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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:12:08 UTC

Update Date

2022-03-07 02:53:43 UTC

HMDB ID

HMDB0033469

Secondary Accession Numbers

HMDB33469

Metabolite Identification

Common Name

N1,N10-Dicoumaroylspermidine

Description

N1,N10-Dicoumaroylspermidine belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. N1,N10-Dicoumaroylspermidine has been detected, but not quantified in, a few different foods, such as fats and oils, pomes, and pulses. This could make N1,N10-dicoumaroylspermidine a potential biomarker for the consumption of these foods. N1,N10-Dicoumaroylspermidine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on N1,N10-Dicoumaroylspermidine.

Structure

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


  Mrv0541 02081303232D          

 32 33  0  0  0  0            999 V2000
   -2.9464   -7.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6609   -7.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6609   -8.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9464   -8.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320   -8.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320   -7.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3754   -8.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175   -7.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8030   -7.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0885   -7.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0885   -6.4036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259   -7.6411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404   -7.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0549   -7.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7693   -7.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4838   -7.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1983   -7.2286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9127   -7.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6272   -7.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3417   -7.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6285   -7.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3430   -7.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3430   -6.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6285   -5.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9140   -6.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9140   -7.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0574   -5.9911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1996   -7.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4851   -7.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7706   -7.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0562   -7.2286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7706   -8.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
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  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 26  1  0  0  0  0
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 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END

HMDB0033469
     RDKit          3D
N1,N10-Dicoumaroylspermidine
 63 64  0  0  0  0  0  0  0  0999 V2000
    1.9830   -3.2581    4.9276 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915   -2.7467    3.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2194   -1.5578    3.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7050   -0.9180    2.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5231    0.2569    3.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8760    0.7752    4.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6774    1.9298    4.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1035    2.5325    3.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8873    3.6617    3.2906 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7634    2.0327    1.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9748    0.8980    1.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0504   -3.3159    2.5990 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0088   -3.2889    2.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624   -3.6825    1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2829   -3.7873    0.2003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970   -2.5381   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6501   -1.7016   -0.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802   -0.4031   -1.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6692    0.4639   -2.0892 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500    0.9509   -1.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5082    0.6085   -0.7218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6460    1.8496   -2.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8303    2.3679   -2.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4851    3.2634   -3.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9366    3.6401   -4.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5588    4.5056   -5.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8509   -4.7020    1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053   -3.0469    0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421   -4.3843   -0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235   -2.6215   -0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5243   -1.8963    0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5796   -1.5457   -0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356   -2.2649   -1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493   -0.7065   -1.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3382    0.0967   -0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195    0.7651   -3.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1206    2.1266   -3.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3510    2.0996   -1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9709    3.2615   -4.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1234    4.7986   -6.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3036    6.3094   -5.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3583    5.1102   -3.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2008    3.5407   -2.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  2  0
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 32 26  1  0
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 31 62  1  0
 32 63  1  0
M  END


  Mrv0541 02081303232D          

 32 33  0  0  0  0            999 V2000
   -2.9464   -7.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6609   -7.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6609   -8.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9464   -8.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320   -8.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320   -7.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3754   -8.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175   -7.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8030   -7.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0885   -7.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0885   -6.4036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259   -7.6411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404   -7.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0549   -7.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7693   -7.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4838   -7.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1983   -7.2286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9127   -7.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6272   -7.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3417   -7.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6285   -7.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3430   -7.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3430   -6.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6285   -5.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9140   -6.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9140   -7.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0574   -5.9911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1996   -7.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4851   -7.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7706   -7.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0562   -7.2286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7706   -8.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  8  9  2  0  0  0  0
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 30 32  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033469

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H31N3O4/c29-22-10-4-20(5-11-22)8-14-24(31)27-18-2-1-16-26-17-3-19-28-25(32)15-9-21-6-12-23(30)13-7-21/h4-15,26,29-30H,1-3,16-19H2,(H,27,31)(H,28,32)/b14-8+,15-9+

> <INCHI_KEY>
QYBCBMVQSCJMSA-VOMDNODZSA-N

> <FORMULA>
C25H31N3O4

> <MOLECULAR_WEIGHT>
437.5313

> <EXACT_MASS>
437.231456495

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
51.37231496499891

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
1.3636353343971797

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.627955274776435

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.082950840153808

> <JCHEM_PKA_STRONGEST_BASIC>
10.310535432801695

> <JCHEM_POLAR_SURFACE_AREA>
110.69

> <JCHEM_REFRACTIVITY>
128.65019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033469
     RDKit          3D
N1,N10-Dicoumaroylspermidine
 63 64  0  0  0  0  0  0  0  0999 V2000
    1.9830   -3.2581    4.9276 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915   -2.7467    3.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2194   -1.5578    3.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7050   -0.9180    2.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5231    0.2569    3.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8760    0.7752    4.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6774    1.9298    4.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1035    2.5325    3.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8873    3.6617    3.2906 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7634    2.0327    1.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9748    0.8980    1.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0504   -3.3159    2.5990 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -4.5044    2.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1288   -4.2900    3.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0088   -3.2889    2.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624   -3.6825    1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2829   -3.7873    0.2003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970   -2.5381   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6501   -1.7016   -0.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802   -0.4031   -1.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6692    0.4639   -2.0892 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500    0.9509   -1.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5082    0.6085   -0.7218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6460    1.8496   -2.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8303    2.3679   -2.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4851    3.2634   -3.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9366    3.6401   -4.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5588    4.5056   -5.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8048    5.0325   -5.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4065    5.8941   -6.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3770    4.6724   -3.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7237    3.8032   -3.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4671   -1.1510    4.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4836   -1.2857    1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5833    0.3577    5.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9534    2.3325    5.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    4.6012    3.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1252    2.5500    1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7069    0.5016    0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065   -2.9046    1.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7406   -5.2593    3.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814   -4.9833    1.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426   -4.1180    4.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6924   -5.2872    3.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9574   -3.1590    3.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5119   -2.2820    2.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8509   -4.7020    1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053   -3.0469    0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421   -4.3843   -0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235   -2.6215   -0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5243   -1.8963    0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5796   -1.5457   -0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356   -2.2649   -1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493   -0.7065   -1.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3382    0.0967   -0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195    0.7651   -3.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1206    2.1266   -3.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3510    2.0996   -1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9709    3.2615   -4.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1234    4.7986   -6.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3036    6.3094   -5.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3583    5.1102   -3.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2008    3.5407   -2.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 11  5  1  0
 32 26  1  0
  3 33  1  0
  4 34  1  0
  6 35  1  0
  7 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 24 57  1  0
 25 58  1  0
 27 59  1  0
 28 60  1  0
 30 61  1  0
 31 62  1  0
 32 63  1  0
M  END

HEADER    PROTEIN                                 08-FEB-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-FEB-13         0                                  
HETATM    1  C   UNK     0      -5.500 -13.493   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.834 -14.263   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.834 -15.803   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.500 -16.573   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.166 -15.803   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.166 -14.263   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -8.167 -16.573   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.833 -13.493   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.499 -14.263   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.165 -13.493   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.165 -11.953   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       1.168 -14.263   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       2.502 -13.493   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.836 -14.263   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.169 -13.493   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.503 -14.263   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       7.837 -13.493   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       9.170 -14.263   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.504 -13.493   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.838 -14.263   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.840 -14.263   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.174 -13.493   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.174 -11.953   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.840 -11.183   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.506 -11.953   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.506 -13.493   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      22.507 -11.183   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      17.173 -14.263   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.839 -13.493   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.505 -14.263   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      13.172 -13.493   0.000  0.00  0.00           N+0
HETATM   32  O   UNK     0      14.505 -15.803   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    8                                                  
CONECT    7    3                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   12   11                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   31                                                       
CONECT   21   22   26                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21   28                                                  
CONECT   27   23                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   20   30                                                       
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

COMPND    HMDB0033469
HETATM    1  O1  UNL     1       1.983  -3.258   4.928  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.391  -2.747   3.844  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.219  -1.558   3.938  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.705  -0.918   2.901  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.523   0.257   3.029  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.876   0.775   4.237  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.677   1.930   4.333  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.104   2.533   3.175  1.00  0.00           C  
HETATM    9  O2  UNL     1       6.887   3.662   3.291  1.00  0.00           O  
HETATM   10  C8  UNL     1       5.763   2.033   1.927  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.975   0.898   1.900  1.00  0.00           C  
HETATM   12  N1  UNL     1       2.050  -3.316   2.599  1.00  0.00           N  
HETATM   13  C10 UNL     1       1.208  -4.504   2.575  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.129  -4.290   3.171  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.009  -3.289   2.506  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.362  -3.683   1.110  1.00  0.00           C  
HETATM   17  N2  UNL     1      -0.283  -3.787   0.200  1.00  0.00           N  
HETATM   18  C14 UNL     1       0.297  -2.538  -0.132  1.00  0.00           C  
HETATM   19  C15 UNL     1      -0.650  -1.702  -0.998  1.00  0.00           C  
HETATM   20  C16 UNL     1       0.080  -0.403  -1.263  1.00  0.00           C  
HETATM   21  N3  UNL     1      -0.669   0.464  -2.089  1.00  0.00           N  
HETATM   22  C17 UNL     1      -1.950   0.951  -1.790  1.00  0.00           C  
HETATM   23  O3  UNL     1      -2.508   0.609  -0.722  1.00  0.00           O  
HETATM   24  C18 UNL     1      -2.646   1.850  -2.694  1.00  0.00           C  
HETATM   25  C19 UNL     1      -3.830   2.368  -2.522  1.00  0.00           C  
HETATM   26  C20 UNL     1      -4.485   3.263  -3.457  1.00  0.00           C  
HETATM   27  C21 UNL     1      -3.937   3.640  -4.661  1.00  0.00           C  
HETATM   28  C22 UNL     1      -4.559   4.506  -5.531  1.00  0.00           C  
HETATM   29  C23 UNL     1      -5.805   5.033  -5.188  1.00  0.00           C  
HETATM   30  O4  UNL     1      -6.407   5.894  -6.072  1.00  0.00           O  
HETATM   31  C24 UNL     1      -6.377   4.672  -3.989  1.00  0.00           C  
HETATM   32  C25 UNL     1      -5.724   3.803  -3.144  1.00  0.00           C  
HETATM   33  H1  UNL     1       3.467  -1.151   4.934  1.00  0.00           H  
HETATM   34  H2  UNL     1       3.484  -1.286   1.872  1.00  0.00           H  
HETATM   35  H3  UNL     1       4.583   0.358   5.182  1.00  0.00           H  
HETATM   36  H4  UNL     1       5.953   2.332   5.315  1.00  0.00           H  
HETATM   37  H5  UNL     1       6.572   4.601   3.337  1.00  0.00           H  
HETATM   38  H6  UNL     1       6.125   2.550   1.051  1.00  0.00           H  
HETATM   39  H7  UNL     1       4.707   0.502   0.908  1.00  0.00           H  
HETATM   40  H8  UNL     1       2.407  -2.905   1.720  1.00  0.00           H  
HETATM   41  H9  UNL     1       1.741  -5.259   3.239  1.00  0.00           H  
HETATM   42  H10 UNL     1       1.181  -4.983   1.570  1.00  0.00           H  
HETATM   43  H11 UNL     1      -0.043  -4.118   4.272  1.00  0.00           H  
HETATM   44  H12 UNL     1      -0.692  -5.287   3.061  1.00  0.00           H  
HETATM   45  H13 UNL     1      -1.957  -3.159   3.102  1.00  0.00           H  
HETATM   46  H14 UNL     1      -0.512  -2.282   2.507  1.00  0.00           H  
HETATM   47  H15 UNL     1      -1.851  -4.702   1.181  1.00  0.00           H  
HETATM   48  H16 UNL     1      -2.205  -3.047   0.712  1.00  0.00           H  
HETATM   49  H17 UNL     1      -0.442  -4.384  -0.622  1.00  0.00           H  
HETATM   50  H18 UNL     1       1.224  -2.622  -0.742  1.00  0.00           H  
HETATM   51  H19 UNL     1       0.524  -1.896   0.744  1.00  0.00           H  
HETATM   52  H20 UNL     1      -1.580  -1.546  -0.446  1.00  0.00           H  
HETATM   53  H21 UNL     1      -0.836  -2.265  -1.918  1.00  0.00           H  
HETATM   54  H22 UNL     1       1.049  -0.706  -1.742  1.00  0.00           H  
HETATM   55  H23 UNL     1       0.338   0.097  -0.275  1.00  0.00           H  
HETATM   56  H24 UNL     1      -0.219   0.765  -3.010  1.00  0.00           H  
HETATM   57  H25 UNL     1      -2.121   2.127  -3.624  1.00  0.00           H  
HETATM   58  H26 UNL     1      -4.351   2.100  -1.613  1.00  0.00           H  
HETATM   59  H27 UNL     1      -2.971   3.262  -4.981  1.00  0.00           H  
HETATM   60  H28 UNL     1      -4.123   4.799  -6.474  1.00  0.00           H  
HETATM   61  H29 UNL     1      -7.304   6.309  -5.890  1.00  0.00           H  
HETATM   62  H30 UNL     1      -7.358   5.110  -3.755  1.00  0.00           H  
HETATM   63  H31 UNL     1      -6.201   3.541  -2.209  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   33
CONECT    4    5   34
CONECT    5    6    6   11
CONECT    6    7   35
CONECT    7    8    8   36
CONECT    8    9   10
CONECT    9   37
CONECT   10   11   11   38
CONECT   11   39
CONECT   12   13   40
CONECT   13   14   41   42
CONECT   14   15   43   44
CONECT   15   16   45   46
CONECT   16   17   47   48
CONECT   17   18   49
CONECT   18   19   50   51
CONECT   19   20   52   53
CONECT   20   21   54   55
CONECT   21   22   56
CONECT   22   23   23   24
CONECT   24   25   25   57
CONECT   25   26   58
CONECT   26   27   27   32
CONECT   27   28   59
CONECT   28   29   29   60
CONECT   29   30   31
CONECT   30   61
CONECT   31   32   32   62
CONECT   32   63
END

HMDB0033469
     RDKit          3D
N1,N10-Dicoumaroylspermidine
 63 64  0  0  0  0  0  0  0  0999 V2000
    1.9830   -3.2581    4.9276 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915   -2.7467    3.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2194   -1.5578    3.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7050   -0.9180    2.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5231    0.2569    3.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8760    0.7752    4.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6774    1.9298    4.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1035    2.5325    3.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8873    3.6617    3.2906 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7634    2.0327    1.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9748    0.8980    1.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0504   -3.3159    2.5990 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -4.5044    2.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1288   -4.2900    3.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0088   -3.2889    2.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624   -3.6825    1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2829   -3.7873    0.2003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970   -2.5381   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6501   -1.7016   -0.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802   -0.4031   -1.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6692    0.4639   -2.0892 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500    0.9509   -1.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5082    0.6085   -0.7218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6460    1.8496   -2.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8303    2.3679   -2.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4851    3.2634   -3.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9366    3.6401   -4.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5588    4.5056   -5.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8048    5.0325   -5.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4065    5.8941   -6.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3770    4.6724   -3.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7237    3.8032   -3.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4671   -1.1510    4.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4836   -1.2857    1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5833    0.3577    5.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9534    2.3325    5.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    4.6012    3.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1252    2.5500    1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7069    0.5016    0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065   -2.9046    1.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7406   -5.2593    3.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814   -4.9833    1.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426   -4.1180    4.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6924   -5.2872    3.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9574   -3.1590    3.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5119   -2.2820    2.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8509   -4.7020    1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053   -3.0469    0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421   -4.3843   -0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235   -2.6215   -0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5243   -1.8963    0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5796   -1.5457   -0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356   -2.2649   -1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493   -0.7065   -1.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3382    0.0967   -0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195    0.7651   -3.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1206    2.1266   -3.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3510    2.0996   -1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9709    3.2615   -4.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1234    4.7986   -6.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3036    6.3094   -5.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3583    5.1102   -3.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2008    3.5407   -2.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 11  5  1  0
 32 26  1  0
  3 33  1  0
  4 34  1  0
  6 35  1  0
  7 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 24 57  1  0
 25 58  1  0
 27 59  1  0
 28 60  1  0
 30 61  1  0
 31 62  1  0
 32 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N1,N10-Bis(4-hydroxycinnamoyl)spermidine	HMDB

Chemical Formula

C₂₅H₃₁N₃O₄

Average Molecular Weight

437.5313

Monoisotopic Molecular Weight

437.231456495

IUPAC Name

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

Traditional Name

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

CAS Registry Number

65715-79-9

SMILES

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

InChI Identifier

InChI=1S/C25H31N3O4/c29-22-10-4-20(5-11-22)8-14-24(31)27-18-2-1-16-26-17-3-19-28-25(32)15-9-21-6-12-23(30)13-7-21/h4-15,26,29-30H,1-3,16-19H2,(H,27,31)(H,28,32)/b14-8+,15-9+

InChI Key

QYBCBMVQSCJMSA-VOMDNODZSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

secondary amino compound (CHEBI:85530 )
polyphenol (CHEBI:85530 )
enamide (CHEBI:85530 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0033469)

Cellular substructure

Membrane (HMDB: HMDB0033469)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033469)

Source

Exogenous

Food

Food (HMDB: HMDB0033469)

Fruit

Pome

Pomes (FooDB: FOOD00856)

Pulse

Pulses (FooDB: FOOD00867)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Plant (HMDB: HMDB0033469)
Fabaceae (HMDB: HMDB0033469)

Not Available

Nutrient (HMDB: HMDB0033469)

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	0.002 g/L	ALOGPS
logP	2.57	ALOGPS
logP	1.36	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	9.08	ChemAxon
pKa (Strongest Basic)	10.31	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	110.69 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	128.65 m³·mol⁻¹	ChemAxon
Polarizability	51.37 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]+	206.137	30932474
DeepCCS	[M-H]-	203.779	30932474
DeepCCS	[M-2H]-	237.605	30932474
DeepCCS	[M+Na]+	212.941	30932474
AllCCS	[M+H]+	204.9	32859911
AllCCS	[M+H-H2O]+	202.8	32859911
AllCCS	[M+NH4]+	206.9	32859911
AllCCS	[M+Na]+	207.4	32859911
AllCCS	[M-H]-	199.0	32859911
AllCCS	[M+Na-2H]-	200.4	32859911
AllCCS	[M+HCOO]-	202.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N1,N10-Dicoumaroylspermidine	OC1=CC=C(\C=C\C(=O)NCCCCNCCCNC(=O)\C=C\C2=CC=C(O)C=C2)C=C1	5988.9	Standard polar	33892256
N1,N10-Dicoumaroylspermidine	OC1=CC=C(\C=C\C(=O)NCCCCNCCCNC(=O)\C=C\C2=CC=C(O)C=C2)C=C1	3512.0	Standard non polar	33892256
N1,N10-Dicoumaroylspermidine	OC1=CC=C(\C=C\C(=O)NCCCCNCCCNC(=O)\C=C\C2=CC=C(O)C=C2)C=C1	4908.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N1,N10-Dicoumaroylspermidine,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCNCCCNC(=O)/C=C/C2=CC=C(O)C=C2)C=C1	4585.3	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCNCCCCNC(=O)/C=C/C2=CC=C(O)C=C2)C=C1	4585.3	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,1TMS,isomer #3	C[Si](C)(C)N(CCCCNCCCNC(=O)/C=C/C1=CC=C(O)C=C1)C(=O)/C=C/C1=CC=C(O)C=C1	4581.2	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,1TMS,isomer #4	C[Si](C)(C)N(CCCCNC(=O)/C=C/C1=CC=C(O)C=C1)CCCNC(=O)/C=C/C1=CC=C(O)C=C1	4642.4	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,1TMS,isomer #5	C[Si](C)(C)N(CCCNCCCCNC(=O)/C=C/C1=CC=C(O)C=C1)C(=O)/C=C/C1=CC=C(O)C=C1	4579.2	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCNCCCNC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C=C1	4655.3	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,2TMS,isomer #10	C[Si](C)(C)N(CCCCNC(=O)/C=C/C1=CC=C(O)C=C1)CCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C	4677.8	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCNCCCNC(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C)C=C1	4603.2	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCN(CCCNC(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C)C=C1	4707.2	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCNCCCN(C(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C)C=C1	4605.1	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCNCCCCNC(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C)C=C1	4604.1	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCN(CCCCNC(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C)C=C1	4707.1	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCNCCCCN(C(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C)C=C1	4604.3	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,2TMS,isomer #8	C[Si](C)(C)N(CCCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C)CCCNC(=O)/C=C/C1=CC=C(O)C=C1	4679.9	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,2TMS,isomer #9	C[Si](C)(C)N(CCCCNCCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C)C(=O)/C=C/C1=CC=C(O)C=C1	4563.3	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCNCCCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)C=C1	4617.8	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCNCCCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)C=C1	4409.6	Standard non polar	33892256
N1,N10-Dicoumaroylspermidine,3TMS,isomer #10	C[Si](C)(C)N(CCCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C)CCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C	4652.2	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,3TMS,isomer #10	C[Si](C)(C)N(CCCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C)CCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C	4376.6	Standard non polar	33892256
N1,N10-Dicoumaroylspermidine,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCN(CCCNC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)C=C1	4719.4	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCN(CCCNC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)C=C1	4670.1	Standard non polar	33892256
N1,N10-Dicoumaroylspermidine,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCNCCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)C=C1	4621.7	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCNCCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)C=C1	4409.9	Standard non polar	33892256
N1,N10-Dicoumaroylspermidine,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCN(CCCNC(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	4705.3	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCN(CCCNC(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	4507.0	Standard non polar	33892256
N1,N10-Dicoumaroylspermidine,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCNCCCN(C(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	4565.2	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCNCCCN(C(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	4260.1	Standard non polar	33892256
N1,N10-Dicoumaroylspermidine,3TMS,isomer #6	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCN(CCCN(C(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	4694.7	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,3TMS,isomer #6	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCN(CCCN(C(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	4513.0	Standard non polar	33892256
N1,N10-Dicoumaroylspermidine,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCN(CCCCNC(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	4695.3	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCN(CCCCNC(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	4512.6	Standard non polar	33892256
N1,N10-Dicoumaroylspermidine,3TMS,isomer #8	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCNCCCCN(C(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	4565.2	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,3TMS,isomer #8	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCNCCCCN(C(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	4260.1	Standard non polar	33892256
N1,N10-Dicoumaroylspermidine,3TMS,isomer #9	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCN(CCCCN(C(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	4704.7	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,3TMS,isomer #9	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCN(CCCCN(C(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	4507.5	Standard non polar	33892256
N1,N10-Dicoumaroylspermidine,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCNCCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	4574.0	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCNCCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	4065.8	Standard non polar	33892256
N1,N10-Dicoumaroylspermidine,4TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCN(CCCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	4713.4	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,4TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCN(CCCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	4323.0	Standard non polar	33892256
N1,N10-Dicoumaroylspermidine,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCN(CCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	4699.4	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCN(CCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	4327.2	Standard non polar	33892256
N1,N10-Dicoumaroylspermidine,4TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCN(CCCN(C(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	4623.9	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,4TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCN(CCCN(C(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	4193.3	Standard non polar	33892256
N1,N10-Dicoumaroylspermidine,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCN(CCCCN(C(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	4623.9	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCN(CCCCN(C(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	4193.3	Standard non polar	33892256
N1,N10-Dicoumaroylspermidine,5TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCN(CCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	4630.9	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,5TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCN(CCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	3986.2	Standard non polar	33892256
N1,N10-Dicoumaroylspermidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCNCCCNC(=O)/C=C/C2=CC=C(O)C=C2)C=C1	4843.4	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCNCCCCNC(=O)/C=C/C2=CC=C(O)C=C2)C=C1	4843.3	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCCCNCCCNC(=O)/C=C/C1=CC=C(O)C=C1)C(=O)/C=C/C1=CC=C(O)C=C1	4822.5	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCCCNC(=O)/C=C/C1=CC=C(O)C=C1)CCCNC(=O)/C=C/C1=CC=C(O)C=C1	4889.5	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCCNCCCCNC(=O)/C=C/C1=CC=C(O)C=C1)C(=O)/C=C/C1=CC=C(O)C=C1	4819.5	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCNCCCNC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C=C1	5225.1	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CCCCNC(=O)/C=C/C1=CC=C(O)C=C1)CCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	5168.5	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCNCCCNC(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)C=C1	5133.3	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCN(CCCNC(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)C=C1	5229.0	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCNCCCN(C(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)C=C1	5134.9	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCNCCCCNC(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)C=C1	5133.3	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCN(CCCCNC(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)C=C1	5229.0	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCNCCCCN(C(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)C=C1	5134.6	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(CCCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)CCCNC(=O)/C=C/C1=CC=C(O)C=C1	5169.2	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(CCCCNCCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)C(=O)/C=C/C1=CC=C(O)C=C1	5041.7	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCNCCCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C=C1	5415.4	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCNCCCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C=C1	4882.9	Standard non polar	33892256
N1,N10-Dicoumaroylspermidine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CCCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)CCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	5285.4	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CCCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)CCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	4816.2	Standard non polar	33892256
N1,N10-Dicoumaroylspermidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCN(CCCNC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C=C1	5503.7	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCN(CCCNC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C=C1	5252.1	Standard non polar	33892256
N1,N10-Dicoumaroylspermidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCNCCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C=C1	5412.2	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCNCCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C=C1	4881.5	Standard non polar	33892256
N1,N10-Dicoumaroylspermidine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCN(CCCNC(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5402.0	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCN(CCCNC(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4987.3	Standard non polar	33892256
N1,N10-Dicoumaroylspermidine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCNCCCN(C(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5296.3	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCNCCCN(C(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4648.2	Standard non polar	33892256
N1,N10-Dicoumaroylspermidine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCN(CCCN(C(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5407.1	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCN(CCCN(C(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4999.0	Standard non polar	33892256
N1,N10-Dicoumaroylspermidine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCN(CCCCNC(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5407.3	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCN(CCCCNC(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4992.9	Standard non polar	33892256
N1,N10-Dicoumaroylspermidine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCNCCCCN(C(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5296.3	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCNCCCCN(C(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4648.2	Standard non polar	33892256
N1,N10-Dicoumaroylspermidine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCN(CCCCN(C(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5401.3	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCN(CCCCN(C(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4993.5	Standard non polar	33892256
N1,N10-Dicoumaroylspermidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCNCCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5515.2	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCNCCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4545.9	Standard non polar	33892256
N1,N10-Dicoumaroylspermidine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCN(CCCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5625.8	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCN(CCCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4915.2	Standard non polar	33892256
N1,N10-Dicoumaroylspermidine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCN(CCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5622.4	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCCCN(CCCN(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4920.4	Standard non polar	33892256
N1,N10-Dicoumaroylspermidine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCN(CCCN(C(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5485.8	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCCN(CCCN(C(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4678.9	Standard non polar	33892256
N1,N10-Dicoumaroylspermidine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCN(CCCCN(C(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5485.7	Semi standard non polar	33892256
N1,N10-Dicoumaroylspermidine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCCN(CCCCN(C(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4678.9	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-Dicoumaroylspermidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0032-1590000000-201c37513f77e226f896	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N1,N10-Dicoumaroylspermidine GC-MS (2 TMS) - 70eV, Positive	splash10-014i-1095020000-a512a129bbe75c9d193e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N1,N10-Dicoumaroylspermidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N1,N10-Dicoumaroylspermidine 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-Dicoumaroylspermidine 10V, Positive-QTOF	splash10-0006-0390200000-9f0bf80dda451e34f619	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N10-Dicoumaroylspermidine 20V, Positive-QTOF	splash10-0006-1950000000-e0b44962fc992abfca57	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N10-Dicoumaroylspermidine 40V, Positive-QTOF	splash10-00mo-1910000000-649b9554923c9c10876a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N10-Dicoumaroylspermidine 10V, Negative-QTOF	splash10-000i-0220900000-ebeb687c5bf4bbc1c928	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N10-Dicoumaroylspermidine 20V, Negative-QTOF	splash10-03y3-0972600000-52effd9af6e056b072f2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N10-Dicoumaroylspermidine 40V, Negative-QTOF	splash10-03dl-4910000000-427c194ceaa38117031f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N10-Dicoumaroylspermidine 10V, Negative-QTOF	splash10-000i-0000900000-fb2841c69e6bd2782c2e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N10-Dicoumaroylspermidine 20V, Negative-QTOF	splash10-014r-1924700000-74db950d88d621194fb1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N10-Dicoumaroylspermidine 40V, Negative-QTOF	splash10-014i-1910000000-d4616873c9c01d97bf58	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N10-Dicoumaroylspermidine 10V, Positive-QTOF	splash10-000i-0000900000-0b5ca308fb9aabd6c68b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N10-Dicoumaroylspermidine 20V, Positive-QTOF	splash10-002r-0372900000-02001d0d449dcc5a8155	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N10-Dicoumaroylspermidine 40V, Positive-QTOF	splash10-014i-1900000000-e05bc3d237bf828d6531	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011511

KNApSAcK ID

C00054013

Chemspider ID

27471687

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15270795

PDB ID

Not Available

ChEBI ID

85530

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-Dicoumaroylspermidine (HMDB0033469)

MOL for HMDB0033469 (N1,N10-Dicoumaroylspermidine)

3D MOL for HMDB0033469 (N1,N10-Dicoumaroylspermidine)

3D SDF for HMDB0033469 (N1,N10-Dicoumaroylspermidine)

3D-SDF for HMDB0033469 (N1,N10-Dicoumaroylspermidine)

PDB for HMDB0033469 (N1,N10-Dicoumaroylspermidine)

3D PDB for HMDB0033469 (N1,N10-Dicoumaroylspermidine)

SMILES for HMDB0033469 (N1,N10-Dicoumaroylspermidine)

INCHI for HMDB0033469 (N1,N10-Dicoumaroylspermidine)

Structure for HMDB0033469 (N1,N10-Dicoumaroylspermidine)

3D Structure for HMDB0033469 (N1,N10-Dicoumaroylspermidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra