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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:12:15 UTC

Update Date

2022-03-07 02:53:43 UTC

HMDB ID

HMDB0033471

Secondary Accession Numbers

HMDB33471

Metabolite Identification

Common Name

N1,N10-Diferuloylspermidine

Description

N1,N10-Diferuloylspermidine 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. N1,N10-Diferuloylspermidine has been detected, but not quantified in, a few different foods, such as fruits, nuts, and pulses. This could make N1,N10-diferuloylspermidine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N1,N10-Diferuloylspermidine.

Structure

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

  Mrv0541 02241208282D          

 36 37  0  0  0  0            999 V2000
   -4.3669    0.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5656    0.4404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8443    0.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232    0.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020    0.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   -0.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232   -1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8443   -0.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5656   -1.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808    0.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609    1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    1.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1198    2.5238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808    1.3219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609    0.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4821    0.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2033    0.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2033    1.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9245    1.7225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    0.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3669    0.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3669   -0.7609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232   -1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020   -0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808   -1.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -0.9212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -2.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404   -2.5238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808   -2.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4821   -2.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232   -2.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8443   -2.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656   -1.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457   -1.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0848   -0.6006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 21 22  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
M  END

HMDB0033471
     RDKit          3D
N1,N10-Diferuloylspermidine
 71 72  0  0  0  0  0  0  0  0999 V2000
    6.5331   -0.3203    2.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7688   -0.4521    1.5857 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9648   -0.0390    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9736    0.5380   -0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1492    0.9473   -1.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1799    1.4496   -2.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9808    1.0466   -2.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1728    0.0583   -2.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9160    0.1689   -2.6613 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3477   -0.9625   -1.2837 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068   -1.8002   -0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1572   -0.9356   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535   -0.3070    1.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    0.5266    1.8926 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969    1.7918    1.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314    1.9202    0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6993    1.2084    1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8332    1.3818    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9818    0.7076    0.7920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2133    0.6934    0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3046    1.2717   -1.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3663    0.0141    0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4970    0.0168    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6769   -0.6357    0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6523   -1.2800    1.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8200   -1.8830    2.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9782   -1.8354    1.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.1518   -1.1285   -0.4636 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1663   -0.4622   -1.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4503    0.1776   -1.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2361   -0.2280   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2504   -0.7997    0.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5059   -1.0242    3.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6878   -0.5824    1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4443    0.7048    2.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0036    0.7140   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    2.2829   -3.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4243    1.6552   -3.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2530   -1.2409   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5264   -2.6599   -0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202   -2.2011   -1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3531   -1.6504    0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3129   -1.1522    1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3705    2.3112    2.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5581    2.4201    1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6703    1.6723   -0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230    3.0249    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0079    1.6226    2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0324    2.4451   -0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2565   -0.4631    1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5465    0.5352   -0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7862   -1.3586    2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8041   -2.3952    3.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9706   -2.3782    1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1644   -0.4886   -2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7950    0.5899   -1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4614   -0.9404   -2.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8589   -0.0538   -1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6563    1.0536   -3.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4514    0.0287   -1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1716   -1.1153    1.4528 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
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 31 67  1  0
 32 68  1  0
 33 69  1  0
 34 70  1  0
 36 71  1  0
M  END

  Mrv0541 02241208282D          

 36 37  0  0  0  0            999 V2000
   -4.3669    0.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5656    0.4404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8443    0.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4020   -0.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232   -1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8443   -0.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5656   -1.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7609    1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1198    2.5238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033471

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H35N3O6/c1-35-24-18-20(6-10-22(24)31)8-12-26(33)29-16-4-3-14-28-15-5-17-30-27(34)13-9-21-7-11-23(32)25(19-21)36-2/h6-13,18-19,28,31-32H,3-5,14-17H2,1-2H3,(H,29,33)(H,30,34)/b12-8+,13-9-

> <INCHI_KEY>
IGHVUFYLAJSILE-UQXQTEIVSA-N

> <FORMULA>
C27H35N3O6

> <MOLECULAR_WEIGHT>
497.5833

> <EXACT_MASS>
497.252585867

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
55.97884018920101

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
1.2821348482436965

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.983083103768038

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.48907084573709

> <JCHEM_PKA_STRONGEST_BASIC>
10.486572968866538

> <JCHEM_POLAR_SURFACE_AREA>
129.15

> <JCHEM_REFRACTIVITY>
141.5766

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033471
     RDKit          3D
N1,N10-Diferuloylspermidine
 71 72  0  0  0  0  0  0  0  0999 V2000
    6.5331   -0.3203    2.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7688   -0.4521    1.5857 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9648   -0.0390    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9736    0.5380   -0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1492    0.9473   -1.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1799    1.4496   -2.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9808    1.0466   -2.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1728    0.0583   -2.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9160    0.1689   -2.6613 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3477   -0.9625   -1.2837 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068   -1.8002   -0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1572   -0.9356   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535   -0.3070    1.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    0.5266    1.8926 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969    1.7918    1.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314    1.9202    0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6993    1.2084    1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8332    1.3818    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9818    0.7076    0.7920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2133    0.6934    0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3046    1.2717   -1.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3663    0.0141    0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4970    0.0168    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6769   -0.6357    0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6523   -1.2800    1.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8200   -1.8830    2.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9782   -1.8354    1.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1494   -2.4352    1.9434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9728   -1.1753    0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1518   -1.1285   -0.4636 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1663   -0.4622   -1.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8452   -0.5717   -0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4591    0.7432   -2.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4503    0.1776   -1.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2361   -0.2280   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2504   -0.7997    0.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5059   -1.0242    3.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6878   -0.5824    1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4443    0.7048    2.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0036    0.7140   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    2.2829   -3.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4243    1.6552   -3.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2530   -1.2409   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5264   -2.6599   -0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202   -2.2011   -1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3531   -1.6504    0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -0.2879   -0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152    0.2846    0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3129   -1.1522    1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7114    0.0631    2.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    2.3112    2.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5581    2.4201    1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6703    1.6723   -0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230    3.0249    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0079    1.6226    2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751    0.1235    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0324    2.4451   -0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6096    0.8403   -0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328    0.2094    1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2565   -0.4631    1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5465    0.5352   -0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7862   -1.3586    2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8041   -2.3952    3.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9706   -2.3782    1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1644   -0.4886   -2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7950    0.5899   -1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4614   -0.9404   -2.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8589   -0.0538   -1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6563    1.0536   -3.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4514    0.0287   -1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1716   -1.1153    1.4528 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  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  2  0
  5 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35  3  1  0
 32 24  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  6 41  1  0
  7 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 22 60  1  0
 23 61  1  0
 25 62  1  0
 26 63  1  0
 28 64  1  0
 31 65  1  0
 31 66  1  0
 31 67  1  0
 32 68  1  0
 33 69  1  0
 34 70  1  0
 36 71  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  C   UNK     0      -8.152   0.822   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.656   0.822   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.309   0.074   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.963   0.822   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.617   0.074   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.617  -1.420   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.963  -2.318   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.309  -1.570   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.656  -2.318   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.271   0.822   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.420   2.318   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.074   3.215   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.224   4.711   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       1.271   2.468   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.420   0.971   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.767   0.224   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.113   0.971   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.113   2.468   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       5.459   3.215   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       6.805   2.318   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.805   0.822   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.152   0.074   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       8.152  -1.420   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       3.963  -2.318   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.617  -1.720   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.271  -2.468   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.074  -1.720   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.570  -4.711   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.075  -4.711   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.271  -3.963   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.767  -4.562   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.963  -3.814   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.309  -4.562   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.656  -3.664   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.805  -2.168   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.758  -1.121   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    3    7    9                                                  
CONECT    9    8                                                            
CONECT   10    5   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   35                                                       
CONECT   24   25   32                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29   28   30                                                       
CONECT   30   26   29   31                                                  
CONECT   31   30   32                                                       
CONECT   32   24   31   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   23   34   36                                                  
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   74    0
END

COMPND    HMDB0033471
HETATM    1  C1  UNL     1       6.533  -0.320   2.214  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.769  -0.452   1.586  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.965  -0.039   0.288  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.974   0.538  -0.492  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.149   0.947  -1.771  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.180   1.450  -2.702  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.981   1.047  -2.816  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.173   0.058  -2.200  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.916   0.169  -2.661  1.00  0.00           O  
HETATM   10  N1  UNL     1       4.348  -0.962  -1.284  1.00  0.00           N  
HETATM   11  C8  UNL     1       3.207  -1.800  -0.850  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.157  -0.936  -0.139  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.854  -0.307   1.013  1.00  0.00           C  
HETATM   14  N2  UNL     1       2.176   0.527   1.893  1.00  0.00           N  
HETATM   15  C11 UNL     1       1.697   1.792   1.556  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.531   1.920   0.635  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.699   1.208   1.199  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.833   1.382   0.226  1.00  0.00           C  
HETATM   19  N3  UNL     1      -2.982   0.708   0.792  1.00  0.00           N  
HETATM   20  C15 UNL     1      -4.213   0.693   0.109  1.00  0.00           C  
HETATM   21  O3  UNL     1      -4.305   1.272  -1.000  1.00  0.00           O  
HETATM   22  C16 UNL     1      -5.366   0.014   0.692  1.00  0.00           C  
HETATM   23  C17 UNL     1      -6.497   0.017   0.036  1.00  0.00           C  
HETATM   24  C18 UNL     1      -7.677  -0.636   0.556  1.00  0.00           C  
HETATM   25  C19 UNL     1      -7.652  -1.280   1.754  1.00  0.00           C  
HETATM   26  C20 UNL     1      -8.820  -1.883   2.217  1.00  0.00           C  
HETATM   27  C21 UNL     1      -9.978  -1.835   1.488  1.00  0.00           C  
HETATM   28  O4  UNL     1     -11.149  -2.435   1.943  1.00  0.00           O  
HETATM   29  C22 UNL     1      -9.973  -1.175   0.276  1.00  0.00           C  
HETATM   30  O5  UNL     1     -11.152  -1.128  -0.464  1.00  0.00           O  
HETATM   31  C23 UNL     1     -11.166  -0.462  -1.703  1.00  0.00           C  
HETATM   32  C24 UNL     1      -8.845  -0.572  -0.209  1.00  0.00           C  
HETATM   33  C25 UNL     1       8.459   0.743  -2.277  1.00  0.00           C  
HETATM   34  C26 UNL     1       9.450   0.178  -1.524  1.00  0.00           C  
HETATM   35  C27 UNL     1       9.236  -0.228  -0.231  1.00  0.00           C  
HETATM   36  O6  UNL     1      10.250  -0.800   0.515  1.00  0.00           O  
HETATM   37  H1  UNL     1       6.506  -1.024   3.083  1.00  0.00           H  
HETATM   38  H2  UNL     1       5.688  -0.582   1.541  1.00  0.00           H  
HETATM   39  H3  UNL     1       6.444   0.705   2.621  1.00  0.00           H  
HETATM   40  H4  UNL     1       6.004   0.714  -0.017  1.00  0.00           H  
HETATM   41  H5  UNL     1       6.532   2.283  -3.392  1.00  0.00           H  
HETATM   42  H6  UNL     1       4.424   1.655  -3.648  1.00  0.00           H  
HETATM   43  H7  UNL     1       5.253  -1.241  -0.889  1.00  0.00           H  
HETATM   44  H8  UNL     1       3.526  -2.660  -0.262  1.00  0.00           H  
HETATM   45  H9  UNL     1       2.720  -2.201  -1.778  1.00  0.00           H  
HETATM   46  H10 UNL     1       1.353  -1.650   0.200  1.00  0.00           H  
HETATM   47  H11 UNL     1       1.714  -0.288  -0.874  1.00  0.00           H  
HETATM   48  H12 UNL     1       3.715   0.285   0.550  1.00  0.00           H  
HETATM   49  H13 UNL     1       3.313  -1.152   1.600  1.00  0.00           H  
HETATM   50  H14 UNL     1       1.711   0.063   2.711  1.00  0.00           H  
HETATM   51  H15 UNL     1       1.371   2.311   2.520  1.00  0.00           H  
HETATM   52  H16 UNL     1       2.558   2.420   1.202  1.00  0.00           H  
HETATM   53  H17 UNL     1       0.670   1.672  -0.406  1.00  0.00           H  
HETATM   54  H18 UNL     1       0.223   3.025   0.703  1.00  0.00           H  
HETATM   55  H19 UNL     1      -1.008   1.623   2.165  1.00  0.00           H  
HETATM   56  H20 UNL     1      -0.475   0.123   1.251  1.00  0.00           H  
HETATM   57  H21 UNL     1      -2.032   2.445  -0.018  1.00  0.00           H  
HETATM   58  H22 UNL     1      -1.610   0.840  -0.736  1.00  0.00           H  
HETATM   59  H23 UNL     1      -2.933   0.209   1.729  1.00  0.00           H  
HETATM   60  H24 UNL     1      -5.257  -0.463   1.632  1.00  0.00           H  
HETATM   61  H25 UNL     1      -6.546   0.535  -0.945  1.00  0.00           H  
HETATM   62  H26 UNL     1      -6.786  -1.359   2.376  1.00  0.00           H  
HETATM   63  H27 UNL     1      -8.804  -2.395   3.169  1.00  0.00           H  
HETATM   64  H28 UNL     1     -11.971  -2.378   1.388  1.00  0.00           H  
HETATM   65  H29 UNL     1     -12.164  -0.489  -2.171  1.00  0.00           H  
HETATM   66  H30 UNL     1     -10.795   0.590  -1.591  1.00  0.00           H  
HETATM   67  H31 UNL     1     -10.461  -0.940  -2.423  1.00  0.00           H  
HETATM   68  H32 UNL     1      -8.859  -0.054  -1.168  1.00  0.00           H  
HETATM   69  H33 UNL     1       8.656   1.054  -3.290  1.00  0.00           H  
HETATM   70  H34 UNL     1      10.451   0.029  -1.935  1.00  0.00           H  
HETATM   71  H35 UNL     1      10.172  -1.115   1.453  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3
CONECT    3    4    4   35
CONECT    4    5   40
CONECT    5    6   33   33
CONECT    6    7    7   41
CONECT    7    8   42
CONECT    8    9    9   10
CONECT   10   11   43
CONECT   11   12   44   45
CONECT   12   13   46   47
CONECT   13   14   48   49
CONECT   14   15   50
CONECT   15   16   51   52
CONECT   16   17   53   54
CONECT   17   18   55   56
CONECT   18   19   57   58
CONECT   19   20   59
CONECT   20   21   21   22
CONECT   22   23   23   60
CONECT   23   24   61
CONECT   24   25   25   32
CONECT   25   26   62
CONECT   26   27   27   63
CONECT   27   28   29
CONECT   28   64
CONECT   29   30   32   32
CONECT   30   31
CONECT   31   65   66   67
CONECT   32   68
CONECT   33   34   69
CONECT   34   35   35   70
CONECT   35   36
CONECT   36   71
END

HMDB0033471
     RDKit          3D
N1,N10-Diferuloylspermidine
 71 72  0  0  0  0  0  0  0  0999 V2000
    6.5331   -0.3203    2.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7688   -0.4521    1.5857 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9648   -0.0390    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9736    0.5380   -0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1492    0.9473   -1.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1799    1.4496   -2.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9808    1.0466   -2.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1728    0.0583   -2.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9160    0.1689   -2.6613 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3477   -0.9625   -1.2837 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068   -1.8002   -0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1572   -0.9356   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535   -0.3070    1.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    0.5266    1.8926 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969    1.7918    1.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314    1.9202    0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6993    1.2084    1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8332    1.3818    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9818    0.7076    0.7920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2133    0.6934    0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3046    1.2717   -1.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3663    0.0141    0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4970    0.0168    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6769   -0.6357    0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6523   -1.2800    1.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8200   -1.8830    2.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9782   -1.8354    1.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1494   -2.4352    1.9434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9728   -1.1753    0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1518   -1.1285   -0.4636 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1663   -0.4622   -1.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8452   -0.5717   -0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4591    0.7432   -2.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4503    0.1776   -1.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2361   -0.2280   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2504   -0.7997    0.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5059   -1.0242    3.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6878   -0.5824    1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4443    0.7048    2.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0036    0.7140   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    2.2829   -3.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4243    1.6552   -3.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2530   -1.2409   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5264   -2.6599   -0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202   -2.2011   -1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3531   -1.6504    0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -0.2879   -0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152    0.2846    0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3129   -1.1522    1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7114    0.0631    2.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    2.3112    2.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5581    2.4201    1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6703    1.6723   -0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230    3.0249    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0079    1.6226    2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751    0.1235    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0324    2.4451   -0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6096    0.8403   -0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328    0.2094    1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2565   -0.4631    1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5465    0.5352   -0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7862   -1.3586    2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8041   -2.3952    3.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9706   -2.3782    1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1644   -0.4886   -2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7950    0.5899   -1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4614   -0.9404   -2.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8589   -0.0538   -1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6563    1.0536   -3.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4514    0.0287   -1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1716   -1.1153    1.4528 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  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  2  0
  5 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35  3  1  0
 32 24  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  6 41  1  0
  7 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 22 60  1  0
 23 61  1  0
 25 62  1  0
 26 63  1  0
 28 64  1  0
 31 65  1  0
 31 66  1  0
 31 67  1  0
 32 68  1  0
 33 69  1  0
 34 70  1  0
 36 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2Z)-N-{3-[(4-{[(2E)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}butyl)amino]propyl}-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidate	HMDB

Chemical Formula

C₂₇H₃₅N₃O₆

Average Molecular Weight

497.5833

Monoisotopic Molecular Weight

497.252585867

IUPAC Name

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

Traditional Name

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

CAS Registry Number

70185-61-4

SMILES

COC1=CC(\C=C\C(=O)NCCCCNCCCNC(=O)\C=C/C2=CC(OC)=C(O)C=C2)=CC=C1O

InChI Identifier

InChI=1S/C27H35N3O6/c1-35-24-18-20(6-10-22(24)31)8-12-26(33)29-16-4-3-14-28-15-5-17-30-27(34)13-9-21-7-11-23(32)25(19-21)36-2/h6-13,18-19,28,31-32H,3-5,14-17H2,1-2H3,(H,29,33)(H,30,34)/b12-8+,13-9-

InChI Key

IGHVUFYLAJSILE-UQXQTEIVSA-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
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Ether
Secondary aliphatic amine
Carboxylic acid derivative
Secondary amine
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Amine
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0033471)
Cell membrane (HMDB: HMDB0033471)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033471)

Source

Exogenous

Exogenous (HMDB: HMDB0033471)

Food

Food (HMDB: HMDB0033471)

Pulse

Pulses (FooDB: FOOD00867)

Nut

Nuts (FooDB: FOOD00869)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0033471)
Fabaceae (HMDB: HMDB0033471)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033471)

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	0.0027 g/L	ALOGPS
logP	2.61	ALOGPS
logP	1.28	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	9.49	ChemAxon
pKa (Strongest Basic)	10.49	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	129.15 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	141.58 m³·mol⁻¹	ChemAxon
Polarizability	55.98 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	216.835	30932474
DeepCCS	[M-H]-	214.477	30932474
DeepCCS	[M-2H]-	247.545	30932474
DeepCCS	[M+Na]+	223.31	30932474
AllCCS	[M+H]+	220.0	32859911
AllCCS	[M+H-H2O]+	218.2	32859911
AllCCS	[M+NH4]+	221.6	32859911
AllCCS	[M+Na]+	222.1	32859911
AllCCS	[M-H]-	210.6	32859911
AllCCS	[M+Na-2H]-	212.7	32859911
AllCCS	[M+HCOO]-	215.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N1,N10-Diferuloylspermidine	COC1=CC(\C=C\C(=O)NCCCCNCCCNC(=O)\C=C/C2=CC(OC)=C(O)C=C2)=CC=C1O	6777.4	Standard polar	33892256
N1,N10-Diferuloylspermidine	COC1=CC(\C=C\C(=O)NCCCCNCCCNC(=O)\C=C/C2=CC(OC)=C(O)C=C2)=CC=C1O	4421.5	Standard non polar	33892256
N1,N10-Diferuloylspermidine	COC1=CC(\C=C\C(=O)NCCCCNCCCNC(=O)\C=C/C2=CC(OC)=C(O)C=C2)=CC=C1O	5186.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N1,N10-Diferuloylspermidine,1TMS,isomer #1	COC1=CC(/C=C/C(=O)NCCCCNCCCNC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4965.9	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,1TMS,isomer #2	COC1=CC(/C=C\C(=O)NCCCNCCCCNC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4965.9	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,1TMS,isomer #3	COC1=CC(/C=C\C(=O)NCCCNCCCCN(C(=O)/C=C/C2=CC=C(O)C(OC)=C2)[Si](C)(C)C)=CC=C1O	4919.8	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,1TMS,isomer #4	COC1=CC(/C=C\C(=O)NCCCN(CCCCNC(=O)/C=C/C2=CC=C(O)C(OC)=C2)[Si](C)(C)C)=CC=C1O	4983.3	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,1TMS,isomer #5	COC1=CC(/C=C\C(=O)N(CCCNCCCCNC(=O)/C=C/C2=CC=C(O)C(OC)=C2)[Si](C)(C)C)=CC=C1O	4914.0	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,2TMS,isomer #1	COC1=CC(/C=C\C(=O)NCCCNCCCCNC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C	4995.3	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,2TMS,isomer #10	COC1=CC(/C=C\C(=O)N(CCCN(CCCCNC(=O)/C=C/C2=CC=C(O)C(OC)=C2)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	4945.0	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,2TMS,isomer #2	COC1=CC(/C=C/C(=O)N(CCCCNCCCNC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(OC)=C2)[Si](C)(C)C)=CC=C1O	4918.7	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,2TMS,isomer #3	COC1=CC(/C=C/C(=O)NCCCCN(CCCNC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(OC)=C2)[Si](C)(C)C)=CC=C1O	4995.9	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,2TMS,isomer #4	COC1=CC(/C=C/C(=O)NCCCCNCCCN(C(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(OC)=C2)[Si](C)(C)C)=CC=C1O	4920.7	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,2TMS,isomer #5	COC1=CC(/C=C\C(=O)N(CCCNCCCCNC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(OC)=C2)[Si](C)(C)C)=CC=C1O	4920.0	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,2TMS,isomer #6	COC1=CC(/C=C\C(=O)NCCCN(CCCCNC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(OC)=C2)[Si](C)(C)C)=CC=C1O	4995.9	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,2TMS,isomer #7	COC1=CC(/C=C\C(=O)NCCCNCCCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(OC)=C2)[Si](C)(C)C)=CC=C1O	4919.4	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,2TMS,isomer #8	COC1=CC(/C=C\C(=O)N(CCCNCCCCN(C(=O)/C=C/C2=CC=C(O)C(OC)=C2)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	4814.4	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,2TMS,isomer #9	COC1=CC(/C=C\C(=O)NCCCN(CCCCN(C(=O)/C=C/C2=CC=C(O)C(OC)=C2)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	4945.9	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,3TMS,isomer #1	COC1=CC(/C=C\C(=O)N(CCCNCCCCNC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(OC)=C2)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4940.8	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,3TMS,isomer #1	COC1=CC(/C=C\C(=O)N(CCCNCCCCNC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(OC)=C2)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4567.4	Standard non polar	33892256
N1,N10-Diferuloylspermidine,3TMS,isomer #10	COC1=CC(/C=C\C(=O)N(CCCN(CCCCN(C(=O)/C=C/C2=CC=C(O)C(OC)=C2)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	4835.6	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,3TMS,isomer #10	COC1=CC(/C=C\C(=O)N(CCCN(CCCCN(C(=O)/C=C/C2=CC=C(O)C(OC)=C2)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	4557.5	Standard non polar	33892256
N1,N10-Diferuloylspermidine,3TMS,isomer #2	COC1=CC(/C=C\C(=O)NCCCN(CCCCNC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(OC)=C2)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4991.1	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,3TMS,isomer #2	COC1=CC(/C=C\C(=O)NCCCN(CCCCNC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(OC)=C2)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4854.4	Standard non polar	33892256
N1,N10-Diferuloylspermidine,3TMS,isomer #3	COC1=CC(/C=C\C(=O)NCCCNCCCCN(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	4933.3	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,3TMS,isomer #3	COC1=CC(/C=C\C(=O)NCCCNCCCCN(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	4567.6	Standard non polar	33892256
N1,N10-Diferuloylspermidine,3TMS,isomer #4	COC1=CC(/C=C/C(=O)N(CCCCN(CCCNC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(OC)=C2)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	4954.0	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,3TMS,isomer #4	COC1=CC(/C=C/C(=O)N(CCCCN(CCCNC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(OC)=C2)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	4671.9	Standard non polar	33892256
N1,N10-Diferuloylspermidine,3TMS,isomer #5	COC1=CC(/C=C/C(=O)N(CCCCNCCCN(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	4821.9	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,3TMS,isomer #5	COC1=CC(/C=C/C(=O)N(CCCCNCCCN(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	4410.6	Standard non polar	33892256
N1,N10-Diferuloylspermidine,3TMS,isomer #6	COC1=CC(/C=C/C(=O)NCCCCN(CCCN(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	4938.6	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,3TMS,isomer #6	COC1=CC(/C=C/C(=O)NCCCCN(CCCN(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	4670.6	Standard non polar	33892256
N1,N10-Diferuloylspermidine,3TMS,isomer #7	COC1=CC(/C=C\C(=O)N(CCCN(CCCCNC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(OC)=C2)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	4938.4	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,3TMS,isomer #7	COC1=CC(/C=C\C(=O)N(CCCN(CCCCNC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(OC)=C2)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	4676.4	Standard non polar	33892256
N1,N10-Diferuloylspermidine,3TMS,isomer #8	COC1=CC(/C=C\C(=O)N(CCCNCCCCN(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	4821.9	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,3TMS,isomer #8	COC1=CC(/C=C\C(=O)N(CCCNCCCCN(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	4410.6	Standard non polar	33892256
N1,N10-Diferuloylspermidine,3TMS,isomer #9	COC1=CC(/C=C\C(=O)NCCCN(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	4953.9	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,3TMS,isomer #9	COC1=CC(/C=C\C(=O)NCCCN(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	4666.1	Standard non polar	33892256
N1,N10-Diferuloylspermidine,4TMS,isomer #1	COC1=CC(/C=C\C(=O)N(CCCN(CCCCNC(=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	4935.4	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,4TMS,isomer #1	COC1=CC(/C=C\C(=O)N(CCCN(CCCCNC(=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	4464.6	Standard non polar	33892256
N1,N10-Diferuloylspermidine,4TMS,isomer #2	COC1=CC(/C=C\C(=O)N(CCCNCCCCN(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	4856.4	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,4TMS,isomer #2	COC1=CC(/C=C\C(=O)N(CCCNCCCCN(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	4159.0	Standard non polar	33892256
N1,N10-Diferuloylspermidine,4TMS,isomer #3	COC1=CC(/C=C\C(=O)NCCCN(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	4949.7	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,4TMS,isomer #3	COC1=CC(/C=C\C(=O)NCCCN(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	4460.0	Standard non polar	33892256
N1,N10-Diferuloylspermidine,4TMS,isomer #4	COC1=CC(/C=C/C(=O)N(CCCCN(CCCN(C(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(OC)=C2)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	4843.6	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,4TMS,isomer #4	COC1=CC(/C=C/C(=O)N(CCCCN(CCCN(C(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(OC)=C2)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	4315.9	Standard non polar	33892256
N1,N10-Diferuloylspermidine,4TMS,isomer #5	COC1=CC(/C=C\C(=O)N(CCCN(CCCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(OC)=C2)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	4843.6	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,4TMS,isomer #5	COC1=CC(/C=C\C(=O)N(CCCN(CCCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(OC)=C2)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	4315.9	Standard non polar	33892256
N1,N10-Diferuloylspermidine,5TMS,isomer #1	COC1=CC(/C=C\C(=O)N(CCCN(CCCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(OC)=C2)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4874.5	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,5TMS,isomer #1	COC1=CC(/C=C\C(=O)N(CCCN(CCCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(OC)=C2)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4075.4	Standard non polar	33892256
N1,N10-Diferuloylspermidine,1TBDMS,isomer #1	COC1=CC(/C=C/C(=O)NCCCCNCCCNC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	5223.3	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,1TBDMS,isomer #2	COC1=CC(/C=C\C(=O)NCCCNCCCCNC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	5223.3	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,1TBDMS,isomer #3	COC1=CC(/C=C\C(=O)NCCCNCCCCN(C(=O)/C=C/C2=CC=C(O)C(OC)=C2)[Si](C)(C)C(C)(C)C)=CC=C1O	5167.2	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,1TBDMS,isomer #4	COC1=CC(/C=C\C(=O)NCCCN(CCCCNC(=O)/C=C/C2=CC=C(O)C(OC)=C2)[Si](C)(C)C(C)(C)C)=CC=C1O	5234.6	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,1TBDMS,isomer #5	COC1=CC(/C=C\C(=O)N(CCCNCCCCNC(=O)/C=C/C2=CC=C(O)C(OC)=C2)[Si](C)(C)C(C)(C)C)=CC=C1O	5164.7	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,2TBDMS,isomer #1	COC1=CC(/C=C\C(=O)NCCCNCCCCNC(=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	5500.7	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,2TBDMS,isomer #10	COC1=CC(/C=C\C(=O)N(CCCN(CCCCNC(=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	5423.5	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,2TBDMS,isomer #2	COC1=CC(/C=C/C(=O)N(CCCCNCCCNC(=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	5423.8	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,2TBDMS,isomer #3	COC1=CC(/C=C/C(=O)NCCCCN(CCCNC(=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	5497.6	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,2TBDMS,isomer #4	COC1=CC(/C=C/C(=O)NCCCCNCCCN(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	5425.4	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,2TBDMS,isomer #5	COC1=CC(/C=C\C(=O)N(CCCNCCCCNC(=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	5425.2	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,2TBDMS,isomer #6	COC1=CC(/C=C\C(=O)NCCCN(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	5497.6	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,2TBDMS,isomer #7	COC1=CC(/C=C\C(=O)NCCCNCCCCN(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	5424.0	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,2TBDMS,isomer #8	COC1=CC(/C=C\C(=O)N(CCCNCCCCN(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	5276.7	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,2TBDMS,isomer #9	COC1=CC(/C=C\C(=O)NCCCN(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	5426.8	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,3TBDMS,isomer #1	COC1=CC(/C=C\C(=O)N(CCCNCCCCNC(=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	5658.9	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,3TBDMS,isomer #1	COC1=CC(/C=C\C(=O)N(CCCNCCCCNC(=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	5004.2	Standard non polar	33892256
N1,N10-Diferuloylspermidine,3TBDMS,isomer #10	COC1=CC(/C=C\C(=O)N(CCCN(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)[Si](C)(C)C(C)(C)C)=CC=C1O	5458.1	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,3TBDMS,isomer #10	COC1=CC(/C=C\C(=O)N(CCCN(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)[Si](C)(C)C(C)(C)C)=CC=C1O	4940.8	Standard non polar	33892256
N1,N10-Diferuloylspermidine,3TBDMS,isomer #2	COC1=CC(/C=C\C(=O)NCCCN(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[Si](C)(C)C(C)(C)C	5728.1	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,3TBDMS,isomer #2	COC1=CC(/C=C\C(=O)NCCCN(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[Si](C)(C)C(C)(C)C	5388.0	Standard non polar	33892256
N1,N10-Diferuloylspermidine,3TBDMS,isomer #3	COC1=CC(/C=C\C(=O)NCCCNCCCCN(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	5657.5	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,3TBDMS,isomer #3	COC1=CC(/C=C\C(=O)NCCCNCCCCN(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	5005.7	Standard non polar	33892256
N1,N10-Diferuloylspermidine,3TBDMS,isomer #4	COC1=CC(/C=C/C(=O)N(CCCCN(CCCNC(=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	5638.5	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,3TBDMS,isomer #4	COC1=CC(/C=C/C(=O)N(CCCCN(CCCNC(=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	5121.1	Standard non polar	33892256
N1,N10-Diferuloylspermidine,3TBDMS,isomer #5	COC1=CC(/C=C/C(=O)N(CCCCNCCCN(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	5494.3	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,3TBDMS,isomer #5	COC1=CC(/C=C/C(=O)N(CCCCNCCCN(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	4759.8	Standard non polar	33892256
N1,N10-Diferuloylspermidine,3TBDMS,isomer #6	COC1=CC(/C=C/C(=O)NCCCCN(CCCN(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	5635.1	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,3TBDMS,isomer #6	COC1=CC(/C=C/C(=O)NCCCCN(CCCN(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	5117.8	Standard non polar	33892256
N1,N10-Diferuloylspermidine,3TBDMS,isomer #7	COC1=CC(/C=C\C(=O)N(CCCN(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)[Si](C)(C)C(C)(C)C)=CC=C1O	5634.8	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,3TBDMS,isomer #7	COC1=CC(/C=C\C(=O)N(CCCN(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)[Si](C)(C)C(C)(C)C)=CC=C1O	5126.3	Standard non polar	33892256
N1,N10-Diferuloylspermidine,3TBDMS,isomer #8	COC1=CC(/C=C\C(=O)N(CCCNCCCCN(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	5494.3	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,3TBDMS,isomer #8	COC1=CC(/C=C\C(=O)N(CCCNCCCCN(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	4759.8	Standard non polar	33892256
N1,N10-Diferuloylspermidine,3TBDMS,isomer #9	COC1=CC(/C=C\C(=O)NCCCN(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	5639.0	Semi standard non polar	33892256
N1,N10-Diferuloylspermidine,3TBDMS,isomer #9	COC1=CC(/C=C\C(=O)NCCCN(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	5112.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N1,N10-Diferuloylspermidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-056r-1291000000-cfb8a9d0d98496732776	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N1,N10-Diferuloylspermidine GC-MS (2 TMS) - 70eV, Positive	splash10-004i-2039005000-1030bf4e2645dcbbd2c0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N1,N10-Diferuloylspermidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N1,N10-Diferuloylspermidine 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 - N1,N10-Diferuloylspermidine 10V, Positive-QTOF	splash10-00dj-0419300000-3ebf1913a33028f2728e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N10-Diferuloylspermidine 20V, Positive-QTOF	splash10-0006-1913000000-96a80537cc4e302c0912	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N10-Diferuloylspermidine 40V, Positive-QTOF	splash10-002g-0910000000-442983ffb1692c6ae953	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N10-Diferuloylspermidine 10V, Negative-QTOF	splash10-0002-0211900000-a554b982c2c037cb7fad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N10-Diferuloylspermidine 20V, Negative-QTOF	splash10-00bd-0727900000-786c9fc7eff2309bb08a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N10-Diferuloylspermidine 40V, Negative-QTOF	splash10-0006-2911100000-674d04341600fa854f94	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N10-Diferuloylspermidine 10V, Negative-QTOF	splash10-0002-0101900000-9ae4b62f859a1e3adf1c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N10-Diferuloylspermidine 20V, Negative-QTOF	splash10-000j-0905400000-32b49fd6c6d2da439d62	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N10-Diferuloylspermidine 40V, Negative-QTOF	splash10-0006-0922200000-cd3a495705b17ea89b7c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N10-Diferuloylspermidine 10V, Positive-QTOF	splash10-0002-0000900000-b55b0a02d01a6f48be64	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N10-Diferuloylspermidine 20V, Positive-QTOF	splash10-000t-0227900000-c7c66995dba8594df076	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N10-Diferuloylspermidine 40V, Positive-QTOF	splash10-004j-1900000000-024cb595a296aea259a7	2021-09-22	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

FDB011513

KNApSAcK ID

C00054014

Chemspider ID

30777009

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751432

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 N1,N10-Diferuloylspermidine (HMDB0033471)

MOL for HMDB0033471 (N1,N10-Diferuloylspermidine)

3D MOL for HMDB0033471 (N1,N10-Diferuloylspermidine)

3D SDF for HMDB0033471 (N1,N10-Diferuloylspermidine)

3D-SDF for HMDB0033471 (N1,N10-Diferuloylspermidine)

PDB for HMDB0033471 (N1,N10-Diferuloylspermidine)

3D PDB for HMDB0033471 (N1,N10-Diferuloylspermidine)

SMILES for HMDB0033471 (N1,N10-Diferuloylspermidine)

INCHI for HMDB0033471 (N1,N10-Diferuloylspermidine)

Structure for HMDB0033471 (N1,N10-Diferuloylspermidine)

3D Structure for HMDB0033471 (N1,N10-Diferuloylspermidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra