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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:11:57 UTC

Update Date

2022-03-07 02:53:43 UTC

HMDB ID

HMDB0033466

Secondary Accession Numbers

HMDB33466

Metabolite Identification

Common Name

Di-4-coumaroylputrescine

Description

Di-4-coumaroylputrescine belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Di-4-coumaroylputrescine has been detected, but not quantified in, several different foods, such as fats and oils, fruits, pomes, pulses, and red raspberries (Rubus idaeus). This could make di-4-coumaroylputrescine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Di-4-coumaroylputrescine.

Structure

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

  Mrv0541 02241220102D          

 28 29  0  0  0  0            999 V2000
   -1.7846    0.2055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872   -0.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978   -1.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9258   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6404    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    1.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6430   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6404    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3591    1.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0738    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0738    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3591   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6430   -1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3604   -1.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722   -1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3604    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7856    1.4478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7856   -1.4478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 17  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 22  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  2  0  0  0  0
M  END

HMDB0033466
     RDKit          3D
Di-4-coumaroylputrescine
 52 53  0  0  0  0  0  0  0  0999 V2000
   -1.1277   -0.1011   -1.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083    0.5024   -1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3168   -0.2833   -0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4981    0.1992   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6119   -0.5585    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8356    0.0482    0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9169   -0.5943    1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8112   -1.9490    1.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9201   -2.5913    1.8828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6086   -2.5900    1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5378   -1.8944    0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2950    1.8676   -1.4580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2000    2.6131   -2.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139    2.6303   -1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1217    3.4148   -1.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3315    3.5833   -0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0092    2.4056   -0.4129 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6162    1.4692    0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306    1.6095    1.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197    0.2744    0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5287    0.0110    0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3103   -1.1971    0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151   -2.1091    1.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6862   -3.2502    1.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8641   -3.4942    1.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6347   -4.6218    1.2741 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2711   -2.5729    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5097   -1.4466   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1736   -1.3498   -0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6636    1.2680   -0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9121    1.0989    0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8713   -0.1080    1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5728   -3.0180    1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5559   -3.6411    1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6365   -2.4597    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1880    2.3752   -1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500    3.6835   -2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490    2.2156   -2.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3528    1.5805   -0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759    3.0248   -0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7455    4.4511   -1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884    2.9552   -2.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353    4.1285    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0526    4.3164   -1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611    2.2128   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0348   -0.4085    1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9360    0.6794   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032   -2.0100    2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3604   -3.9697    2.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3965   -5.3206    1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1941   -2.7083   -0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8131   -0.7110   -0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 11  5  1  0
 28 22  1  0
  3 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 20 46  1  0
 21 47  1  0
 23 48  1  0
 24 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
M  END

  Mrv0541 02241220102D          

 28 29  0  0  0  0            999 V2000
   -1.7846    0.2055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872   -0.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978   -1.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9258   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6404    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    1.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6430   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6404    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3591    1.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0738    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0738    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3591   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6430   -1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3604   -1.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722   -1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3604    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7856    1.4478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7856   -1.4478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 17  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 22  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033466

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(\C=C\C(=O)NCCCCNC(=O)\C=C\C2=CC=C(O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2O4/c25-19-9-3-17(4-10-19)7-13-21(27)23-15-1-2-16-24-22(28)14-8-18-5-11-20(26)12-6-18/h3-14,25-26H,1-2,15-16H2,(H,23,27)(H,24,28)/b13-7+,14-8+

> <INCHI_KEY>
PYVBFDCHJDMSMM-FNCQTZNRSA-N

> <FORMULA>
C22H24N2O4

> <MOLECULAR_WEIGHT>
380.437

> <EXACT_MASS>
380.173607266

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
42.977956534552206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(4-hydroxyphenyl)-N-{4-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]butyl}prop-2-enamide

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.9043062473333334

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.721097168664974

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.119037425396323

> <JCHEM_PKA_STRONGEST_BASIC>
1.824683880961912

> <JCHEM_POLAR_SURFACE_AREA>
98.66

> <JCHEM_REFRACTIVITY>
111.06040000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(4-hydroxyphenyl)-N-{4-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]butyl}prop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033466
     RDKit          3D
Di-4-coumaroylputrescine
 52 53  0  0  0  0  0  0  0  0999 V2000
   -1.1277   -0.1011   -1.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083    0.5024   -1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3168   -0.2833   -0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4981    0.1992   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6119   -0.5585    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8356    0.0482    0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9169   -0.5943    1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8112   -1.9490    1.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9201   -2.5913    1.8828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6086   -2.5900    1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5378   -1.8944    0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2950    1.8676   -1.4580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2000    2.6131   -2.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139    2.6303   -1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1217    3.4148   -1.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3315    3.5833   -0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0092    2.4056   -0.4129 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6162    1.4692    0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306    1.6095    1.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197    0.2744    0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5287    0.0110    0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3103   -1.1971    0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151   -2.1091    1.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6862   -3.2502    1.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8641   -3.4942    1.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6347   -4.6218    1.2741 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2711   -2.5729    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5097   -1.4466   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1736   -1.3498   -0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6636    1.2680   -0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9121    1.0989    0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8713   -0.1080    1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5728   -3.0180    1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5559   -3.6411    1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6365   -2.4597    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1880    2.3752   -1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500    3.6835   -2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490    2.2156   -2.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3528    1.5805   -0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759    3.0248   -0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7455    4.4511   -1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884    2.9552   -2.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353    4.1285    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0526    4.3164   -1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611    2.2128   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0348   -0.4085    1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9360    0.6794   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032   -2.0100    2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3604   -3.9697    2.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3965   -5.3206    1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1941   -2.7083   -0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8131   -0.7110   -0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 11  5  1  0
 28 22  1  0
  3 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 20 46  1  0
 21 47  1  0
 23 48  1  0
 24 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
M  END

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  N   UNK     0      -3.331   0.384   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -1.997  -0.386   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.663   0.384   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.668  -0.386   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.002   0.384   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.336  -0.386   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -4.663  -0.386   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.996   0.384   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.663  -1.928   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -7.328  -0.386   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.662   0.384   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.667   0.384   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.002  -0.386   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.667   1.925   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.333   0.384   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.667  -0.386   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.662   1.925   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.004   2.677   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -11.338   1.925   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -11.338   0.384   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.004  -0.386   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.667  -1.928   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.006  -2.682   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.335  -1.928   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.335  -0.386   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.006   0.384   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -12.666   2.703   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      12.666  -2.703   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5   12                                                       
CONECT    7    1    8    9                                                  
CONECT    8    7   10                                                       
CONECT    9    7                                                            
CONECT   10    8   11                                                       
CONECT   11   10   17   21                                                  
CONECT   12    6   13   14                                                  
CONECT   13   12   15                                                       
CONECT   14   12                                                            
CONECT   15   13   16                                                       
CONECT   16   15   22   26                                                  
CONECT   17   11   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   11   20                                                       
CONECT   22   16   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   16   25                                                       
CONECT   27   19                                                            
CONECT   28   24                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0033466
HETATM    1  O1  UNL     1      -1.128  -0.101  -1.353  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.208   0.502  -1.143  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.317  -0.283  -0.574  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.498   0.199  -0.300  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.612  -0.558   0.263  1.00  0.00           C  
HETATM    6  C5  UNL     1      -6.836   0.048   0.520  1.00  0.00           C  
HETATM    7  C6  UNL     1      -7.917  -0.594   1.044  1.00  0.00           C  
HETATM    8  C7  UNL     1      -7.811  -1.949   1.350  1.00  0.00           C  
HETATM    9  O2  UNL     1      -8.920  -2.591   1.883  1.00  0.00           O  
HETATM   10  C8  UNL     1      -6.609  -2.590   1.109  1.00  0.00           C  
HETATM   11  C9  UNL     1      -5.538  -1.894   0.575  1.00  0.00           C  
HETATM   12  N1  UNL     1      -2.295   1.868  -1.458  1.00  0.00           N  
HETATM   13  C10 UNL     1      -1.200   2.613  -2.008  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.014   2.630  -1.045  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.122   3.415  -1.638  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.331   3.583  -0.820  1.00  0.00           C  
HETATM   17  N2  UNL     1       3.009   2.406  -0.413  1.00  0.00           N  
HETATM   18  C14 UNL     1       2.616   1.469   0.526  1.00  0.00           C  
HETATM   19  O3  UNL     1       1.531   1.609   1.194  1.00  0.00           O  
HETATM   20  C15 UNL     1       3.420   0.274   0.801  1.00  0.00           C  
HETATM   21  C16 UNL     1       4.529   0.011   0.200  1.00  0.00           C  
HETATM   22  C17 UNL     1       5.310  -1.197   0.500  1.00  0.00           C  
HETATM   23  C18 UNL     1       4.915  -2.109   1.426  1.00  0.00           C  
HETATM   24  C19 UNL     1       5.686  -3.250   1.686  1.00  0.00           C  
HETATM   25  C20 UNL     1       6.864  -3.494   1.023  1.00  0.00           C  
HETATM   26  O4  UNL     1       7.635  -4.622   1.274  1.00  0.00           O  
HETATM   27  C21 UNL     1       7.271  -2.573   0.083  1.00  0.00           C  
HETATM   28  C22 UNL     1       6.510  -1.447  -0.174  1.00  0.00           C  
HETATM   29  H1  UNL     1      -3.174  -1.350  -0.354  1.00  0.00           H  
HETATM   30  H2  UNL     1      -4.664   1.268  -0.514  1.00  0.00           H  
HETATM   31  H3  UNL     1      -6.912   1.099   0.282  1.00  0.00           H  
HETATM   32  H4  UNL     1      -8.871  -0.108   1.241  1.00  0.00           H  
HETATM   33  H5  UNL     1      -9.573  -3.018   1.219  1.00  0.00           H  
HETATM   34  H6  UNL     1      -6.556  -3.641   1.355  1.00  0.00           H  
HETATM   35  H7  UNL     1      -4.637  -2.460   0.415  1.00  0.00           H  
HETATM   36  H8  UNL     1      -3.188   2.375  -1.291  1.00  0.00           H  
HETATM   37  H9  UNL     1      -1.450   3.683  -2.149  1.00  0.00           H  
HETATM   38  H10 UNL     1      -0.849   2.216  -2.983  1.00  0.00           H  
HETATM   39  H11 UNL     1       0.353   1.580  -0.962  1.00  0.00           H  
HETATM   40  H12 UNL     1      -0.276   3.025  -0.077  1.00  0.00           H  
HETATM   41  H13 UNL     1       0.745   4.451  -1.952  1.00  0.00           H  
HETATM   42  H14 UNL     1       1.388   2.955  -2.654  1.00  0.00           H  
HETATM   43  H15 UNL     1       2.035   4.129   0.136  1.00  0.00           H  
HETATM   44  H16 UNL     1       3.053   4.316  -1.320  1.00  0.00           H  
HETATM   45  H17 UNL     1       3.961   2.213  -0.899  1.00  0.00           H  
HETATM   46  H18 UNL     1       3.035  -0.409   1.557  1.00  0.00           H  
HETATM   47  H19 UNL     1       4.936   0.679  -0.563  1.00  0.00           H  
HETATM   48  H20 UNL     1       4.003  -2.010   2.003  1.00  0.00           H  
HETATM   49  H21 UNL     1       5.360  -3.970   2.426  1.00  0.00           H  
HETATM   50  H22 UNL     1       7.397  -5.321   1.937  1.00  0.00           H  
HETATM   51  H23 UNL     1       8.194  -2.708  -0.476  1.00  0.00           H  
HETATM   52  H24 UNL     1       6.813  -0.711  -0.910  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   29
CONECT    4    5   30
CONECT    5    6    6   11
CONECT    6    7   31
CONECT    7    8    8   32
CONECT    8    9   10
CONECT    9   33
CONECT   10   11   11   34
CONECT   11   35
CONECT   12   13   36
CONECT   13   14   37   38
CONECT   14   15   39   40
CONECT   15   16   41   42
CONECT   16   17   43   44
CONECT   17   18   45
CONECT   18   19   19   20
CONECT   20   21   21   46
CONECT   21   22   47
CONECT   22   23   23   28
CONECT   23   24   48
CONECT   24   25   25   49
CONECT   25   26   27
CONECT   26   50
CONECT   27   28   28   51
CONECT   28   52
END

HMDB0033466
     RDKit          3D
Di-4-coumaroylputrescine
 52 53  0  0  0  0  0  0  0  0999 V2000
   -1.1277   -0.1011   -1.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083    0.5024   -1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3168   -0.2833   -0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4981    0.1992   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6119   -0.5585    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8356    0.0482    0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9169   -0.5943    1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8112   -1.9490    1.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9201   -2.5913    1.8828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6086   -2.5900    1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5378   -1.8944    0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2950    1.8676   -1.4580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2000    2.6131   -2.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139    2.6303   -1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1217    3.4148   -1.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3315    3.5833   -0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0092    2.4056   -0.4129 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6162    1.4692    0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306    1.6095    1.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197    0.2744    0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5287    0.0110    0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3103   -1.1971    0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151   -2.1091    1.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6862   -3.2502    1.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8641   -3.4942    1.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6347   -4.6218    1.2741 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2711   -2.5729    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5097   -1.4466   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1736   -1.3498   -0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6636    1.2680   -0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9121    1.0989    0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8713   -0.1080    1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5728   -3.0180    1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5559   -3.6411    1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6365   -2.4597    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1880    2.3752   -1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500    3.6835   -2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490    2.2156   -2.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3528    1.5805   -0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759    3.0248   -0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7455    4.4511   -1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884    2.9552   -2.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353    4.1285    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0526    4.3164   -1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611    2.2128   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0348   -0.4085    1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9360    0.6794   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032   -2.0100    2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3604   -3.9697    2.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3965   -5.3206    1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1941   -2.7083   -0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8131   -0.7110   -0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 11  5  1  0
 28 22  1  0
  3 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 20 46  1  0
 21 47  1  0
 23 48  1  0
 24 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N,N'-1,4-butanediylbis[3-(4-hydroxyphenyl)-2-propenamide], 9ci	HMDB
N,N'-bis(4-hydroxycinnamoyl)-1,4-butanediamine	HMDB
(2E)-N-(4-{[(2E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]amino}butyl)-3-(4-hydroxyphenyl)prop-2-enimidate	Generator

Chemical Formula

C₂₂H₂₄N₂O₄

Average Molecular Weight

380.437

Monoisotopic Molecular Weight

380.173607266

IUPAC Name

(2E)-3-(4-hydroxyphenyl)-N-{4-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]butyl}prop-2-enamide

Traditional Name

(2E)-3-(4-hydroxyphenyl)-N-{4-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]butyl}prop-2-enamide

CAS Registry Number

37946-59-1

SMILES

OC1=CC=C(\C=C\C(=O)NCCCCNC(=O)\C=C\C2=CC=C(O)C=C2)C=C1

InChI Identifier

InChI=1S/C22H24N2O4/c25-19-9-3-17(4-10-19)7-13-21(27)23-15-1-2-16-24-22(28)14-8-18-5-11-20(26)12-6-18/h3-14,25-26H,1-2,15-16H2,(H,23,27)(H,24,28)/b13-7+,14-8+

InChI Key

PYVBFDCHJDMSMM-FNCQTZNRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Cinnamic acid amide
Coumaric acid or derivatives
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0033466)
Cell membrane (HMDB: HMDB0033466)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033466)

Source

Exogenous

Exogenous (HMDB: HMDB0033466)

Food

Food (HMDB: HMDB0033466)

Fruit

Berry

Red raspberry (FooDB: FOOD00162)

Pome

Pomes (FooDB: FOOD00856)

Fruits (FooDB: FOOD00871)

Pulse

Pulses (FooDB: FOOD00867)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Plant (HMDB: HMDB0033466)
Fabaceae (HMDB: HMDB0033466)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033466)

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	182 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0042 g/L	ALOGPS
logP	2.74	ALOGPS
logP	2.9	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	9.12	ChemAxon
pKa (Strongest Basic)	1.82	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	98.66 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	111.06 m³·mol⁻¹	ChemAxon
Polarizability	42.98 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	194.776	30932474
DeepCCS	[M-H]-	192.419	30932474
DeepCCS	[M-2H]-	226.173	30932474
DeepCCS	[M+Na]+	201.521	30932474
AllCCS	[M+H]+	191.8	32859911
AllCCS	[M+H-H2O]+	189.1	32859911
AllCCS	[M+NH4]+	194.2	32859911
AllCCS	[M+Na]+	194.9	32859911
AllCCS	[M-H]-	190.4	32859911
AllCCS	[M+Na-2H]-	191.0	32859911
AllCCS	[M+HCOO]-	191.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Di-4-coumaroylputrescine	OC1=CC=C(\C=C\C(=O)NCCCCNC(=O)\C=C\C2=CC=C(O)C=C2)C=C1	5618.3	Standard polar	33892256
Di-4-coumaroylputrescine	OC1=CC=C(\C=C\C(=O)NCCCCNC(=O)\C=C\C2=CC=C(O)C=C2)C=C1	3190.2	Standard non polar	33892256
Di-4-coumaroylputrescine	OC1=CC=C(\C=C\C(=O)NCCCCNC(=O)\C=C\C2=CC=C(O)C=C2)C=C1	4413.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Di-4-coumaroylputrescine,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCNC(=O)/C=C/C2=CC=C(O)C=C2)C=C1	4079.1	Semi standard non polar	33892256
Di-4-coumaroylputrescine,1TMS,isomer #2	C[Si](C)(C)N(CCCCNC(=O)/C=C/C1=CC=C(O)C=C1)C(=O)/C=C/C1=CC=C(O)C=C1	4069.2	Semi standard non polar	33892256
Di-4-coumaroylputrescine,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCNC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C=C1	4160.5	Semi standard non polar	33892256
Di-4-coumaroylputrescine,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCNC(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C)C=C1	4109.3	Semi standard non polar	33892256
Di-4-coumaroylputrescine,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCN(C(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C)C=C1	4109.9	Semi standard non polar	33892256
Di-4-coumaroylputrescine,2TMS,isomer #4	C[Si](C)(C)N(CCCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C)C(=O)/C=C/C1=CC=C(O)C=C1	4124.0	Semi standard non polar	33892256
Di-4-coumaroylputrescine,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)C=C1	4127.2	Semi standard non polar	33892256
Di-4-coumaroylputrescine,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)C=C1	3974.5	Standard non polar	33892256
Di-4-coumaroylputrescine,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCN(C(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	4089.2	Semi standard non polar	33892256
Di-4-coumaroylputrescine,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCN(C(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	3847.1	Standard non polar	33892256
Di-4-coumaroylputrescine,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	4092.5	Semi standard non polar	33892256
Di-4-coumaroylputrescine,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	3670.3	Standard non polar	33892256
Di-4-coumaroylputrescine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCNC(=O)/C=C/C2=CC=C(O)C=C2)C=C1	4338.8	Semi standard non polar	33892256
Di-4-coumaroylputrescine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCCNC(=O)/C=C/C1=CC=C(O)C=C1)C(=O)/C=C/C1=CC=C(O)C=C1	4315.3	Semi standard non polar	33892256
Di-4-coumaroylputrescine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCNC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C=C1	4740.2	Semi standard non polar	33892256
Di-4-coumaroylputrescine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCNC(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)C=C1	4642.9	Semi standard non polar	33892256
Di-4-coumaroylputrescine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCN(C(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)C=C1	4643.6	Semi standard non polar	33892256
Di-4-coumaroylputrescine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)C(=O)/C=C/C1=CC=C(O)C=C1	4587.7	Semi standard non polar	33892256
Di-4-coumaroylputrescine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C=C1	4907.6	Semi standard non polar	33892256
Di-4-coumaroylputrescine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C=C1	4517.4	Standard non polar	33892256
Di-4-coumaroylputrescine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCN(C(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4816.1	Semi standard non polar	33892256
Di-4-coumaroylputrescine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCN(C(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4296.2	Standard non polar	33892256
Di-4-coumaroylputrescine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5031.3	Semi standard non polar	33892256
Di-4-coumaroylputrescine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4215.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Di-4-coumaroylputrescine GC-MS (Non-derivatized) - 70eV, Positive	splash10-016s-1920000000-497bd0d6572bc632dd6a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Di-4-coumaroylputrescine GC-MS (2 TMS) - 70eV, Positive	splash10-014i-1190010000-4f10b7baca60f8c2c7f9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Di-4-coumaroylputrescine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Di-4-coumaroylputrescine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Di-4-coumaroylputrescine 10V, Positive-QTOF	splash10-001i-2295000000-98102610eb06433b2311	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Di-4-coumaroylputrescine 20V, Positive-QTOF	splash10-00kr-9460000000-c25644a3f7325cfa3c9d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Di-4-coumaroylputrescine 40V, Positive-QTOF	splash10-00ri-9500000000-f8efed01bbbfa0f2a3e6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Di-4-coumaroylputrescine 10V, Negative-QTOF	splash10-004i-0219000000-81920b18197573140397	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Di-4-coumaroylputrescine 20V, Negative-QTOF	splash10-03fr-0956000000-4fdcb8cb5ca0d6c705b4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Di-4-coumaroylputrescine 40V, Negative-QTOF	splash10-01ox-6900000000-df2223def2a642b944ba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Di-4-coumaroylputrescine 10V, Positive-QTOF	splash10-001i-0009000000-b4027030ec67e9594d18	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Di-4-coumaroylputrescine 20V, Positive-QTOF	splash10-001j-0946000000-bd6bf86b5f6810299c12	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Di-4-coumaroylputrescine 40V, Positive-QTOF	splash10-0gb9-2901000000-f6529f1ad27d5e4860c2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Di-4-coumaroylputrescine 10V, Negative-QTOF	splash10-004i-0009000000-210e3a4405f0f36aaf5d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Di-4-coumaroylputrescine 20V, Negative-QTOF	splash10-00or-0749000000-92b4d555d08e97cee48b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Di-4-coumaroylputrescine 40V, Negative-QTOF	splash10-014i-0910000000-dc4a742c33368c234522	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB011508

KNApSAcK ID

C00054926

Chemspider ID

30777007

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44241258

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1835861

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Di-4-coumaroylputrescine (HMDB0033466)

MOL for HMDB0033466 (Di-4-coumaroylputrescine)

3D MOL for HMDB0033466 (Di-4-coumaroylputrescine)

3D SDF for HMDB0033466 (Di-4-coumaroylputrescine)

3D-SDF for HMDB0033466 (Di-4-coumaroylputrescine)

PDB for HMDB0033466 (Di-4-coumaroylputrescine)

3D PDB for HMDB0033466 (Di-4-coumaroylputrescine)

SMILES for HMDB0033466 (Di-4-coumaroylputrescine)

INCHI for HMDB0033466 (Di-4-coumaroylputrescine)

Structure for HMDB0033466 (Di-4-coumaroylputrescine)

3D Structure for HMDB0033466 (Di-4-coumaroylputrescine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra