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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:12:04 UTC

Update Date

2022-03-07 02:53:43 UTC

HMDB ID

HMDB0033468

Secondary Accession Numbers

HMDB33468

Metabolite Identification

Common Name

Diferuloylputrescine

Description

Diferuloylputrescine 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. Diferuloylputrescine has been detected, but not quantified in, a few different foods, such as fruits, garden tomatoes (Solanum lycopersicum), and pulses. This could make diferuloylputrescine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Diferuloylputrescine.

Structure

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


  Mrv0541 02241219532D          

 32 33  0  0  0  0            999 V2000
   -1.4271    0.8183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125    0.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152    0.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444    0.4060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404    0.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404   -0.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683    0.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2829    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    0.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    1.6442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    0.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2829    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0015    2.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7162    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7162    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0015    0.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7174   -0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4292   -0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4292    0.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7174    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4280    2.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1425   -0.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4280    0.4060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7174   -1.6484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1425    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0028   -2.0606    0.0000 C   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
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END

HMDB0033468
     RDKit          3D
Diferuloylputrescine
 60 61  0  0  0  0  0  0  0  0999 V2000
    8.8508   -1.8468    1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3215   -1.1464    0.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5380   -0.2448   -0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2422    0.0337   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4381    0.9201   -0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0628    1.2258   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4307    0.6928    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0458    1.0165    0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5676    0.4287    1.8534 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2305    1.9310    0.1614 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8824    2.2134    0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123    0.9456    0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0488    0.3907   -0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8065   -0.8516   -1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1828   -0.8449   -0.7399 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7629   -0.7832    0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0690   -0.7543    1.5848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2271   -0.7476    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1028   -0.7672   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5458   -0.7300   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3944   -0.7551   -1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7636   -0.7216   -1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3760   -0.6622    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7644   -0.6299    0.2631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5568   -0.6370    1.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1439   -0.5773    2.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3738   -0.5482    3.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1635   -0.6707    1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9374    1.5892   -2.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2249    1.3315   -2.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0246    0.4176   -1.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3051    0.1878   -2.1832 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5848   -2.5973    1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8512   -2.2841    0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7399   -1.0986    1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8670   -0.4941    0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4840    1.9542   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0015   -0.0336    1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    2.4297   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9057    2.5888    1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844    2.9343   -0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0351    1.3604    0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323    0.2926    1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5049    1.1704   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0022    0.2357   -1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6436   -1.1459   -2.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723   -1.7110   -0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.8942   -1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6121   -0.7006    1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7522   -0.8132   -1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9426   -0.8015   -2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4226   -0.7410   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2114   -0.5862    1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0800   -0.4540    4.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7881    0.4036    3.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7439   -1.4335    3.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5469   -0.6495    2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100    2.2953   -2.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6512    1.8360   -3.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8900   -0.4683   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
  5 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31  3  1  0
 28 20  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  6 37  1  0
  7 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 18 49  1  0
 19 50  1  0
 21 51  1  0
 22 52  1  0
 24 53  1  0
 27 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
 29 58  1  0
 30 59  1  0
 32 60  1  0
M  END


  Mrv0541 02241219532D          

 32 33  0  0  0  0            999 V2000
   -1.4271    0.8183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125    0.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152    0.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444    0.4060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404    0.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404   -0.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683    0.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2829    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    0.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    1.6442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    0.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2829    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0015    2.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7162    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7162    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0015    0.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7174   -0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4292   -0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4292    0.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7174    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4280    2.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1425   -0.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4280    0.4060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7174   -1.6484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1425    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0028   -2.0606    0.0000 C   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
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033468

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)NCCCCNC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H28N2O6/c1-31-21-15-17(5-9-19(21)27)7-11-23(29)25-13-3-4-14-26-24(30)12-8-18-6-10-20(28)22(16-18)32-2/h5-12,15-16,27-28H,3-4,13-14H2,1-2H3,(H,25,29)(H,26,30)/b11-7+,12-8+

> <INCHI_KEY>
CHEMZHJQHCVLFI-MKICQXMISA-N

> <FORMULA>
C24H28N2O6

> <MOLECULAR_WEIGHT>
440.4889

> <EXACT_MASS>
440.194736638

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
48.8713069438121

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
2.588963716

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.189739112698744

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.587680337400167

> <JCHEM_PKA_STRONGEST_BASIC>
1.8237274544330115

> <JCHEM_POLAR_SURFACE_AREA>
117.12

> <JCHEM_REFRACTIVITY>
123.98680000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E,E)-terrestribisamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033468
     RDKit          3D
Diferuloylputrescine
 60 61  0  0  0  0  0  0  0  0999 V2000
    8.8508   -1.8468    1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3215   -1.1464    0.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5380   -0.2448   -0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2422    0.0337   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4381    0.9201   -0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0628    1.2258   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4307    0.6928    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0458    1.0165    0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5676    0.4287    1.8534 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2305    1.9310    0.1614 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8824    2.2134    0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123    0.9456    0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0488    0.3907   -0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8065   -0.8516   -1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1828   -0.8449   -0.7399 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7629   -0.7832    0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0690   -0.7543    1.5848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2271   -0.7476    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1028   -0.7672   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5458   -0.7300   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3944   -0.7551   -1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7636   -0.7216   -1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3760   -0.6622    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7644   -0.6299    0.2631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5568   -0.6370    1.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1439   -0.5773    2.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3738   -0.5482    3.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1635   -0.6707    1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9374    1.5892   -2.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2249    1.3315   -2.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0246    0.4176   -1.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3051    0.1878   -2.1832 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5848   -2.5973    1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8512   -2.2841    0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7399   -1.0986    1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8670   -0.4941    0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4840    1.9542   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0015   -0.0336    1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    2.4297   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9057    2.5888    1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844    2.9343   -0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0351    1.3604    0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323    0.2926    1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5049    1.1704   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0022    0.2357   -1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6436   -1.1459   -2.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723   -1.7110   -0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.8942   -1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6121   -0.7006    1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7522   -0.8132   -1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9426   -0.8015   -2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4226   -0.7410   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2114   -0.5862    1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0800   -0.4540    4.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7881    0.4036    3.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7439   -1.4335    3.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5469   -0.6495    2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100    2.2953   -2.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6512    1.8360   -3.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8900   -0.4683   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
  5 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31  3  1  0
 28 20  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  6 37  1  0
  7 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 18 49  1  0
 19 50  1  0
 21 51  1  0
 22 52  1  0
 24 53  1  0
 27 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
 29 58  1  0
 30 59  1  0
 32 60  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      -2.664   1.527   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -1.330   0.758   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.004   1.527   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.335   0.758   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.669   1.527   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       4.003   0.758   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -3.995   0.758   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.329   1.527   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.995  -0.784   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -6.661   0.758   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.995   1.527   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.334   1.527   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   0.758   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.334   3.069   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.000   1.527   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.333   0.758   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.995   3.069   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.336   3.821   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.670   3.069   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.670   1.527   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.336   0.758   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.333  -0.784   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.672  -1.538   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.001  -0.784   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.001   0.758   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.672   1.527   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -11.999   3.846   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      13.333  -1.558   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -11.999   0.758   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      10.672  -3.077   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -13.333   1.527   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.339  -3.846   0.000  0.00  0.00           C+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   31                                                       
CONECT   30   23   32                                                       
CONECT   31   29                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

COMPND    HMDB0033468
HETATM    1  C1  UNL     1       8.851  -1.847   1.180  1.00  0.00           C  
HETATM    2  O1  UNL     1       9.322  -1.146   0.039  1.00  0.00           O  
HETATM    3  C2  UNL     1       8.538  -0.245  -0.651  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.242   0.034  -0.273  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.438   0.920  -0.932  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.063   1.226  -0.544  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.431   0.693   0.478  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.046   1.017   0.849  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.568   0.429   1.853  1.00  0.00           O  
HETATM   10  N1  UNL     1       2.231   1.931   0.161  1.00  0.00           N  
HETATM   11  C8  UNL     1       0.882   2.213   0.560  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.012   0.946   0.518  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.049   0.391  -0.849  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.806  -0.852  -1.057  1.00  0.00           C  
HETATM   15  N2  UNL     1      -2.183  -0.845  -0.740  1.00  0.00           N  
HETATM   16  C12 UNL     1      -2.763  -0.783   0.513  1.00  0.00           C  
HETATM   17  O3  UNL     1      -2.069  -0.754   1.585  1.00  0.00           O  
HETATM   18  C13 UNL     1      -4.227  -0.748   0.664  1.00  0.00           C  
HETATM   19  C14 UNL     1      -5.103  -0.767  -0.299  1.00  0.00           C  
HETATM   20  C15 UNL     1      -6.546  -0.730  -0.097  1.00  0.00           C  
HETATM   21  C16 UNL     1      -7.394  -0.755  -1.211  1.00  0.00           C  
HETATM   22  C17 UNL     1      -8.764  -0.722  -1.070  1.00  0.00           C  
HETATM   23  C18 UNL     1      -9.376  -0.662   0.162  1.00  0.00           C  
HETATM   24  O4  UNL     1     -10.764  -0.630   0.263  1.00  0.00           O  
HETATM   25  C19 UNL     1      -8.557  -0.637   1.267  1.00  0.00           C  
HETATM   26  O5  UNL     1      -9.144  -0.577   2.520  1.00  0.00           O  
HETATM   27  C20 UNL     1      -8.374  -0.548   3.708  1.00  0.00           C  
HETATM   28  C21 UNL     1      -7.163  -0.671   1.130  1.00  0.00           C  
HETATM   29  C22 UNL     1       6.937   1.589  -2.050  1.00  0.00           C  
HETATM   30  C23 UNL     1       8.225   1.331  -2.449  1.00  0.00           C  
HETATM   31  C24 UNL     1       9.025   0.418  -1.753  1.00  0.00           C  
HETATM   32  O6  UNL     1      10.305   0.188  -2.183  1.00  0.00           O  
HETATM   33  H1  UNL     1       9.585  -2.597   1.527  1.00  0.00           H  
HETATM   34  H2  UNL     1       7.851  -2.284   0.968  1.00  0.00           H  
HETATM   35  H3  UNL     1       8.740  -1.099   1.990  1.00  0.00           H  
HETATM   36  H4  UNL     1       6.867  -0.494   0.598  1.00  0.00           H  
HETATM   37  H5  UNL     1       4.484   1.954  -1.131  1.00  0.00           H  
HETATM   38  H6  UNL     1       5.001  -0.034   1.068  1.00  0.00           H  
HETATM   39  H7  UNL     1       2.601   2.430  -0.668  1.00  0.00           H  
HETATM   40  H8  UNL     1       0.906   2.589   1.603  1.00  0.00           H  
HETATM   41  H9  UNL     1       0.384   2.934  -0.090  1.00  0.00           H  
HETATM   42  H10 UNL     1      -1.035   1.360   0.762  1.00  0.00           H  
HETATM   43  H11 UNL     1       0.332   0.293   1.297  1.00  0.00           H  
HETATM   44  H12 UNL     1      -0.505   1.170  -1.567  1.00  0.00           H  
HETATM   45  H13 UNL     1       1.002   0.236  -1.264  1.00  0.00           H  
HETATM   46  H14 UNL     1      -0.644  -1.146  -2.147  1.00  0.00           H  
HETATM   47  H15 UNL     1      -0.272  -1.711  -0.484  1.00  0.00           H  
HETATM   48  H16 UNL     1      -2.858  -0.894  -1.579  1.00  0.00           H  
HETATM   49  H17 UNL     1      -4.612  -0.701   1.673  1.00  0.00           H  
HETATM   50  H18 UNL     1      -4.752  -0.813  -1.313  1.00  0.00           H  
HETATM   51  H19 UNL     1      -6.943  -0.802  -2.189  1.00  0.00           H  
HETATM   52  H20 UNL     1      -9.423  -0.741  -1.936  1.00  0.00           H  
HETATM   53  H21 UNL     1     -11.211  -0.586   1.167  1.00  0.00           H  
HETATM   54  H22 UNL     1      -9.080  -0.454   4.546  1.00  0.00           H  
HETATM   55  H23 UNL     1      -7.788   0.404   3.685  1.00  0.00           H  
HETATM   56  H24 UNL     1      -7.744  -1.434   3.795  1.00  0.00           H  
HETATM   57  H25 UNL     1      -6.547  -0.649   2.021  1.00  0.00           H  
HETATM   58  H26 UNL     1       6.310   2.295  -2.582  1.00  0.00           H  
HETATM   59  H27 UNL     1       8.651   1.836  -3.320  1.00  0.00           H  
HETATM   60  H28 UNL     1      10.890  -0.468  -1.689  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3
CONECT    3    4    4   31
CONECT    4    5   36
CONECT    5    6   29   29
CONECT    6    7    7   37
CONECT    7    8   38
CONECT    8    9    9   10
CONECT   10   11   39
CONECT   11   12   40   41
CONECT   12   13   42   43
CONECT   13   14   44   45
CONECT   14   15   46   47
CONECT   15   16   48
CONECT   16   17   17   18
CONECT   18   19   19   49
CONECT   19   20   50
CONECT   20   21   21   28
CONECT   21   22   51
CONECT   22   23   23   52
CONECT   23   24   25
CONECT   24   53
CONECT   25   26   28   28
CONECT   26   27
CONECT   27   54   55   56
CONECT   28   57
CONECT   29   30   58
CONECT   30   31   31   59
CONECT   31   32
CONECT   32   60
END

HMDB0033468
     RDKit          3D
Diferuloylputrescine
 60 61  0  0  0  0  0  0  0  0999 V2000
    8.8508   -1.8468    1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3215   -1.1464    0.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5380   -0.2448   -0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2422    0.0337   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4381    0.9201   -0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0628    1.2258   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4307    0.6928    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0458    1.0165    0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5676    0.4287    1.8534 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2305    1.9310    0.1614 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8824    2.2134    0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123    0.9456    0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0488    0.3907   -0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8065   -0.8516   -1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1828   -0.8449   -0.7399 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7629   -0.7832    0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0690   -0.7543    1.5848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2271   -0.7476    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1028   -0.7672   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5458   -0.7300   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3944   -0.7551   -1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7636   -0.7216   -1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3760   -0.6622    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7644   -0.6299    0.2631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5568   -0.6370    1.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1439   -0.5773    2.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3738   -0.5482    3.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1635   -0.6707    1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9374    1.5892   -2.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2249    1.3315   -2.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0246    0.4176   -1.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3051    0.1878   -2.1832 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5848   -2.5973    1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8512   -2.2841    0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7399   -1.0986    1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8670   -0.4941    0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4840    1.9542   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0015   -0.0336    1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    2.4297   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9057    2.5888    1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844    2.9343   -0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0351    1.3604    0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323    0.2926    1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5049    1.1704   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0022    0.2357   -1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6436   -1.1459   -2.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723   -1.7110   -0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.8942   -1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6121   -0.7006    1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7522   -0.8132   -1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9426   -0.8015   -2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4226   -0.7410   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2114   -0.5862    1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0800   -0.4540    4.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7881    0.4036    3.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7439   -1.4335    3.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5469   -0.6495    2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100    2.2953   -2.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6512    1.8360   -3.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8900   -0.4683   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
  5 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31  3  1  0
 28 20  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  6 37  1  0
  7 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 18 49  1  0
 19 50  1  0
 21 51  1  0
 22 52  1  0
 24 53  1  0
 27 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
 29 58  1  0
 30 59  1  0
 32 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N,N'-bis(4-hydroxy-3-methoxycinnamoyl)-1,4-butanediamine	HMDB
Terrestribisamide	HMDB
trans-N,N'-diferuloylputrescine	HMDB
(2E)-N-(4-{[(2E)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}butyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidate	Generator
Diferuloylputrescine	MeSH

Chemical Formula

C₂₄H₂₈N₂O₆

Average Molecular Weight

440.4889

Monoisotopic Molecular Weight

440.194736638

IUPAC Name

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

Traditional Name

(E,E)-terrestribisamide

CAS Registry Number

42369-86-8

SMILES

COC1=CC(\C=C\C(=O)NCCCCNC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC=C1O

InChI Identifier

InChI=1S/C24H28N2O6/c1-31-21-15-17(5-9-19(21)27)7-11-23(29)25-13-3-4-14-26-24(30)12-8-18-6-10-20(28)22(16-18)32-2/h5-12,15-16,27-28H,3-4,13-14H2,1-2H3,(H,25,29)(H,26,30)/b11-7+,12-8+

InChI Key

CHEMZHJQHCVLFI-MKICQXMISA-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
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Ether
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Carbonyl group
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0033468)

Cellular substructure

Membrane (HMDB: HMDB0033468)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033468)

Source

Exogenous

Food

Food (HMDB: HMDB0033468)

Vegetable

Fruit vegetable

Garden tomato (FooDB: FOOD00171)

Pulse

Pulses (FooDB: FOOD00867)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0033468)
Fabaceae (HMDB: HMDB0033468)

Not Available

Nutrient (HMDB: HMDB0033468)

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	0.0047 g/L	ALOGPS
logP	2.67	ALOGPS
logP	2.59	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	9.59	ChemAxon
pKa (Strongest Basic)	1.82	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	117.12 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	123.99 m³·mol⁻¹	ChemAxon
Polarizability	48.87 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]+	201.82	30932474
DeepCCS	[M-H]-	199.462	30932474
DeepCCS	[M-2H]-	232.972	30932474
DeepCCS	[M+Na]+	208.387	30932474
AllCCS	[M+H]+	207.4	32859911
AllCCS	[M+H-H2O]+	205.1	32859911
AllCCS	[M+NH4]+	209.5	32859911
AllCCS	[M+Na]+	210.1	32859911
AllCCS	[M-H]-	202.2	32859911
AllCCS	[M+Na-2H]-	203.3	32859911
AllCCS	[M+HCOO]-	204.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diferuloylputrescine	COC1=CC(\C=C\C(=O)NCCCCNC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC=C1O	6443.5	Standard polar	33892256
Diferuloylputrescine	COC1=CC(\C=C\C(=O)NCCCCNC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC=C1O	4090.4	Standard non polar	33892256
Diferuloylputrescine	COC1=CC(\C=C\C(=O)NCCCCNC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC=C1O	4664.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Diferuloylputrescine,1TMS,isomer #1	COC1=CC(/C=C/C(=O)NCCCCNC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4427.8	Semi standard non polar	33892256
Diferuloylputrescine,1TMS,isomer #2	COC1=CC(/C=C/C(=O)NCCCCN(C(=O)/C=C/C2=CC=C(O)C(OC)=C2)[Si](C)(C)C)=CC=C1O	4395.9	Semi standard non polar	33892256
Diferuloylputrescine,2TMS,isomer #1	COC1=CC(/C=C/C(=O)NCCCCNC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C	4475.8	Semi standard non polar	33892256
Diferuloylputrescine,2TMS,isomer #2	COC1=CC(/C=C/C(=O)N(CCCCNC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(OC)=C2)[Si](C)(C)C)=CC=C1O	4397.4	Semi standard non polar	33892256
Diferuloylputrescine,2TMS,isomer #3	COC1=CC(/C=C/C(=O)NCCCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(OC)=C2)[Si](C)(C)C)=CC=C1O	4397.5	Semi standard non polar	33892256
Diferuloylputrescine,2TMS,isomer #4	COC1=CC(/C=C/C(=O)N(CCCCN(C(=O)/C=C/C2=CC=C(O)C(OC)=C2)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	4321.3	Semi standard non polar	33892256
Diferuloylputrescine,3TMS,isomer #1	COC1=CC(/C=C/C(=O)NCCCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(OC)=C2)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4404.9	Semi standard non polar	33892256
Diferuloylputrescine,3TMS,isomer #1	COC1=CC(/C=C/C(=O)NCCCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(OC)=C2)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4131.9	Standard non polar	33892256
Diferuloylputrescine,3TMS,isomer #2	COC1=CC(/C=C/C(=O)N(CCCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(OC)=C2)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	4312.5	Semi standard non polar	33892256
Diferuloylputrescine,3TMS,isomer #2	COC1=CC(/C=C/C(=O)N(CCCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(OC)=C2)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	4016.4	Standard non polar	33892256
Diferuloylputrescine,4TMS,isomer #1	COC1=CC(/C=C/C(=O)N(CCCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(OC)=C2)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4351.6	Semi standard non polar	33892256
Diferuloylputrescine,4TMS,isomer #1	COC1=CC(/C=C/C(=O)N(CCCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(OC)=C2)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3775.3	Standard non polar	33892256
Diferuloylputrescine,1TBDMS,isomer #1	COC1=CC(/C=C/C(=O)NCCCCNC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	4690.9	Semi standard non polar	33892256
Diferuloylputrescine,1TBDMS,isomer #2	COC1=CC(/C=C/C(=O)NCCCCN(C(=O)/C=C/C2=CC=C(O)C(OC)=C2)[Si](C)(C)C(C)(C)C)=CC=C1O	4640.8	Semi standard non polar	33892256
Diferuloylputrescine,2TBDMS,isomer #1	COC1=CC(/C=C/C(=O)NCCCCNC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C(C)(C)C	4975.9	Semi standard non polar	33892256
Diferuloylputrescine,2TBDMS,isomer #2	COC1=CC(/C=C/C(=O)N(CCCCNC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)[Si](C)(C)C(C)(C)C)=CC=C1O	4901.6	Semi standard non polar	33892256
Diferuloylputrescine,2TBDMS,isomer #3	COC1=CC(/C=C/C(=O)NCCCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)[Si](C)(C)C(C)(C)C)=CC=C1O	4902.3	Semi standard non polar	33892256
Diferuloylputrescine,2TBDMS,isomer #4	COC1=CC(/C=C/C(=O)N(CCCCN(C(=O)/C=C/C2=CC=C(O)C(OC)=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	4779.4	Semi standard non polar	33892256
Diferuloylputrescine,3TBDMS,isomer #1	COC1=CC(/C=C/C(=O)NCCCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	5140.1	Semi standard non polar	33892256
Diferuloylputrescine,3TBDMS,isomer #1	COC1=CC(/C=C/C(=O)NCCCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4663.9	Standard non polar	33892256
Diferuloylputrescine,3TBDMS,isomer #2	COC1=CC(/C=C/C(=O)N(CCCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	4994.3	Semi standard non polar	33892256
Diferuloylputrescine,3TBDMS,isomer #2	COC1=CC(/C=C/C(=O)N(CCCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	4454.0	Standard non polar	33892256
Diferuloylputrescine,4TBDMS,isomer #1	COC1=CC(/C=C/C(=O)N(CCCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	5195.5	Semi standard non polar	33892256
Diferuloylputrescine,4TBDMS,isomer #1	COC1=CC(/C=C/C(=O)N(CCCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4296.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Diferuloylputrescine GC-MS (Non-derivatized) - 70eV, Positive	splash10-054k-1890000000-d437e9a00a5a2cb148b2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diferuloylputrescine GC-MS (2 TMS) - 70eV, Positive	splash10-0100-2092050000-f7807b409fcaa28a3596	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diferuloylputrescine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diferuloylputrescine 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 - Diferuloylputrescine 10V, Positive-QTOF	splash10-03dl-2290500000-8e676c8483a9c34c07a0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diferuloylputrescine 20V, Positive-QTOF	splash10-01p9-9460000000-4fd7d67f1f32a7aa7e0a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diferuloylputrescine 40V, Positive-QTOF	splash10-007a-9600000000-9d89d4c4b06259a7d638	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diferuloylputrescine 10V, Negative-QTOF	splash10-000i-0210900000-546c6f9b9cf2fae55cf7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diferuloylputrescine 20V, Negative-QTOF	splash10-009l-0951800000-03e5629dd155a70f8529	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diferuloylputrescine 40V, Negative-QTOF	splash10-0006-3910000000-1f039896d35991177ed6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diferuloylputrescine 10V, Negative-QTOF	splash10-000i-0000900000-488d69889544a63fe3a2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diferuloylputrescine 20V, Negative-QTOF	splash10-000i-0942300000-7fc29dfed65c2d658d0d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diferuloylputrescine 40V, Negative-QTOF	splash10-01s9-0922000000-9033a171fe67972456ca	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diferuloylputrescine 10V, Positive-QTOF	splash10-0006-0000900000-67aee60ad648979ddce4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diferuloylputrescine 20V, Positive-QTOF	splash10-0005-0931700000-609e4f01abde11315276	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diferuloylputrescine 40V, Positive-QTOF	splash10-002k-1904000000-c320845c05fd61105900	2021-09-23	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

FDB011510

KNApSAcK ID

C00027843

Chemspider ID

4479465

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5321825

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Diferuloylputrescine (HMDB0033468)

MOL for HMDB0033468 (Diferuloylputrescine)

3D MOL for HMDB0033468 (Diferuloylputrescine)

3D SDF for HMDB0033468 (Diferuloylputrescine)

3D-SDF for HMDB0033468 (Diferuloylputrescine)

PDB for HMDB0033468 (Diferuloylputrescine)

3D PDB for HMDB0033468 (Diferuloylputrescine)

SMILES for HMDB0033468 (Diferuloylputrescine)

INCHI for HMDB0033468 (Diferuloylputrescine)

Structure for HMDB0033468 (Diferuloylputrescine)

3D Structure for HMDB0033468 (Diferuloylputrescine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra