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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:11:50 UTC

Update Date

2022-03-07 02:53:43 UTC

HMDB ID

HMDB0033464

Secondary Accession Numbers

HMDB33464

Metabolite Identification

Common Name

Sinapoylputrescine

Description

Sinapoylputrescine 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. Sinapoylputrescine has been detected, but not quantified in, fruits. This could make sinapoylputrescine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Sinapoylputrescine.

Structure

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

HMDB0033464
     RDKit          3D
Sinapoylputrescine
 43 43  0  0  0  0  0  0  0  0999 V2000
   -5.5813    2.9838   -1.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5407    1.9892   -0.5397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3878    1.1939   -0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3322    1.3679   -1.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1567    0.5815   -1.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799    0.7476   -2.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014    0.7144   -2.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886    0.5237   -0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2999    0.4232    0.2964 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2369    0.4349   -0.9588 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340    0.2428    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978    0.1750   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3390   -0.0275    1.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9958   -1.3133    1.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2033   -2.4671    1.0241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789   -0.3642   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2645   -0.5454    0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2163   -1.5256    1.6270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152   -2.3647    1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3857    0.2377    0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4748    0.0683    1.4084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4513    3.6541   -1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6374    3.5973   -1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6476    2.5390   -2.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3411    2.1205   -2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5743    0.9294   -3.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442    0.8475   -3.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695    0.5129   -1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -0.6505    0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746    1.1393    0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6604   -0.6410   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7976    1.1349   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4109   -0.0099    0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1595    0.8199    1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9621   -1.2983    2.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7177   -1.3765    2.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690   -2.2576    0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6598   -3.2274    1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698   -1.0827   -0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4122   -3.1935    2.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3383   -1.7892    2.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -2.8125    0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2995    0.6287    1.3509 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
  5 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
 20  3  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  6 26  1  0
  7 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 21 43  1  0
M  END


  Mrv0541 02241211262D          

 21 21  0  0  0  0            999 V2000
   -0.0004    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563    2.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772    1.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159    0.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159    0.0406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159   -1.6824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159   -2.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4772    1.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7384    0.8615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7384   -0.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817   -0.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025    0.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772   -0.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951   -1.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563   -1.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817   -1.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7384   -1.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4772   -1.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4772   -0.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159    0.0406    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033464

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N2O4/c1-20-12-9-11(10-13(21-2)15(12)19)5-6-14(18)17-8-4-3-7-16/h5-6,9-10,19H,3-4,7-8,16H2,1-2H3,(H,17,18)/b6-5-

> <INCHI_KEY>
ZYERUQAOCQZPJW-WAYWQWQTSA-N

> <FORMULA>
C15H22N2O4

> <MOLECULAR_WEIGHT>
294.3462

> <EXACT_MASS>
294.157957202

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
32.44256963677573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-N-(4-aminobutyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
-0.11846795402318908

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.706235694109104

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.210889657369318

> <JCHEM_PKA_STRONGEST_BASIC>
10.002442023684862

> <JCHEM_POLAR_SURFACE_AREA>
93.81000000000002

> <JCHEM_REFRACTIVITY>
82.1459

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-N-(4-aminobutyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033464
     RDKit          3D
Sinapoylputrescine
 43 43  0  0  0  0  0  0  0  0999 V2000
   -5.5813    2.9838   -1.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5407    1.9892   -0.5397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3878    1.1939   -0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3322    1.3679   -1.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1567    0.5815   -1.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799    0.7476   -2.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014    0.7144   -2.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886    0.5237   -0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2999    0.4232    0.2964 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2369    0.4349   -0.9588 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340    0.2428    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978    0.1750   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3390   -0.0275    1.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9958   -1.3133    1.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2033   -2.4671    1.0241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789   -0.3642   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2645   -0.5454    0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2163   -1.5256    1.6270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152   -2.3647    1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3857    0.2377    0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4748    0.0683    1.4084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4513    3.6541   -1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6374    3.5973   -1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6476    2.5390   -2.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3411    2.1205   -2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5743    0.9294   -3.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442    0.8475   -3.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695    0.5129   -1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -0.6505    0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746    1.1393    0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6604   -0.6410   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7976    1.1349   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4109   -0.0099    0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1595    0.8199    1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9621   -1.2983    2.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7177   -1.3765    2.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690   -2.2576    0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6598   -3.2274    1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698   -1.0827   -0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4122   -3.1935    2.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3383   -1.7892    2.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -2.8125    0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2995    0.6287    1.3509 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
  5 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
 20  3  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  6 26  1  0
  7 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 21 43  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0      -0.001   3.906   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.225   4.673   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.604   3.906   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.757   2.374   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.136   1.608   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       4.136   0.076   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0      -4.136  -3.140   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.136  -4.673   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.757   2.374   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.378   1.608   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.378  -0.077   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.153  -0.842   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.685   0.382   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.757  -0.689   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.604  -2.221   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.225  -2.987   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.153  -2.374   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.378  -3.140   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.757  -2.374   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.757  -0.842   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.136   0.076   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5   14                                                       
CONECT    7    8   19                                                       
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   17                                                       
CONECT   13   14                                                            
CONECT   14    6   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19    7   18   20                                                  
CONECT   20   11   19   21                                                  
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0033464
HETATM    1  C1  UNL     1      -5.581   2.984  -1.542  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.541   1.989  -0.540  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.388   1.194  -0.444  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.332   1.368  -1.289  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.157   0.581  -1.217  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.180   0.748  -2.239  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.101   0.714  -2.100  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.789   0.524  -0.860  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.300   0.423   0.296  1.00  0.00           O  
HETATM   10  N1  UNL     1       2.237   0.435  -0.959  1.00  0.00           N  
HETATM   11  C8  UNL     1       3.034   0.243   0.214  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.498   0.175  -0.094  1.00  0.00           C  
HETATM   13  C10 UNL     1       5.339  -0.027   1.143  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.996  -1.313   1.871  1.00  0.00           C  
HETATM   15  N2  UNL     1       5.203  -2.467   1.024  1.00  0.00           N  
HETATM   16  C12 UNL     1      -2.179  -0.364  -0.231  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.265  -0.545   0.644  1.00  0.00           C  
HETATM   18  O3  UNL     1      -3.216  -1.526   1.627  1.00  0.00           O  
HETATM   19  C14 UNL     1      -2.115  -2.365   1.799  1.00  0.00           C  
HETATM   20  C15 UNL     1      -4.386   0.238   0.544  1.00  0.00           C  
HETATM   21  O4  UNL     1      -5.475   0.068   1.408  1.00  0.00           O  
HETATM   22  H1  UNL     1      -6.451   3.654  -1.432  1.00  0.00           H  
HETATM   23  H2  UNL     1      -4.637   3.597  -1.520  1.00  0.00           H  
HETATM   24  H3  UNL     1      -5.648   2.539  -2.560  1.00  0.00           H  
HETATM   25  H4  UNL     1      -3.341   2.120  -2.062  1.00  0.00           H  
HETATM   26  H5  UNL     1      -1.574   0.929  -3.292  1.00  0.00           H  
HETATM   27  H6  UNL     1       0.744   0.848  -3.031  1.00  0.00           H  
HETATM   28  H7  UNL     1       2.670   0.513  -1.884  1.00  0.00           H  
HETATM   29  H8  UNL     1       2.679  -0.651   0.775  1.00  0.00           H  
HETATM   30  H9  UNL     1       2.875   1.139   0.868  1.00  0.00           H  
HETATM   31  H10 UNL     1       4.660  -0.641  -0.827  1.00  0.00           H  
HETATM   32  H11 UNL     1       4.798   1.135  -0.539  1.00  0.00           H  
HETATM   33  H12 UNL     1       6.411  -0.010   0.869  1.00  0.00           H  
HETATM   34  H13 UNL     1       5.159   0.820   1.833  1.00  0.00           H  
HETATM   35  H14 UNL     1       3.962  -1.298   2.264  1.00  0.00           H  
HETATM   36  H15 UNL     1       5.718  -1.377   2.725  1.00  0.00           H  
HETATM   37  H16 UNL     1       5.769  -2.258   0.177  1.00  0.00           H  
HETATM   38  H17 UNL     1       5.660  -3.227   1.593  1.00  0.00           H  
HETATM   39  H18 UNL     1      -1.370  -1.083  -0.136  1.00  0.00           H  
HETATM   40  H19 UNL     1      -2.412  -3.194   2.502  1.00  0.00           H  
HETATM   41  H20 UNL     1      -1.338  -1.789   2.383  1.00  0.00           H  
HETATM   42  H21 UNL     1      -1.716  -2.812   0.889  1.00  0.00           H  
HETATM   43  H22 UNL     1      -6.299   0.629   1.351  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3
CONECT    3    4    4   20
CONECT    4    5   25
CONECT    5    6   16   16
CONECT    6    7    7   26
CONECT    7    8   27
CONECT    8    9    9   10
CONECT   10   11   28
CONECT   11   12   29   30
CONECT   12   13   31   32
CONECT   13   14   33   34
CONECT   14   15   35   36
CONECT   15   37   38
CONECT   16   17   39
CONECT   17   18   20   20
CONECT   18   19
CONECT   19   40   41   42
CONECT   20   21
CONECT   21   43
END

HMDB0033464
     RDKit          3D
Sinapoylputrescine
 43 43  0  0  0  0  0  0  0  0999 V2000
   -5.5813    2.9838   -1.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5407    1.9892   -0.5397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3878    1.1939   -0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3322    1.3679   -1.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1567    0.5815   -1.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799    0.7476   -2.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014    0.7144   -2.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886    0.5237   -0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2999    0.4232    0.2964 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2369    0.4349   -0.9588 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340    0.2428    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978    0.1750   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3390   -0.0275    1.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9958   -1.3133    1.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2033   -2.4671    1.0241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789   -0.3642   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2645   -0.5454    0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2163   -1.5256    1.6270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152   -2.3647    1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3857    0.2377    0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4748    0.0683    1.4084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4513    3.6541   -1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6374    3.5973   -1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6476    2.5390   -2.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3411    2.1205   -2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5743    0.9294   -3.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442    0.8475   -3.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695    0.5129   -1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -0.6505    0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746    1.1393    0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6604   -0.6410   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7976    1.1349   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4109   -0.0099    0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1595    0.8199    1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9621   -1.2983    2.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7177   -1.3765    2.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690   -2.2576    0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6598   -3.2274    1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698   -1.0827   -0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4122   -3.1935    2.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3383   -1.7892    2.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -2.8125    0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2995    0.6287    1.3509 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
  5 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
 20  3  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  6 26  1  0
  7 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 21 43  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-(3,4-Dihydroxy-5-methoxycinnamoyl)-1,4-butanediamine	HMDB
(2Z)-N-(4-Aminobutyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enimidate	Generator

Chemical Formula

C₁₅H₂₂N₂O₄

Average Molecular Weight

294.3462

Monoisotopic Molecular Weight

294.157957202

IUPAC Name

(2Z)-N-(4-aminobutyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide

Traditional Name

(2Z)-N-(4-aminobutyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide

CAS Registry Number

70185-57-8

SMILES

COC1=CC(\C=C/C(=O)NCCCCN)=CC(OC)=C1O

InChI Identifier

InChI=1S/C15H22N2O4/c1-20-12-9-11(10-13(21-2)15(12)19)5-6-14(18)17-8-4-3-7-16/h5-6,9-10,19H,3-4,7-8,16H2,1-2H3,(H,17,18)/b6-5-

InChI Key

ZYERUQAOCQZPJW-WAYWQWQTSA-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
M-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Ether
Carboxylic acid derivative
Primary aliphatic amine
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Amine
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033464)
Cytoplasm (HMDB: HMDB0033464)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033464)

Source

Exogenous

Exogenous (HMDB: HMDB0033464)

Food

Food (HMDB: HMDB0033464)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0033464)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033464)

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	0.26 g/L	ALOGPS
logP	0.95	ALOGPS
logP	-0.12	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	9.21	ChemAxon
pKa (Strongest Basic)	10	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	93.81 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	82.15 m³·mol⁻¹	ChemAxon
Polarizability	32.44 Å³	ChemAxon
Number of Rings	1	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]+	169.383	30932474
DeepCCS	[M-H]-	167.025	30932474
DeepCCS	[M-2H]-	200.086	30932474
DeepCCS	[M+Na]+	175.476	30932474
AllCCS	[M+H]+	169.8	32859911
AllCCS	[M+H-H2O]+	166.7	32859911
AllCCS	[M+NH4]+	172.7	32859911
AllCCS	[M+Na]+	173.6	32859911
AllCCS	[M-H]-	171.5	32859911
AllCCS	[M+Na-2H]-	172.0	32859911
AllCCS	[M+HCOO]-	172.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.11 minutes	32390414
Predicted by Siyang on May 30, 2022	9.8347 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.35 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	148.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	905.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	200.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	129.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	164.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	58.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	262.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	297.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	684.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	710.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	189.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	737.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	185.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	227.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	649.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	484.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	109.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sinapoylputrescine	COC1=CC(\C=C/C(=O)NCCCCN)=CC(OC)=C1O	4300.8	Standard polar	33892256
Sinapoylputrescine	COC1=CC(\C=C/C(=O)NCCCCN)=CC(OC)=C1O	2710.3	Standard non polar	33892256
Sinapoylputrescine	COC1=CC(\C=C/C(=O)NCCCCN)=CC(OC)=C1O	3036.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sinapoylputrescine,1TMS,isomer #1	COC1=CC(/C=C\C(=O)NCCCCN)=CC(OC)=C1O[Si](C)(C)C	2905.2	Semi standard non polar	33892256
Sinapoylputrescine,1TMS,isomer #2	COC1=CC(/C=C\C(=O)NCCCCN[Si](C)(C)C)=CC(OC)=C1O	3004.5	Semi standard non polar	33892256
Sinapoylputrescine,1TMS,isomer #3	COC1=CC(/C=C\C(=O)N(CCCCN)[Si](C)(C)C)=CC(OC)=C1O	2827.4	Semi standard non polar	33892256
Sinapoylputrescine,2TMS,isomer #1	COC1=CC(/C=C\C(=O)NCCCCN[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3016.2	Semi standard non polar	33892256
Sinapoylputrescine,2TMS,isomer #1	COC1=CC(/C=C\C(=O)NCCCCN[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3117.8	Standard non polar	33892256
Sinapoylputrescine,2TMS,isomer #2	COC1=CC(/C=C\C(=O)N(CCCCN)[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	2822.8	Semi standard non polar	33892256
Sinapoylputrescine,2TMS,isomer #2	COC1=CC(/C=C\C(=O)N(CCCCN)[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	2846.5	Standard non polar	33892256
Sinapoylputrescine,2TMS,isomer #3	COC1=CC(/C=C\C(=O)N(CCCCN[Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1O	2936.4	Semi standard non polar	33892256
Sinapoylputrescine,2TMS,isomer #3	COC1=CC(/C=C\C(=O)N(CCCCN[Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1O	3041.5	Standard non polar	33892256
Sinapoylputrescine,2TMS,isomer #4	COC1=CC(/C=C\C(=O)NCCCCN([Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1O	3129.8	Semi standard non polar	33892256
Sinapoylputrescine,2TMS,isomer #4	COC1=CC(/C=C\C(=O)NCCCCN([Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1O	3165.4	Standard non polar	33892256
Sinapoylputrescine,3TMS,isomer #1	COC1=CC(/C=C\C(=O)N(CCCCN[Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	2929.0	Semi standard non polar	33892256
Sinapoylputrescine,3TMS,isomer #1	COC1=CC(/C=C\C(=O)N(CCCCN[Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	2965.7	Standard non polar	33892256
Sinapoylputrescine,3TMS,isomer #2	COC1=CC(/C=C\C(=O)NCCCCN([Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3123.4	Semi standard non polar	33892256
Sinapoylputrescine,3TMS,isomer #2	COC1=CC(/C=C\C(=O)NCCCCN([Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3136.7	Standard non polar	33892256
Sinapoylputrescine,3TMS,isomer #3	COC1=CC(/C=C\C(=O)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1O	3057.9	Semi standard non polar	33892256
Sinapoylputrescine,3TMS,isomer #3	COC1=CC(/C=C\C(=O)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1O	3114.9	Standard non polar	33892256
Sinapoylputrescine,4TMS,isomer #1	COC1=CC(/C=C\C(=O)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3088.1	Semi standard non polar	33892256
Sinapoylputrescine,4TMS,isomer #1	COC1=CC(/C=C\C(=O)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	2986.9	Standard non polar	33892256
Sinapoylputrescine,1TBDMS,isomer #1	COC1=CC(/C=C\C(=O)NCCCCN)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	3174.2	Semi standard non polar	33892256
Sinapoylputrescine,1TBDMS,isomer #2	COC1=CC(/C=C\C(=O)NCCCCN[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	3282.0	Semi standard non polar	33892256
Sinapoylputrescine,1TBDMS,isomer #3	COC1=CC(/C=C\C(=O)N(CCCCN)[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	3081.4	Semi standard non polar	33892256
Sinapoylputrescine,2TBDMS,isomer #1	COC1=CC(/C=C\C(=O)NCCCCN[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	3517.7	Semi standard non polar	33892256
Sinapoylputrescine,2TBDMS,isomer #1	COC1=CC(/C=C\C(=O)NCCCCN[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	3453.2	Standard non polar	33892256
Sinapoylputrescine,2TBDMS,isomer #2	COC1=CC(/C=C\C(=O)N(CCCCN)[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	3330.2	Semi standard non polar	33892256
Sinapoylputrescine,2TBDMS,isomer #2	COC1=CC(/C=C\C(=O)N(CCCCN)[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	3197.9	Standard non polar	33892256
Sinapoylputrescine,2TBDMS,isomer #3	COC1=CC(/C=C\C(=O)N(CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	3412.8	Semi standard non polar	33892256
Sinapoylputrescine,2TBDMS,isomer #3	COC1=CC(/C=C\C(=O)N(CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	3375.1	Standard non polar	33892256
Sinapoylputrescine,2TBDMS,isomer #4	COC1=CC(/C=C\C(=O)NCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	3624.1	Semi standard non polar	33892256
Sinapoylputrescine,2TBDMS,isomer #4	COC1=CC(/C=C\C(=O)NCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	3549.0	Standard non polar	33892256
Sinapoylputrescine,3TBDMS,isomer #1	COC1=CC(/C=C\C(=O)N(CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	3619.3	Semi standard non polar	33892256
Sinapoylputrescine,3TBDMS,isomer #1	COC1=CC(/C=C\C(=O)N(CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	3444.3	Standard non polar	33892256
Sinapoylputrescine,3TBDMS,isomer #2	COC1=CC(/C=C\C(=O)NCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	3840.4	Semi standard non polar	33892256
Sinapoylputrescine,3TBDMS,isomer #2	COC1=CC(/C=C\C(=O)NCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	3668.5	Standard non polar	33892256
Sinapoylputrescine,3TBDMS,isomer #3	COC1=CC(/C=C\C(=O)N(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	3730.6	Semi standard non polar	33892256
Sinapoylputrescine,3TBDMS,isomer #3	COC1=CC(/C=C\C(=O)N(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	3627.8	Standard non polar	33892256
Sinapoylputrescine,4TBDMS,isomer #1	COC1=CC(/C=C\C(=O)N(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	3951.9	Semi standard non polar	33892256
Sinapoylputrescine,4TBDMS,isomer #1	COC1=CC(/C=C\C(=O)N(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	3633.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sinapoylputrescine GC-MS (Non-derivatized) - 70eV, Positive	splash10-003r-9270000000-785fdb3020688b52983d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sinapoylputrescine GC-MS (1 TMS) - 70eV, Positive	splash10-0f89-9035000000-1811846622df982fe3b2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sinapoylputrescine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sinapoylputrescine 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 - Sinapoylputrescine 10V, Positive-QTOF	splash10-002r-9170000000-c51791f12e683d6e2172	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinapoylputrescine 20V, Positive-QTOF	splash10-0079-9010000000-33ee858623a4f86f54b0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinapoylputrescine 40V, Positive-QTOF	splash10-05fr-9100000000-61149faced95811048f1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinapoylputrescine 10V, Negative-QTOF	splash10-0006-0090000000-dbafe5f2b643aa3716b3	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinapoylputrescine 20V, Negative-QTOF	splash10-054x-2190000000-ba668489caeb2396c267	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinapoylputrescine 40V, Negative-QTOF	splash10-052f-9540000000-c2ecd5ae4e1e9ce2ba71	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinapoylputrescine 10V, Negative-QTOF	splash10-0006-0090000000-2c3be4489e0ec5e83ff9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinapoylputrescine 20V, Negative-QTOF	splash10-03dl-1970000000-f0b6f348003d855950fb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinapoylputrescine 40V, Negative-QTOF	splash10-056r-1970000000-e783dcc377f20c8c4e7a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinapoylputrescine 10V, Positive-QTOF	splash10-0002-0090000000-9dea33378dec83e4d0cc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinapoylputrescine 20V, Positive-QTOF	splash10-056r-1290000000-3020b50c13c09bfd2425	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinapoylputrescine 40V, Positive-QTOF	splash10-0100-7930000000-fa5c137273bbfba35341	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011506

KNApSAcK ID

C00058180

Chemspider ID

30777005

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751429

PDB ID

Not Available

ChEBI ID

174111

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 Sinapoylputrescine (HMDB0033464)

MOL for HMDB0033464 (Sinapoylputrescine)

3D MOL for HMDB0033464 (Sinapoylputrescine)

3D SDF for HMDB0033464 (Sinapoylputrescine)

3D-SDF for HMDB0033464 (Sinapoylputrescine)

PDB for HMDB0033464 (Sinapoylputrescine)

3D PDB for HMDB0033464 (Sinapoylputrescine)

SMILES for HMDB0033464 (Sinapoylputrescine)

INCHI for HMDB0033464 (Sinapoylputrescine)

Structure for HMDB0033464 (Sinapoylputrescine)

3D Structure for HMDB0033464 (Sinapoylputrescine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra