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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:12:00 UTC

Update Date

2022-03-07 02:53:43 UTC

HMDB ID

HMDB0033467

Secondary Accession Numbers

HMDB33467

Metabolite Identification

Common Name

Dicaffeoylputrescine

Description

Dicaffeoylputrescine belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. Dicaffeoylputrescine has been detected, but not quantified in, fats and oils and pomes. This could make dicaffeoylputrescine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Dicaffeoylputrescine.

Structure

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


  Mrv0541 02241209572D          

 30 31  0  0  0  0            999 V2000
   -1.7831    0.6122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3538    0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3593    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740    0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886    0.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4964    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2110    0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4964   -0.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9242    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6389    0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    1.4382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6389    1.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3577    1.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0724    1.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0724    0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3577    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445   -0.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3618   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0738   -0.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0738    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3618    0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7842    1.8546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7870   -1.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7870    0.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3632   -1.8546    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
 20 29  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 30  1  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

HMDB0033467
     RDKit          3D
Dicaffeoylputrescine
 54 55  0  0  0  0  0  0  0  0999 V2000
    3.1808    1.1055   -0.8177 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5772   -0.0323   -0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060   -0.3732   -0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9514    0.5148   -0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3817    0.2717   -0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9362   -0.9416   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3013   -1.1096    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -0.0690   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5612   -0.3083   -0.1309 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6515    1.1427   -0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5018    2.2226   -0.8543 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2791    1.2985   -0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360   -1.0521   -0.2536 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228   -0.8357   -0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092    0.2038    0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7588    0.3884    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5775   -0.8286    0.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0087   -0.5377    0.5078 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9825   -1.5388    0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5622   -2.7006    1.0295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4170   -1.3140    0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9171   -0.1610    0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3386    0.0965    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2596   -0.9043    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6155   -0.6030    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0320    0.6428   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3891    0.8789   -0.4480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1229    1.6629   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5881    2.9027   -0.8461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7966    1.3615   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3051   -1.3731   -0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6296    1.5057   -0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494   -1.7699    0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7217   -2.0656    0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2309    0.4186   -0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4915    2.2000   -0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    2.2784   -0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544   -2.0316    0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6759   -1.7921   -0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9164   -0.5458   -1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.1666    0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8916   -0.1094    1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9524    0.7115   -0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1319    1.2291    1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682   -1.1220    1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3064   -1.7101    0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2591    0.4158    0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0559   -2.1567    0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2364    0.6806    0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9946   -1.9218    0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3058   -1.4105    0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0738    0.1589   -0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0313    3.7129   -1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0700    2.1470   -0.4734 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  1  0
 10 12  2  0
  2 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  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 12  5  1  0
 30 23  1  0
  3 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
  9 35  1  0
 11 36  1  0
 12 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
 17 46  1  0
 18 47  1  0
 21 48  1  0
 22 49  1  0
 24 50  1  0
 25 51  1  0
 27 52  1  0
 29 53  1  0
 30 54  1  0
M  END


  Mrv0541 02241209572D          

 30 31  0  0  0  0            999 V2000
   -1.7831    0.6122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3538    0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3593    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740    0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886    0.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4964    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2110    0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4964   -0.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9242    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6389    0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    1.4382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6389    1.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3577    1.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0724    1.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0724    0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3577    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445   -0.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3618   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0738   -0.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0738    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3618    0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7842    1.8546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7870   -1.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7870    0.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3632   -1.8546    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
 20 29  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 30  1  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>
HMDB0033467

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(\C=C\C(=O)NCCCCNC(=O)\C=C\C2=CC(O)=C(O)C=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2O6/c25-17-7-3-15(13-19(17)27)5-9-21(29)23-11-1-2-12-24-22(30)10-6-16-4-8-18(26)20(28)14-16/h3-10,13-14,25-28H,1-2,11-12H2,(H,23,29)(H,24,30)/b9-5+,10-6+

> <INCHI_KEY>
WKIWXOKCKNMLIX-NXZHAISVSA-N

> <FORMULA>
C22H24N2O6

> <MOLECULAR_WEIGHT>
412.4358

> <EXACT_MASS>
412.16343651

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.78396589216702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.2971756039999995

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.521366129152621

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.919647870714906

> <JCHEM_PKA_STRONGEST_BASIC>
1.8237325147857895

> <JCHEM_POLAR_SURFACE_AREA>
139.12

> <JCHEM_REFRACTIVITY>
115.02220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033467
     RDKit          3D
Dicaffeoylputrescine
 54 55  0  0  0  0  0  0  0  0999 V2000
    3.1808    1.1055   -0.8177 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5772   -0.0323   -0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060   -0.3732   -0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9514    0.5148   -0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3817    0.2717   -0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9362   -0.9416   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3013   -1.1096    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -0.0690   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5612   -0.3083   -0.1309 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6515    1.1427   -0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5018    2.2226   -0.8543 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2791    1.2985   -0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360   -1.0521   -0.2536 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228   -0.8357   -0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092    0.2038    0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7588    0.3884    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5775   -0.8286    0.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0087   -0.5377    0.5078 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9825   -1.5388    0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5622   -2.7006    1.0295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4170   -1.3140    0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9171   -0.1610    0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3386    0.0965    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2596   -0.9043    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6155   -0.6030    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0320    0.6428   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3891    0.8789   -0.4480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1229    1.6629   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5881    2.9027   -0.8461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7966    1.3615   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3051   -1.3731   -0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6296    1.5057   -0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494   -1.7699    0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7217   -2.0656    0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2309    0.4186   -0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4915    2.2000   -0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    2.2784   -0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544   -2.0316    0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6759   -1.7921   -0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9164   -0.5458   -1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.1666    0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8916   -0.1094    1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9524    0.7115   -0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1319    1.2291    1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682   -1.1220    1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3064   -1.7101    0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2591    0.4158    0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0559   -2.1567    0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2364    0.6806    0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9946   -1.9218    0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3058   -1.4105    0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0738    0.1589   -0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0313    3.7129   -1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0700    2.1470   -0.4734 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  1  0
 10 12  2  0
  2 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  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 12  5  1  0
 30 23  1  0
  3 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
  9 35  1  0
 11 36  1  0
 12 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
 17 46  1  0
 18 47  1  0
 21 48  1  0
 22 49  1  0
 24 50  1  0
 25 51  1  0
 27 52  1  0
 29 53  1  0
 30 54  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      -3.328   1.143   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -1.995   0.373   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.660   1.143   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.671   0.373   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.005   1.143   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.339   0.373   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -4.660   0.373   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.994   1.143   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.660  -1.169   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -7.325   0.373   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.659   1.143   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.670   1.143   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.004   0.373   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.670   2.685   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.336   1.143   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.670   0.373   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.659   2.685   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.001   3.436   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -11.335   2.685   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -11.335   1.143   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.001   0.373   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.670  -1.169   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.009  -1.923   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.338  -1.169   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.338   0.373   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.009   1.143   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -12.664   3.462   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      12.669  -1.943   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -12.669   0.373   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      10.011  -3.462   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   29                                                  
CONECT   21   11   20                                                       
CONECT   22   16   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   16   25                                                       
CONECT   27   19                                                            
CONECT   28   24                                                            
CONECT   29   20                                                            
CONECT   30   23                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

COMPND    HMDB0033467
HETATM    1  O1  UNL     1       3.181   1.106  -0.818  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.577  -0.032  -0.495  1.00  0.00           C  
HETATM    3  C2  UNL     1       5.006  -0.373  -0.351  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.951   0.515  -0.557  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.382   0.272  -0.440  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.936  -0.942  -0.091  1.00  0.00           C  
HETATM    7  C6  UNL     1       9.301  -1.110   0.004  1.00  0.00           C  
HETATM    8  C7  UNL     1      10.202  -0.069  -0.245  1.00  0.00           C  
HETATM    9  O2  UNL     1      11.561  -0.308  -0.131  1.00  0.00           O  
HETATM   10  C8  UNL     1       9.651   1.143  -0.593  1.00  0.00           C  
HETATM   11  O3  UNL     1      10.502   2.223  -0.854  1.00  0.00           O  
HETATM   12  C9  UNL     1       8.279   1.298  -0.685  1.00  0.00           C  
HETATM   13  N1  UNL     1       2.636  -1.052  -0.254  1.00  0.00           N  
HETATM   14  C10 UNL     1       1.223  -0.836  -0.360  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.709   0.204   0.587  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.759   0.388   0.426  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.578  -0.829   0.684  1.00  0.00           C  
HETATM   18  N2  UNL     1      -3.009  -0.538   0.508  1.00  0.00           N  
HETATM   19  C14 UNL     1      -3.982  -1.539   0.699  1.00  0.00           C  
HETATM   20  O4  UNL     1      -3.562  -2.701   1.029  1.00  0.00           O  
HETATM   21  C15 UNL     1      -5.417  -1.314   0.540  1.00  0.00           C  
HETATM   22  C16 UNL     1      -5.917  -0.161   0.206  1.00  0.00           C  
HETATM   23  C17 UNL     1      -7.339   0.096   0.039  1.00  0.00           C  
HETATM   24  C18 UNL     1      -8.260  -0.904   0.234  1.00  0.00           C  
HETATM   25  C19 UNL     1      -9.615  -0.603   0.061  1.00  0.00           C  
HETATM   26  C20 UNL     1     -10.032   0.643  -0.292  1.00  0.00           C  
HETATM   27  O5  UNL     1     -11.389   0.879  -0.448  1.00  0.00           O  
HETATM   28  C21 UNL     1      -9.123   1.663  -0.492  1.00  0.00           C  
HETATM   29  O6  UNL     1      -9.588   2.903  -0.846  1.00  0.00           O  
HETATM   30  C22 UNL     1      -7.797   1.361  -0.321  1.00  0.00           C  
HETATM   31  H1  UNL     1       5.305  -1.373  -0.070  1.00  0.00           H  
HETATM   32  H2  UNL     1       5.630   1.506  -0.837  1.00  0.00           H  
HETATM   33  H3  UNL     1       7.249  -1.770   0.108  1.00  0.00           H  
HETATM   34  H4  UNL     1       9.722  -2.066   0.278  1.00  0.00           H  
HETATM   35  H5  UNL     1      12.231   0.419  -0.303  1.00  0.00           H  
HETATM   36  H6  UNL     1      11.491   2.200  -0.812  1.00  0.00           H  
HETATM   37  H7  UNL     1       7.875   2.278  -0.965  1.00  0.00           H  
HETATM   38  H8  UNL     1       2.954  -2.032   0.021  1.00  0.00           H  
HETATM   39  H9  UNL     1       0.676  -1.792  -0.136  1.00  0.00           H  
HETATM   40  H10 UNL     1       0.916  -0.546  -1.393  1.00  0.00           H  
HETATM   41  H11 UNL     1       1.212   1.167   0.355  1.00  0.00           H  
HETATM   42  H12 UNL     1       0.892  -0.109   1.645  1.00  0.00           H  
HETATM   43  H13 UNL     1      -0.952   0.711  -0.634  1.00  0.00           H  
HETATM   44  H14 UNL     1      -1.132   1.229   1.062  1.00  0.00           H  
HETATM   45  H15 UNL     1      -1.468  -1.122   1.758  1.00  0.00           H  
HETATM   46  H16 UNL     1      -1.306  -1.710   0.069  1.00  0.00           H  
HETATM   47  H17 UNL     1      -3.259   0.416   0.243  1.00  0.00           H  
HETATM   48  H18 UNL     1      -6.056  -2.157   0.713  1.00  0.00           H  
HETATM   49  H19 UNL     1      -5.236   0.681   0.035  1.00  0.00           H  
HETATM   50  H20 UNL     1      -7.995  -1.922   0.516  1.00  0.00           H  
HETATM   51  H21 UNL     1     -10.306  -1.411   0.221  1.00  0.00           H  
HETATM   52  H22 UNL     1     -12.074   0.159  -0.310  1.00  0.00           H  
HETATM   53  H23 UNL     1      -9.031   3.713  -1.017  1.00  0.00           H  
HETATM   54  H24 UNL     1      -7.070   2.147  -0.473  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4    4   31
CONECT    4    5   32
CONECT    5    6    6   12
CONECT    6    7   33
CONECT    7    8    8   34
CONECT    8    9   10
CONECT    9   35
CONECT   10   11   12   12
CONECT   11   36
CONECT   12   37
CONECT   13   14   38
CONECT   14   15   39   40
CONECT   15   16   41   42
CONECT   16   17   43   44
CONECT   17   18   45   46
CONECT   18   19   47
CONECT   19   20   20   21
CONECT   21   22   22   48
CONECT   22   23   49
CONECT   23   24   24   30
CONECT   24   25   50
CONECT   25   26   26   51
CONECT   26   27   28
CONECT   27   52
CONECT   28   29   30   30
CONECT   29   53
CONECT   30   54
END

HMDB0033467
     RDKit          3D
Dicaffeoylputrescine
 54 55  0  0  0  0  0  0  0  0999 V2000
    3.1808    1.1055   -0.8177 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5772   -0.0323   -0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060   -0.3732   -0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9514    0.5148   -0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3817    0.2717   -0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9362   -0.9416   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3013   -1.1096    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -0.0690   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5612   -0.3083   -0.1309 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6515    1.1427   -0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5018    2.2226   -0.8543 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2791    1.2985   -0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360   -1.0521   -0.2536 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228   -0.8357   -0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092    0.2038    0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7588    0.3884    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5775   -0.8286    0.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0087   -0.5377    0.5078 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9825   -1.5388    0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5622   -2.7006    1.0295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4170   -1.3140    0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9171   -0.1610    0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3386    0.0965    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2596   -0.9043    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6155   -0.6030    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0320    0.6428   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3891    0.8789   -0.4480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1229    1.6629   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5881    2.9027   -0.8461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7966    1.3615   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3051   -1.3731   -0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6296    1.5057   -0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494   -1.7699    0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7217   -2.0656    0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2309    0.4186   -0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4915    2.2000   -0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    2.2784   -0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544   -2.0316    0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6759   -1.7921   -0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9164   -0.5458   -1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.1666    0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8916   -0.1094    1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9524    0.7115   -0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1319    1.2291    1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682   -1.1220    1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3064   -1.7101    0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2591    0.4158    0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0559   -2.1567    0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2364    0.6806    0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9946   -1.9218    0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3058   -1.4105    0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0738    0.1589   -0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0313    3.7129   -1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0700    2.1470   -0.4734 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  1  0
 10 12  2  0
  2 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  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 12  5  1  0
 30 23  1  0
  3 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
  9 35  1  0
 11 36  1  0
 12 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
 17 46  1  0
 18 47  1  0
 21 48  1  0
 22 49  1  0
 24 50  1  0
 25 51  1  0
 27 52  1  0
 29 53  1  0
 30 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N,N'-bis(3,4-dihydroxycinnamoyl)-1,4-butanediamine	HMDB
(2E)-3-(3,4-Dihydroxyphenyl)-N-(4-{[(2E)-3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}butyl)prop-2-enimidate	Generator

Chemical Formula

C₂₂H₂₄N₂O₆

Average Molecular Weight

412.4358

Monoisotopic Molecular Weight

412.16343651

IUPAC Name

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

Traditional Name

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

CAS Registry Number

60422-23-3

SMILES

OC1=CC=C(\C=C\C(=O)NCCCCNC(=O)\C=C\C2=CC(O)=C(O)C=C2)C=C1O

InChI Identifier

InChI=1S/C22H24N2O6/c25-17-7-3-15(13-19(17)27)5-9-21(29)23-11-1-2-12-24-22(30)10-6-16-4-8-18(26)20(28)14-16/h3-10,13-14,25-28H,1-2,11-12H2,(H,23,29)(H,24,30)/b9-5+,10-6+

InChI Key

WKIWXOKCKNMLIX-NXZHAISVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acids and derivatives

Alternative Parents

Substituents

Cinnamic acid amide
Hydroxycinnamic acid or derivatives
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033467)
Cytoplasm (HMDB: HMDB0033467)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033467)

Source

Exogenous

Food

Food (HMDB: HMDB0033467)

Fruit

Pome

Pomes (FooDB: FOOD00856)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Plant (HMDB: HMDB0033467)

Not Available

Nutrient (HMDB: HMDB0033467)

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
Water Solubility	0.012 g/L	ALOGPS
logP	2.41	ALOGPS
logP	2.3	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	8.92	ChemAxon
pKa (Strongest Basic)	1.82	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	139.12 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	115.02 m³·mol⁻¹	ChemAxon
Polarizability	44.78 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	192.754	30932474
DeepCCS	[M-H]-	190.396	30932474
DeepCCS	[M-2H]-	224.391	30932474
DeepCCS	[M+Na]+	199.534	30932474
AllCCS	[M+H]+	197.3	32859911
AllCCS	[M+H-H2O]+	194.8	32859911
AllCCS	[M+NH4]+	199.5	32859911
AllCCS	[M+Na]+	200.1	32859911
AllCCS	[M-H]-	194.2	32859911
AllCCS	[M+Na-2H]-	194.9	32859911
AllCCS	[M+HCOO]-	195.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dicaffeoylputrescine	OC1=CC=C(\C=C\C(=O)NCCCCNC(=O)\C=C\C2=CC(O)=C(O)C=C2)C=C1O	6125.3	Standard polar	33892256
Dicaffeoylputrescine	OC1=CC=C(\C=C\C(=O)NCCCCNC(=O)\C=C\C2=CC(O)=C(O)C=C2)C=C1O	3932.2	Standard non polar	33892256
Dicaffeoylputrescine	OC1=CC=C(\C=C\C(=O)NCCCCNC(=O)\C=C\C2=CC(O)=C(O)C=C2)C=C1O	4670.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dicaffeoylputrescine,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCNC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O	4479.2	Semi standard non polar	33892256
Dicaffeoylputrescine,1TMS,isomer #2	C[Si](C)(C)OC1=CC(/C=C/C(=O)NCCCCNC(=O)/C=C/C2=CC=C(O)C(O)=C2)=CC=C1O	4447.6	Semi standard non polar	33892256
Dicaffeoylputrescine,1TMS,isomer #3	C[Si](C)(C)N(CCCCNC(=O)/C=C/C1=CC=C(O)C(O)=C1)C(=O)/C=C/C1=CC=C(O)C(O)=C1	4504.2	Semi standard non polar	33892256
Dicaffeoylputrescine,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(O)=C2)C=C1O	4483.5	Semi standard non polar	33892256
Dicaffeoylputrescine,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCNC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1O	4461.9	Semi standard non polar	33892256
Dicaffeoylputrescine,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCNC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C	4433.6	Semi standard non polar	33892256
Dicaffeoylputrescine,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCNC(=O)/C=C/C2=CC=C(O)C(O)=C2)[Si](C)(C)C)C=C1O	4429.2	Semi standard non polar	33892256
Dicaffeoylputrescine,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCN(C(=O)/C=C/C2=CC=C(O)C(O)=C2)[Si](C)(C)C)C=C1O	4429.8	Semi standard non polar	33892256
Dicaffeoylputrescine,2TMS,isomer #6	C[Si](C)(C)OC1=CC(/C=C/C(=O)NCCCCNC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC=C1O	4436.9	Semi standard non polar	33892256
Dicaffeoylputrescine,2TMS,isomer #7	C[Si](C)(C)OC1=CC(/C=C/C(=O)N(CCCCNC(=O)/C=C/C2=CC=C(O)C(O)=C2)[Si](C)(C)C)=CC=C1O	4399.8	Semi standard non polar	33892256
Dicaffeoylputrescine,2TMS,isomer #8	C[Si](C)(C)OC1=CC(/C=C/C(=O)NCCCCN(C(=O)/C=C/C2=CC=C(O)C(O)=C2)[Si](C)(C)C)=CC=C1O	4402.4	Semi standard non polar	33892256
Dicaffeoylputrescine,2TMS,isomer #9	C[Si](C)(C)N(CCCCN(C(=O)/C=C/C1=CC=C(O)C(O)=C1)[Si](C)(C)C)C(=O)/C=C/C1=CC=C(O)C(O)=C1	4433.5	Semi standard non polar	33892256
Dicaffeoylputrescine,3TMS,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(O[Si](C)(C)C)=C2)C=C1O	4482.9	Semi standard non polar	33892256
Dicaffeoylputrescine,3TMS,isomer #10	C[Si](C)(C)OC1=CC(/C=C/C(=O)N(CCCCN(C(=O)/C=C/C2=CC=C(O)C(O)=C2)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	4314.0	Semi standard non polar	33892256
Dicaffeoylputrescine,3TMS,isomer #2	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(O)=C2)[Si](C)(C)C)C=C1O	4395.9	Semi standard non polar	33892256
Dicaffeoylputrescine,3TMS,isomer #3	C[Si](C)(C)OC1=CC(/C=C/C(=O)NCCCCNC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O	4460.1	Semi standard non polar	33892256
Dicaffeoylputrescine,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCNC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1O	4377.1	Semi standard non polar	33892256
Dicaffeoylputrescine,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCN(C(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1O	4373.2	Semi standard non polar	33892256
Dicaffeoylputrescine,3TMS,isomer #6	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCNC(=O)/C=C/C2=CC=C(O)C(O)=C2)[Si](C)(C)C)C=C1O[Si](C)(C)C	4368.1	Semi standard non polar	33892256
Dicaffeoylputrescine,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCN(C(=O)/C=C/C2=CC=C(O)C(O)=C2)[Si](C)(C)C)C=C1O[Si](C)(C)C	4371.1	Semi standard non polar	33892256
Dicaffeoylputrescine,3TMS,isomer #8	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCN(C(=O)/C=C/C2=CC=C(O)C(O)=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1O	4336.1	Semi standard non polar	33892256
Dicaffeoylputrescine,3TMS,isomer #9	C[Si](C)(C)OC1=CC(/C=C/C(=O)NCCCCN(C(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)=CC=C1O	4350.2	Semi standard non polar	33892256
Dicaffeoylputrescine,4TMS,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(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	4483.9	Semi standard non polar	33892256
Dicaffeoylputrescine,4TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCNC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1O	4400.6	Semi standard non polar	33892256
Dicaffeoylputrescine,4TMS,isomer #3	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(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1O	4400.6	Semi standard non polar	33892256
Dicaffeoylputrescine,4TMS,isomer #4	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(O)=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1O	4313.5	Semi standard non polar	33892256
Dicaffeoylputrescine,4TMS,isomer #5	C[Si](C)(C)OC1=CC(/C=C/C(=O)N(CCCCNC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)=CC=C1O	4382.6	Semi standard non polar	33892256
Dicaffeoylputrescine,4TMS,isomer #6	C[Si](C)(C)OC1=CC(/C=C/C(=O)NCCCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)=CC=C1O	4382.8	Semi standard non polar	33892256
Dicaffeoylputrescine,4TMS,isomer #7	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCN(C(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1O	4295.4	Semi standard non polar	33892256
Dicaffeoylputrescine,4TMS,isomer #8	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCN(C(=O)/C=C/C2=CC=C(O)C(O)=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	4311.4	Semi standard non polar	33892256
Dicaffeoylputrescine,4TMS,isomer #9	C[Si](C)(C)OC1=CC(/C=C/C(=O)N(CCCCN(C(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	4276.6	Semi standard non polar	33892256
Dicaffeoylputrescine,5TMS,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(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1O[Si](C)(C)C	4398.9	Semi standard non polar	33892256
Dicaffeoylputrescine,5TMS,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(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1O[Si](C)(C)C	3934.0	Standard non polar	33892256
Dicaffeoylputrescine,5TMS,isomer #2	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(O[Si](C)(C)C)=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1O	4336.1	Semi standard non polar	33892256
Dicaffeoylputrescine,5TMS,isomer #2	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(O[Si](C)(C)C)=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1O	3721.1	Standard non polar	33892256
Dicaffeoylputrescine,5TMS,isomer #3	C[Si](C)(C)OC1=CC(/C=C/C(=O)N(CCCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	4328.2	Semi standard non polar	33892256
Dicaffeoylputrescine,5TMS,isomer #3	C[Si](C)(C)OC1=CC(/C=C/C(=O)N(CCCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	3737.5	Standard non polar	33892256
Dicaffeoylputrescine,6TMS,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(O[Si](C)(C)C)=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	4366.8	Semi standard non polar	33892256
Dicaffeoylputrescine,6TMS,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(O[Si](C)(C)C)=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	3597.7	Standard non polar	33892256
Dicaffeoylputrescine,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(O)=C2)C=C1O	4741.4	Semi standard non polar	33892256
Dicaffeoylputrescine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)NCCCCNC(=O)/C=C/C2=CC=C(O)C(O)=C2)=CC=C1O	4709.8	Semi standard non polar	33892256
Dicaffeoylputrescine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCCCNC(=O)/C=C/C1=CC=C(O)C(O)=C1)C(=O)/C=C/C1=CC=C(O)C(O)=C1	4750.9	Semi standard non polar	33892256
Dicaffeoylputrescine,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(O)=C2)C=C1O	5047.3	Semi standard non polar	33892256
Dicaffeoylputrescine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCNC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	5027.2	Semi standard non polar	33892256
Dicaffeoylputrescine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCNC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C	4949.1	Semi standard non polar	33892256
Dicaffeoylputrescine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCNC(=O)/C=C/C2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)C=C1O	4959.7	Semi standard non polar	33892256
Dicaffeoylputrescine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCN(C(=O)/C=C/C2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)C=C1O	4960.8	Semi standard non polar	33892256
Dicaffeoylputrescine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)NCCCCNC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O	5003.6	Semi standard non polar	33892256
Dicaffeoylputrescine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)N(CCCCNC(=O)/C=C/C2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)=CC=C1O	4937.8	Semi standard non polar	33892256
Dicaffeoylputrescine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)NCCCCN(C(=O)/C=C/C2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)=CC=C1O	4940.0	Semi standard non polar	33892256
Dicaffeoylputrescine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(CCCCN(C(=O)/C=C/C1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C)C(=O)/C=C/C1=CC=C(O)C(O)=C1	4922.6	Semi standard non polar	33892256
Dicaffeoylputrescine,3TBDMS,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(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	5250.4	Semi standard non polar	33892256
Dicaffeoylputrescine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)N(CCCCN(C(=O)/C=C/C2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	5049.4	Semi standard non polar	33892256
Dicaffeoylputrescine,3TBDMS,isomer #2	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(O)=C2)[Si](C)(C)C(C)(C)C)C=C1O	5188.8	Semi standard non polar	33892256
Dicaffeoylputrescine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)NCCCCNC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O	5224.9	Semi standard non polar	33892256
Dicaffeoylputrescine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCNC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)C=C1O	5166.6	Semi standard non polar	33892256
Dicaffeoylputrescine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCN(C(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)C=C1O	5164.8	Semi standard non polar	33892256
Dicaffeoylputrescine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCNC(=O)/C=C/C2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	5111.1	Semi standard non polar	33892256
Dicaffeoylputrescine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCN(C(=O)/C=C/C2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	5114.6	Semi standard non polar	33892256
Dicaffeoylputrescine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCN(C(=O)/C=C/C2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O	5075.1	Semi standard non polar	33892256
Dicaffeoylputrescine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)NCCCCN(C(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)=CC=C1O	5144.1	Semi standard non polar	33892256
Dicaffeoylputrescine,4TBDMS,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(O[Si](C)(C)C(C)(C)C)=C2)C=C1O[Si](C)(C)C(C)(C)C	5414.8	Semi standard non polar	33892256
Dicaffeoylputrescine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCNC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)C=C1O	5359.3	Semi standard non polar	33892256
Dicaffeoylputrescine,4TBDMS,isomer #3	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(O[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)C=C1O	5360.8	Semi standard non polar	33892256
Dicaffeoylputrescine,4TBDMS,isomer #4	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(O)=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O	5245.9	Semi standard non polar	33892256
Dicaffeoylputrescine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)N(CCCCNC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)=CC=C1O	5342.4	Semi standard non polar	33892256
Dicaffeoylputrescine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)NCCCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)=CC=C1O	5342.7	Semi standard non polar	33892256
Dicaffeoylputrescine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCN(C(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O	5232.4	Semi standard non polar	33892256
Dicaffeoylputrescine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCN(C(=O)/C=C/C2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	5198.2	Semi standard non polar	33892256
Dicaffeoylputrescine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)N(CCCCN(C(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	5218.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dicaffeoylputrescine GC-MS (Non-derivatized) - 70eV, Positive	splash10-01px-1930000000-71de04d67d00161e9172	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dicaffeoylputrescine GC-MS (3 TMS) - 70eV, Positive	splash10-08fr-2079038000-c1edbb4a4f563847cf02	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dicaffeoylputrescine 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 - Dicaffeoylputrescine 10V, Positive-QTOF	splash10-01ot-2291400000-8f3b61811fc17d516ff5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicaffeoylputrescine 20V, Positive-QTOF	splash10-000i-9460000000-12aac8ef1d4e3cf53810	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicaffeoylputrescine 40V, Positive-QTOF	splash10-0079-9600000000-b722a5759868f5d7c0d2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicaffeoylputrescine 10V, Negative-QTOF	splash10-03di-0210900000-f209604c2a272d4cad6d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicaffeoylputrescine 20V, Negative-QTOF	splash10-03di-1952400000-203acdf57cd64a9a3f83	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicaffeoylputrescine 40V, Negative-QTOF	splash10-002f-6900000000-f468c24152939036d6ad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicaffeoylputrescine 10V, Positive-QTOF	splash10-03di-0000900000-92b26eac0991caf78497	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicaffeoylputrescine 20V, Positive-QTOF	splash10-03dj-0649500000-7d3d49e2bec5d5608ef5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicaffeoylputrescine 40V, Positive-QTOF	splash10-009j-1921000000-bb70db8e6e6921bdff97	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicaffeoylputrescine 10V, Negative-QTOF	splash10-03di-0001900000-a35cc6c35b45eb298e6e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicaffeoylputrescine 20V, Negative-QTOF	splash10-000i-0925200000-93db738dee420729c416	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicaffeoylputrescine 40V, Negative-QTOF	splash10-000i-0903000000-ae5c33c8761b8e0b7150	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB011509

KNApSAcK ID

C00054927

Chemspider ID

9713619

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11538839

PDB ID

Not Available

ChEBI ID

175300

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

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

Showing metabocard for Dicaffeoylputrescine (HMDB0033467)

MOL for HMDB0033467 (Dicaffeoylputrescine)

3D MOL for HMDB0033467 (Dicaffeoylputrescine)

3D SDF for HMDB0033467 (Dicaffeoylputrescine)

3D-SDF for HMDB0033467 (Dicaffeoylputrescine)

PDB for HMDB0033467 (Dicaffeoylputrescine)

3D PDB for HMDB0033467 (Dicaffeoylputrescine)

SMILES for HMDB0033467 (Dicaffeoylputrescine)

INCHI for HMDB0033467 (Dicaffeoylputrescine)

Structure for HMDB0033467 (Dicaffeoylputrescine)

3D Structure for HMDB0033467 (Dicaffeoylputrescine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra