           N  
HETATM    6  C5  UNL     1       5.201  -1.698   0.184  1.00  0.00           C  
HETATM    7  O1  UNL     1       6.059  -2.578   0.442  1.00  0.00           O  
HETATM    8  C6  UNL     1       3.804  -2.037   0.266  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.889  -1.132  -0.001  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.455  -1.542   0.101  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.828  -0.661   1.134  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.607  -0.987   1.328  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.419  -0.825   0.068  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.339   0.591  -0.422  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.125   0.878  -1.656  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.594   0.745  -1.523  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.255   0.623  -0.402  1.00  0.00           C  
HETATM   18  C16 UNL     1      -5.703   0.495  -0.396  1.00  0.00           C  
HETATM   19  C17 UNL     1      -6.491   0.492  -1.516  1.00  0.00           C  
HETATM   20  C18 UNL     1      -7.861   0.363  -1.367  1.00  0.00           C  
HETATM   21  C19 UNL     1      -8.482   0.237  -0.151  1.00  0.00           C  
HETATM   22  C20 UNL     1      -7.668   0.241   0.982  1.00  0.00           C  
HETATM   23  C21 UNL     1      -6.327   0.367   0.850  1.00  0.00           C  
HETATM   24  O2  UNL     1      -8.484   0.103   2.116  1.00  0.00           O  
HETATM   25  C22 UNL     1      -9.808   0.383   1.696  1.00  0.00           C  
HETATM   26  O3  UNL     1      -9.788   0.095   0.297  1.00  0.00           O  
HETATM   27  H1  UNL     1       8.824   2.420   1.237  1.00  0.00           H  
HETATM   28  H2  UNL     1       9.410   0.747   1.259  1.00  0.00           H  
HETATM   29  H3  UNL     1       9.045   1.510  -0.334  1.00  0.00           H  
HETATM   30  H4  UNL     1       7.132   0.603   1.790  1.00  0.00           H  
HETATM   31  H5  UNL     1       6.608   1.831   0.601  1.00  0.00           H  
HETATM   32  H6  UNL     1       7.632  -1.009   0.014  1.00  0.00           H  
HETATM   33  H7  UNL     1       8.264  -0.190  -2.028  1.00  0.00           H  
HETATM   34  H8  UNL     1       6.531   0.041  -2.342  1.00  0.00           H  
HETATM   35  H9  UNL     1       7.441   1.436  -1.712  1.00  0.00           H  
HETATM   36  H10 UNL     1       5.002   0.391  -0.411  1.00  0.00           H  
HETATM   37  H11 UNL     1       3.509  -3.065   0.554  1.00  0.00           H  
HETATM   38  H12 UNL     1       3.094  -0.117  -0.286  1.00  0.00           H  
HETATM   39  H13 UNL     1       1.004  -1.314  -0.887  1.00  0.00           H  
HETATM   40  H14 UNL     1       1.350  -2.603   0.312  1.00  0.00           H  
HETATM   41  H15 UNL     1       1.011   0.415   0.934  1.00  0.00           H  
HETATM   42  H16 UNL     1       1.356  -0.859   2.115  1.00  0.00           H  
HETATM   43  H17 UNL     1      -0.721  -2.006   1.750  1.00  0.00           H  
HETATM   44  H18 UNL     1      -1.013  -0.283   2.096  1.00  0.00           H  
HETATM   45  H19 UNL     1      -0.990  -1.494  -0.751  1.00  0.00           H  
HETATM   46  H20 UNL     1      -2.426  -1.182   0.286  1.00  0.00           H  
HETATM   47  H21 UNL     1      -1.753   1.262   0.390  1.00  0.00           H  
HETATM   48  H22 UNL     1      -0.273   0.893  -0.549  1.00  0.00           H  
HETATM   49  H23 UNL     1      -1.951   1.960  -1.927  1.00  0.00           H  
HETATM   50  H24 UNL     1      -1.806   0.237  -2.511  1.00  0.00           H  
HETATM   51  H25 UNL     1      -4.153   0.753  -2.463  1.00  0.00           H  
HETATM   52  H26 UNL     1      -3.719   0.641   0.541  1.00  0.00           H  
HETATM   53  H27 UNL     1      -6.071   0.587  -2.495  1.00  0.00           H  
HETATM   54  H28 UNL     1      -8.467   0.363  -2.269  1.00  0.00           H  
HETATM   55  H29 UNL     1      -5.718   0.368   1.739  1.00  0.00           H  
HETATM   56  H30 UNL     1     -10.558  -0.201   2.237  1.00  0.00           H  
HETATM   57  H31 UNL     1      -9.952   1.478   1.774  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4    5   32
CONECT    4   33   34   35
CONECT    5    6   36
CONECT    6    7    7    8
CONECT    8    9    9   37
CONECT    9   10   38
CONECT   10   11   39   40
CONECT   11   12   41   42
CONECT   12   13   43   44
CONECT   13   14   45   46
CONECT   14   15   47   48
CONECT   15   16   49   50
CONECT   16   17   17   51
CONECT   17   18   52
CONECT   18   19   19   23
CONECT   19   20   53
CONECT   20   21   21   54
CONECT   21   22   26
CONECT   22   23   23   24
CONECT   23   55
CONECT   24   25
CONECT   25   26   56   57
END

HMDB0302111
     RDKit          3D
Piperchabamide D
 57 58  0  0  0  0  0  0  0  0999 V2000
    8.7516    1.4461    0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2961    0.9921    0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0532   -0.1211   -0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3527    0.3294   -1.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6179   -0.4104   -0.1771 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2009   -1.6984    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588   -2.5784    0.4425 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8044   -2.0373    0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8886   -1.1320   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4546   -1.5418    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283   -0.6611    1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6071   -0.9871    1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4191   -0.8247    0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390    0.5906   -0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246    0.8777   -1.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5937    0.7450   -1.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2555    0.6226   -0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7033    0.4954   -0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4906    0.4922   -1.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8608    0.3630   -1.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4817    0.2367   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6676    0.2414    0.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3275    0.3671    0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4840    0.1027    2.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8080    0.3832    1.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7884    0.0953    0.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8242    2.4204    1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4102    0.7466    1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0451    1.5097   -0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1325    0.6034    1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6079    1.8306    0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6316   -1.0093    0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2644   -0.1900   -2.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5314    0.0405   -2.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4406    1.4365   -1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0021    0.3905   -0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5086   -3.0650    0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938   -0.1173   -0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0037   -1.3140   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500   -2.6030    0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0107    0.4152    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3563   -0.8590    2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207   -2.0063    1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0127   -0.2829    2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902   -1.4941   -0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255   -1.1824    0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533    1.2621    0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2731    0.8933   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9506    1.9600   -1.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8056    0.2367   -2.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1528    0.7529   -2.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7192    0.6415    0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0712    0.5869   -2.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4672    0.3628   -2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7180    0.3681    1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5582   -0.2005    2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9516    1.4779    1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 23 18  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 19 53  1  0
 20 54  1  0
 23 55  1  0
 25 56  1  0
 25 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2E,10E)-11-(2H-1,3-Benzodioxol-5-yl)-N-(butan-2-yl)undeca-2,10-dienimidate	Generator

Chemical Formula

C₂₂H₃₁NO₃

Average Molecular Weight

357.4864

Monoisotopic Molecular Weight

357.230393863

IUPAC Name

(2E,10E)-11-(2H-1,3-benzodioxol-5-yl)-N-(butan-2-yl)undeca-2,10-dienamide

Traditional Name

(2E,10E)-11-(2H-1,3-benzodioxol-5-yl)-N-(sec-butyl)undeca-2,10-dienamide

CAS Registry Number

Not Available

SMILES

CCC(C)NC(=O)\C=C\CCCCCC\C=C\C1=CC=C2OCOC2=C1

InChI Identifier

InChI=1S/C22H31NO3/c1-3-18(2)23-22(24)13-11-9-7-5-4-6-8-10-12-19-14-15-20-21(16-19)26-17-25-20/h10-16,18H,3-9,17H2,1-2H3,(H,23,24)/b12-10+,13-11+

InChI Key

ZPWYMHRULDAEAS-DCIPZJNNSA-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
Styrene
N-acyl-amine
Benzenoid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Acetal
Oxacycle
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302111)

Food

Herb and spice

Spice

Pepper (Spice) (FooDB: FOOD00139)

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	5.95	ALOGPS
logP	5.67	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	16.37	ChemAxon
pKa (Strongest Basic)	2.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	47.56 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	107.16 m³·mol⁻¹	ChemAxon
Polarizability	43.37 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
AllCCS	[M+H]+	193.083	32859911
AllCCS	[M+H-H2O]+	190.397	32859911
AllCCS	[M+Na]+	196.273	32859911
AllCCS	[M+NH4]+	195.562	32859911
AllCCS	[M-H]-	192.608	32859911
AllCCS	[M+Na-2H]-	193.891	32859911
AllCCS	[M+HCOO]-	195.458	32859911
DeepCCS	[M+H]+	193.39	30932474
DeepCCS	[M-H]-	190.881	30932474
DeepCCS	[M-2H]-	224.572	30932474
DeepCCS	[M+Na]+	199.924	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Piperchabamide D,1TMS,isomer #1	CCC(C)N(C(=O)/C=C/CCCCCC/C=C/C1=CC=C2OCOC2=C1)[Si](C)(C)C	2990.7	Semi standard non polar	33892256
Piperchabamide D,1TMS,isomer #1	CCC(C)N(C(=O)/C=C/CCCCCC/C=C/C1=CC=C2OCOC2=C1)[Si](C)(C)C	2960.4	Standard non polar	33892256
Piperchabamide D,1TMS,isomer #1	CCC(C)N(C(=O)/C=C/CCCCCC/C=C/C1=CC=C2OCOC2=C1)[Si](C)(C)C	3741.5	Standard polar	33892256
Piperchabamide D,1TBDMS,isomer #1	CCC(C)N(C(=O)/C=C/CCCCCC/C=C/C1=CC=C2OCOC2=C1)[Si](C)(C)C(C)(C)C	3202.1	Semi standard non polar	33892256
Piperchabamide D,1TBDMS,isomer #1	CCC(C)N(C(=O)/C=C/CCCCCC/C=C/C1=CC=C2OCOC2=C1)[Si](C)(C)C(C)(C)C	3188.1	Standard non polar	33892256
Piperchabamide D,1TBDMS,isomer #1	CCC(C)N(C(=O)/C=C/CCCCCC/C=C/C1=CC=C2OCOC2=C1)[Si](C)(C)C(C)(C)C	3784.3	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperchabamide D 10V, Positive-QTOF	splash10-0ab9-9017000000-fb8419fbda72e5e11cb0	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperchabamide D 20V, Positive-QTOF	splash10-05fr-9020000000-a54f7a92b70dbc9bd58c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperchabamide D 40V, Positive-QTOF	splash10-0ab9-9020000000-4cc143e9c2efcd37caf4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperchabamide D 10V, Negative-QTOF	splash10-0a4i-1019000000-802a963496a004621256	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperchabamide D 20V, Negative-QTOF	splash10-0ab9-5097000000-a5680597577a60414256	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperchabamide D 40V, Negative-QTOF	splash10-0ab9-9040000000-8abaadccf39ece0e7fd2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperchabamide D 10V, Positive-QTOF	splash10-0a4i-1019000000-4fc37cc83e7407ad11bd	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperchabamide D 20V, Positive-QTOF	splash10-0a4l-3295000000-ab782333bd5fe0f67067	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperchabamide D 40V, Positive-QTOF	splash10-0ir1-3920000000-d6161a054bf497585e31	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperchabamide D 10V, Negative-QTOF	splash10-0a4i-0009000000-bb207b62fe132176b257	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperchabamide D 20V, Negative-QTOF	splash10-0a4i-1039000000-afefcedb2867d7fef71f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperchabamide D 40V, Negative-QTOF	splash10-0006-9672000000-fc91725830feb72f2096	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001870

KNApSAcK ID

Not Available

Chemspider ID

59696286

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

Not Available

Showing metabocard for Piperchabamide D (HMDB0302111)

MOL for HMDB0302111 (Piperchabamide D)

3D MOL for HMDB0302111 (Piperchabamide D)

3D SDF for HMDB0302111 (Piperchabamide D)

3D-SDF for HMDB0302111 (Piperchabamide D)

PDB for HMDB0302111 (Piperchabamide D)

3D PDB for HMDB0302111 (Piperchabamide D)

SMILES for HMDB0302111 (Piperchabamide D)

INCHI for HMDB0302111 (Piperchabamide D)

Structure for HMDB0302111 (Piperchabamide D)

3D Structure for HMDB0302111 (Piperchabamide D)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra