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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:11:47 UTC

Update Date

2022-03-07 02:53:43 UTC

HMDB ID

HMDB0033463

Secondary Accession Numbers

HMDB33463

Metabolite Identification

Common Name

Subaphylline

Description

Subaphylline 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. Subaphylline is found, on average, in the highest concentration within sweet oranges (Citrus sinensis). Subaphylline has also been detected, but not quantified in, several different foods, such as fruits, avocados (Persea americana), corns (Zea mays), potatos (Solanum tuberosum), and mandarin orange (clementine, tangerine). This could make subaphylline a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Subaphylline.

Structure

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

HMDB0033463
     RDKit          3D
Subaphylline
 39 39  0  0  0  0  0  0  0  0999 V2000
   -6.4405    0.4782    0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7991    0.4633   -0.5950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4839    0.0507   -0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7752   -0.3611    0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4306   -0.8037    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8667   -1.3372    1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6485   -1.2152    1.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3797   -0.4961    1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2793    0.1680    0.1993 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7013   -0.5338    1.7940 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109    0.1488    1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1513   -0.2901   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3287    0.4648   -0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5820    0.2904    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6247    1.0761   -0.5838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9044   -0.7817   -1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6257   -0.3569   -2.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9259    0.0643   -2.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6360    0.4855   -3.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8283    1.1210    1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4128    0.9689    0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4716   -0.5164    1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2085   -0.3768    1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5579   -1.9421    2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160   -1.7448    2.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232   -1.0872    2.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380    1.2621    1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676    0.0401    1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3141   -0.1384   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4676   -1.3684   -0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1206    1.5486   -0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5266    0.0832   -1.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4668    0.6139    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8964   -0.7748    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5381    0.5309   -0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3937    1.1804   -1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9115   -1.1733   -1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1608   -0.3559   -3.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2069    0.4883   -4.0653 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  2  0
 18 19  1  0
 18  3  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  6 24  1  0
  7 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 19 39  1  0
M  END


  Mrv0541 02241219132D          

 19 19  0  0  0  0            999 V2000
    0.0004    2.0929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563    2.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773    1.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2161    0.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2161    0.0406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2161    0.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4773   -0.4511    0.0000 C   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
   -0.0817   -1.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7384   -1.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4773   -1.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2161   -1.6825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2161   -2.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563   -1.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773   -0.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9026    0.2049    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 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033463

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(\C=C/C(=O)NCCCCN)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4-7,10,17H,2-3,8-9,15H2,1H3,(H,16,18)/b7-5-

> <INCHI_KEY>
SFUVCMKSYKHYLD-ALCCZGGFSA-N

> <FORMULA>
C14H20N2O3

> <MOLECULAR_WEIGHT>
264.3202

> <EXACT_MASS>
264.147392516

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.91081569865409

> <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-methoxyphenyl)prop-2-enamide

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
0.3113241993134673

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.933109387168052

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.595294353133518

> <JCHEM_PKA_STRONGEST_BASIC>
10.197490271468649

> <JCHEM_POLAR_SURFACE_AREA>
84.58000000000001

> <JCHEM_REFRACTIVITY>
75.6827

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-N-(4-aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033463
     RDKit          3D
Subaphylline
 39 39  0  0  0  0  0  0  0  0999 V2000
   -6.4405    0.4782    0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7991    0.4633   -0.5950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4839    0.0507   -0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7752   -0.3611    0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4306   -0.8037    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8667   -1.3372    1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6485   -1.2152    1.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3797   -0.4961    1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2793    0.1680    0.1993 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7013   -0.5338    1.7940 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109    0.1488    1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1513   -0.2901   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3287    0.4648   -0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5820    0.2904    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6247    1.0761   -0.5838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9044   -0.7817   -1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6257   -0.3569   -2.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9259    0.0643   -2.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6360    0.4855   -3.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8283    1.1210    1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4128    0.9689    0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4716   -0.5164    1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2085   -0.3768    1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5579   -1.9421    2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160   -1.7448    2.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232   -1.0872    2.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380    1.2621    1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676    0.0401    1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3141   -0.1384   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4676   -1.3684   -0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1206    1.5486   -0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5266    0.0832   -1.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4668    0.6139    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8964   -0.7748    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5381    0.5309   -0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3937    1.1804   -1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9115   -1.1733   -1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1608   -0.3559   -3.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2069    0.4883   -4.0653 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  2  0
 18 19  1  0
 18  3  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  6 24  1  0
  7 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 19 39  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   3.907   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   3.907   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.758   2.374   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.137   1.608   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       4.137   0.076   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0      -4.137   0.076   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.758  -0.842   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.378  -0.077   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.153  -0.842   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.153  -2.374   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.378  -3.141   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.758  -2.374   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.137  -3.141   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.137  -4.673   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       2.604  -2.221   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.758  -0.689   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.685   0.382   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   18                                                       
CONECT    7    8                                                            
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13    8   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   11   17                                                       
CONECT   17   16   18                                                       
CONECT   18    6   17   19                                                  
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0033463
HETATM    1  C1  UNL     1      -6.441   0.478   0.652  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.799   0.463  -0.595  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.484   0.051  -0.773  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.775  -0.361   0.311  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.431  -0.804   0.259  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.867  -1.337   1.463  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.648  -1.215   1.879  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.380  -0.496   1.220  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.279   0.168   0.199  1.00  0.00           O  
HETATM   10  N1  UNL     1       1.701  -0.534   1.794  1.00  0.00           N  
HETATM   11  C8  UNL     1       2.811   0.149   1.218  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.151  -0.290  -0.187  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.329   0.465  -0.736  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.582   0.290   0.070  1.00  0.00           C  
HETATM   15  N2  UNL     1       6.625   1.076  -0.584  1.00  0.00           N  
HETATM   16  C12 UNL     1      -1.904  -0.782  -1.002  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.626  -0.357  -2.130  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.926   0.064  -2.023  1.00  0.00           C  
HETATM   19  O3  UNL     1      -4.636   0.485  -3.151  1.00  0.00           O  
HETATM   20  H1  UNL     1      -5.828   1.121   1.350  1.00  0.00           H  
HETATM   21  H2  UNL     1      -7.413   0.969   0.572  1.00  0.00           H  
HETATM   22  H3  UNL     1      -6.472  -0.516   1.140  1.00  0.00           H  
HETATM   23  H4  UNL     1      -4.209  -0.377   1.319  1.00  0.00           H  
HETATM   24  H5  UNL     1      -2.558  -1.942   2.147  1.00  0.00           H  
HETATM   25  H6  UNL     1      -0.416  -1.745   2.864  1.00  0.00           H  
HETATM   26  H7  UNL     1       1.823  -1.087   2.661  1.00  0.00           H  
HETATM   27  H8  UNL     1       2.638   1.262   1.147  1.00  0.00           H  
HETATM   28  H9  UNL     1       3.668   0.040   1.899  1.00  0.00           H  
HETATM   29  H10 UNL     1       2.314  -0.138  -0.880  1.00  0.00           H  
HETATM   30  H11 UNL     1       3.468  -1.368  -0.114  1.00  0.00           H  
HETATM   31  H12 UNL     1       4.121   1.549  -0.837  1.00  0.00           H  
HETATM   32  H13 UNL     1       4.527   0.083  -1.751  1.00  0.00           H  
HETATM   33  H14 UNL     1       5.467   0.614   1.128  1.00  0.00           H  
HETATM   34  H15 UNL     1       5.896  -0.775   0.010  1.00  0.00           H  
HETATM   35  H16 UNL     1       7.538   0.531  -0.559  1.00  0.00           H  
HETATM   36  H17 UNL     1       6.394   1.180  -1.596  1.00  0.00           H  
HETATM   37  H18 UNL     1      -0.912  -1.173  -1.211  1.00  0.00           H  
HETATM   38  H19 UNL     1      -2.161  -0.356  -3.109  1.00  0.00           H  
HETATM   39  H20 UNL     1      -4.207   0.488  -4.065  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3
CONECT    3    4    4   18
CONECT    4    5   23
CONECT    5    6   16   16
CONECT    6    7    7   24
CONECT    7    8   25
CONECT    8    9    9   10
CONECT   10   11   26
CONECT   11   12   27   28
CONECT   12   13   29   30
CONECT   13   14   31   32
CONECT   14   15   33   34
CONECT   15   35   36
CONECT   16   17   37
CONECT   17   18   18   38
CONECT   18   19
CONECT   19   39
END

HMDB0033463
     RDKit          3D
Subaphylline
 39 39  0  0  0  0  0  0  0  0999 V2000
   -6.4405    0.4782    0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7991    0.4633   -0.5950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4839    0.0507   -0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7752   -0.3611    0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4306   -0.8037    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8667   -1.3372    1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6485   -1.2152    1.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3797   -0.4961    1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2793    0.1680    0.1993 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7013   -0.5338    1.7940 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109    0.1488    1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1513   -0.2901   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3287    0.4648   -0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5820    0.2904    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6247    1.0761   -0.5838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9044   -0.7817   -1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6257   -0.3569   -2.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9259    0.0643   -2.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6360    0.4855   -3.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8283    1.1210    1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4128    0.9689    0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4716   -0.5164    1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2085   -0.3768    1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5579   -1.9421    2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160   -1.7448    2.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232   -1.0872    2.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380    1.2621    1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676    0.0401    1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3141   -0.1384   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4676   -1.3684   -0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1206    1.5486   -0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5266    0.0832   -1.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4668    0.6139    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8964   -0.7748    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5381    0.5309   -0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3937    1.1804   -1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9115   -1.1733   -1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1608   -0.3559   -3.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2069    0.4883   -4.0653 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  2  0
 18 19  1  0
 18  3  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  6 24  1  0
  7 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 19 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Oxy-3-methoxycinnamylputrescine	HMDB
Feruloylputrescine	HMDB
N-(4-Aminobutyl)-4-hydroxy-3-methoxy-cinnamamide	HMDB
N-(4-Aminobutyl)-4-hydroxy-3-methoxycinnamamide	HMDB
N-(4-Hydroxy-3-methoxycinnamoyl)-1,4-butanediamine	HMDB
N-Feruloylputrescine	HMDB
Subaphyllin	HMDB
trans-N-Feruloylputrescine	HMDB
(2Z)-N-(4-Aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidate	Generator

Chemical Formula

C₁₄H₂₀N₂O₃

Average Molecular Weight

264.3202

Monoisotopic Molecular Weight

264.147392516

IUPAC Name

(2Z)-N-(4-aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

Traditional Name

(2Z)-N-(4-aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

CAS Registry Number

501-13-3

SMILES

COC1=C(O)C=CC(\C=C/C(=O)NCCCCN)=C1

InChI Identifier

InChI=1S/C14H20N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4-7,10,17H,2-3,8-9,15H2,1H3,(H,16,18)/b7-5-

InChI Key

SFUVCMKSYKHYLD-ALCCZGGFSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acids and derivatives

Alternative Parents

Substituents

Cinnamic acid amide
Hydroxycinnamic acid or derivatives
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Ether
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: HMDB0033463)
Cytoplasm (HMDB: HMDB0033463)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033463)

Source

Exogenous

Food

Food (HMDB: HMDB0033463)

Vegetable

Fruit vegetable

Avocado (FooDB: FOOD00130)

Tuber

Potato (FooDB: FOOD00175)

Cereal and cereal product

Cereal

Corn (FooDB: FOOD00205)

Fruit

Citrus

Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)

Tropical fruit

Pineapple (FooDB: FOOD00012)

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0033463)
Poaceae (HMDB: HMDB0033463)

Process

Not Available

Role

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	171.5 - 172 °C	Not Available
Boiling Point	511.50 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	5647 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	0.620 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.29 g/L	ALOGPS
logP	0.9	ALOGPS
logP	0.31	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	9.6	ChemAxon
pKa (Strongest Basic)	10.2	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	84.58 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	75.68 m³·mol⁻¹	ChemAxon
Polarizability	28.91 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]+	167.475	30932474
DeepCCS	[M-H]-	165.117	30932474
DeepCCS	[M-2H]-	198.003	30932474
DeepCCS	[M+Na]+	173.569	30932474
AllCCS	[M+H]+	161.9	32859911
AllCCS	[M+H-H2O]+	158.6	32859911
AllCCS	[M+NH4]+	165.1	32859911
AllCCS	[M+Na]+	166.0	32859911
AllCCS	[M-H]-	164.9	32859911
AllCCS	[M+Na-2H]-	165.4	32859911
AllCCS	[M+HCOO]-	166.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Subaphylline	COC1=C(O)C=CC(\C=C/C(=O)NCCCCN)=C1	3927.0	Standard polar	33892256
Subaphylline	COC1=C(O)C=CC(\C=C/C(=O)NCCCCN)=C1	2552.1	Standard non polar	33892256
Subaphylline	COC1=C(O)C=CC(\C=C/C(=O)NCCCCN)=C1	2827.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Subaphylline,1TMS,isomer #1	COC1=CC(/C=C\C(=O)NCCCCN)=CC=C1O[Si](C)(C)C	2738.7	Semi standard non polar	33892256
Subaphylline,1TMS,isomer #2	COC1=CC(/C=C\C(=O)NCCCCN[Si](C)(C)C)=CC=C1O	2811.2	Semi standard non polar	33892256
Subaphylline,1TMS,isomer #3	COC1=CC(/C=C\C(=O)N(CCCCN)[Si](C)(C)C)=CC=C1O	2642.7	Semi standard non polar	33892256
Subaphylline,2TMS,isomer #1	COC1=CC(/C=C\C(=O)NCCCCN[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2876.9	Semi standard non polar	33892256
Subaphylline,2TMS,isomer #1	COC1=CC(/C=C\C(=O)NCCCCN[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3038.7	Standard non polar	33892256
Subaphylline,2TMS,isomer #2	COC1=CC(/C=C\C(=O)N(CCCCN)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2688.8	Semi standard non polar	33892256
Subaphylline,2TMS,isomer #2	COC1=CC(/C=C\C(=O)N(CCCCN)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2752.9	Standard non polar	33892256
Subaphylline,2TMS,isomer #3	COC1=CC(/C=C\C(=O)N(CCCCN[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	2763.5	Semi standard non polar	33892256
Subaphylline,2TMS,isomer #3	COC1=CC(/C=C\C(=O)N(CCCCN[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	2969.5	Standard non polar	33892256
Subaphylline,2TMS,isomer #4	COC1=CC(/C=C\C(=O)NCCCCN([Si](C)(C)C)[Si](C)(C)C)=CC=C1O	2972.2	Semi standard non polar	33892256
Subaphylline,2TMS,isomer #4	COC1=CC(/C=C\C(=O)NCCCCN([Si](C)(C)C)[Si](C)(C)C)=CC=C1O	3105.9	Standard non polar	33892256
Subaphylline,3TMS,isomer #1	COC1=CC(/C=C\C(=O)N(CCCCN[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2818.2	Semi standard non polar	33892256
Subaphylline,3TMS,isomer #1	COC1=CC(/C=C\C(=O)N(CCCCN[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2893.0	Standard non polar	33892256
Subaphylline,3TMS,isomer #2	COC1=CC(/C=C\C(=O)NCCCCN([Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3019.9	Semi standard non polar	33892256
Subaphylline,3TMS,isomer #2	COC1=CC(/C=C\C(=O)NCCCCN([Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3092.3	Standard non polar	33892256
Subaphylline,3TMS,isomer #3	COC1=CC(/C=C\C(=O)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	2922.1	Semi standard non polar	33892256
Subaphylline,3TMS,isomer #3	COC1=CC(/C=C\C(=O)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	3054.8	Standard non polar	33892256
Subaphylline,4TMS,isomer #1	COC1=CC(/C=C\C(=O)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2991.2	Semi standard non polar	33892256
Subaphylline,4TMS,isomer #1	COC1=CC(/C=C\C(=O)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2947.1	Standard non polar	33892256
Subaphylline,1TBDMS,isomer #1	COC1=CC(/C=C\C(=O)NCCCCN)=CC=C1O[Si](C)(C)C(C)(C)C	3012.5	Semi standard non polar	33892256
Subaphylline,1TBDMS,isomer #2	COC1=CC(/C=C\C(=O)NCCCCN[Si](C)(C)C(C)(C)C)=CC=C1O	3089.8	Semi standard non polar	33892256
Subaphylline,1TBDMS,isomer #3	COC1=CC(/C=C\C(=O)N(CCCCN)[Si](C)(C)C(C)(C)C)=CC=C1O	2899.5	Semi standard non polar	33892256
Subaphylline,2TBDMS,isomer #1	COC1=CC(/C=C\C(=O)NCCCCN[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3402.3	Semi standard non polar	33892256
Subaphylline,2TBDMS,isomer #1	COC1=CC(/C=C\C(=O)NCCCCN[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3418.1	Standard non polar	33892256
Subaphylline,2TBDMS,isomer #2	COC1=CC(/C=C\C(=O)N(CCCCN)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3213.2	Semi standard non polar	33892256
Subaphylline,2TBDMS,isomer #2	COC1=CC(/C=C\C(=O)N(CCCCN)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3143.6	Standard non polar	33892256
Subaphylline,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=C1O	3257.6	Semi standard non polar	33892256
Subaphylline,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=C1O	3341.4	Standard non polar	33892256
Subaphylline,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=C1O	3462.1	Semi standard non polar	33892256
Subaphylline,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=C1O	3510.6	Standard non polar	33892256
Subaphylline,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=C1O[Si](C)(C)C(C)(C)C	3529.7	Semi standard non polar	33892256
Subaphylline,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=C1O[Si](C)(C)C(C)(C)C	3438.7	Standard non polar	33892256
Subaphylline,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=C1O[Si](C)(C)C(C)(C)C	3741.7	Semi standard non polar	33892256
Subaphylline,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=C1O[Si](C)(C)C(C)(C)C	3663.3	Standard non polar	33892256
Subaphylline,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=C1O	3609.6	Semi standard non polar	33892256
Subaphylline,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=C1O	3616.6	Standard non polar	33892256
Subaphylline,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=C1O[Si](C)(C)C(C)(C)C	3878.0	Semi standard non polar	33892256
Subaphylline,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=C1O[Si](C)(C)C(C)(C)C	3637.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Subaphylline GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9540000000-7d8f1f4eb7a15173937c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Subaphylline GC-MS (1 TMS) - 70eV, Positive	splash10-00ai-9153000000-0a22f8d2a44422946485	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Subaphylline GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Subaphylline 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 - Subaphylline 10V, Positive-QTOF	splash10-000j-9160000000-4b23957ecf6e26eb1a98	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Subaphylline 20V, Positive-QTOF	splash10-0079-9100000000-4270f8fbb86211275661	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Subaphylline 40V, Positive-QTOF	splash10-05fr-9100000000-58dcfe317de1a8e1bd6a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Subaphylline 10V, Negative-QTOF	splash10-03di-1290000000-5f11122c23b5828ff343	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Subaphylline 20V, Negative-QTOF	splash10-03g1-5980000000-868847b43217fb84ae1d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Subaphylline 40V, Negative-QTOF	splash10-0006-8900000000-25428331c7e0828f3b46	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Subaphylline 10V, Positive-QTOF	splash10-014i-0290000000-d7c3ee22c4650b62f1de	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Subaphylline 20V, Positive-QTOF	splash10-01ba-6980000000-38c7014ad92b75d5229b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Subaphylline 40V, Positive-QTOF	splash10-00ds-4900000000-603d018a9f1ab6ef97e7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Subaphylline 10V, Negative-QTOF	splash10-03di-0090000000-fd38b7b63b2cc503b566	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Subaphylline 20V, Negative-QTOF	splash10-0200-0920000000-9066ed15543f9f6cf599	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Subaphylline 40V, Negative-QTOF	splash10-01qa-0920000000-5df9572d9a1e2b49e088	2021-09-24	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

92339985

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1589121

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 Subaphylline (HMDB0033463)

MOL for HMDB0033463 (Subaphylline)

3D MOL for HMDB0033463 (Subaphylline)

3D SDF for HMDB0033463 (Subaphylline)

3D-SDF for HMDB0033463 (Subaphylline)

PDB for HMDB0033463 (Subaphylline)

3D PDB for HMDB0033463 (Subaphylline)

SMILES for HMDB0033463 (Subaphylline)

INCHI for HMDB0033463 (Subaphylline)

Structure for HMDB0033463 (Subaphylline)

3D Structure for HMDB0033463 (Subaphylline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra