MiMeDB: Showing metabocard for Sym-homospermidine (MMDBc0007472)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 00:38:04 UTC

Update Date

2024-10-09 16:06:45 UTC

Metabolite ID

MMDBc0007472

Metabolite Identification

Common Name

Sym-homospermidine

Description

4,4'-Diaminodibutylamine, also known as homospermidine or 1,6,11-triazaundecane, belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen. 4,4'-Diaminodibutylamine exists in all living organisms, ranging from bacteria to humans. 4,4'-Diaminodibutylamine has been detected, but not quantified in, a few different foods, such as breakfast cereal, cereals and cereal products, and soy beans (Glycine max). This could make 4,4'-diaminodibutylamine a potential biomarker for the consumption of these foods. 4,4'-Diaminodibutylamine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on 4,4'-Diaminodibutylamine.

Structure

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

HMDB0031506
     RDKit          3D
4,4'-Diaminodibutylamine
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.2912    0.7182   -0.7820 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8479   -0.6287   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483   -0.6564    0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9559    0.2719    0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453   -0.1112   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974    0.7369   -0.2551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800    0.6949    0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8490   -0.5699    1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349   -0.9103   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7515    0.1796   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6256    0.4481    0.6571 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    1.2848   -1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6620    1.1659    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918   -0.9960   -1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7187   -1.3246   -0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270   -1.6978    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8476   -0.4280    1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3312    1.3172    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5227    0.2006    1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197   -1.1832   -0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4447    0.0122   -1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1072    1.7103   -0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5645    0.9012    1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083    1.5468    0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360   -1.3789    1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5499   -0.3988    1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2830   -1.8605    0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1570   -1.1547   -1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3472   -0.0936   -1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928    1.1008   -0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9100   -0.3074    1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7357    1.4106    0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
M  END

HMDB0031506
     RDKit          3D
4,4'-Diaminodibutylamine
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.2912    0.7182   -0.7820 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8479   -0.6287   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483   -0.6564    0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9559    0.2719    0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453   -0.1112   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974    0.7369   -0.2551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800    0.6949    0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8490   -0.5699    1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349   -0.9103   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7515    0.1796   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6256    0.4481    0.6571 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    1.2848   -1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6620    1.1659    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918   -0.9960   -1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7187   -1.3246   -0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270   -1.6978    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8476   -0.4280    1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3312    1.3172    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5227    0.2006    1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197   -1.1832   -0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4447    0.0122   -1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1072    1.7103   -0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5645    0.9012    1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083    1.5468    0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360   -1.3789    1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5499   -0.3988    1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2830   -1.8605    0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1570   -1.1547   -1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3472   -0.0936   -1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928    1.1008   -0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9100   -0.3074    1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7357    1.4106    0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
M  END

COMPND    HMDB0031506
HETATM    1  N1  UNL     1       4.291   0.718  -0.782  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.848  -0.629  -0.516  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.148  -0.656   0.834  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.956   0.272   0.821  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.945  -0.111  -0.211  1.00  0.00           C  
HETATM    6  N2  UNL     1      -0.197   0.737  -0.255  1.00  0.00           N  
HETATM    7  C5  UNL     1      -1.080   0.695   0.855  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.849  -0.570   1.034  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.735  -0.910  -0.141  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.751   0.180  -0.390  1.00  0.00           C  
HETATM   11  N3  UNL     1      -4.626   0.448   0.657  1.00  0.00           N  
HETATM   12  H1  UNL     1       3.462   1.285  -1.063  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.662   1.166   0.106  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.192  -0.996  -1.330  1.00  0.00           H  
HETATM   15  H4  UNL     1       4.719  -1.325  -0.511  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.727  -1.698   0.968  1.00  0.00           H  
HETATM   17  H6  UNL     1       3.848  -0.428   1.647  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.331   1.317   0.662  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.523   0.201   1.864  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.720  -1.183  -0.113  1.00  0.00           H  
HETATM   21  H10 UNL     1       1.445   0.012  -1.217  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.107   1.710  -0.469  1.00  0.00           H  
HETATM   23  H12 UNL     1      -0.564   0.901   1.829  1.00  0.00           H  
HETATM   24  H13 UNL     1      -1.808   1.547   0.728  1.00  0.00           H  
HETATM   25  H14 UNL     1      -1.136  -1.379   1.254  1.00  0.00           H  
HETATM   26  H15 UNL     1      -2.550  -0.399   1.902  1.00  0.00           H  
HETATM   27  H16 UNL     1      -3.283  -1.860   0.124  1.00  0.00           H  
HETATM   28  H17 UNL     1      -2.157  -1.155  -1.049  1.00  0.00           H  
HETATM   29  H18 UNL     1      -4.347  -0.094  -1.306  1.00  0.00           H  
HETATM   30  H19 UNL     1      -3.193   1.101  -0.700  1.00  0.00           H  
HETATM   31  H20 UNL     1      -4.910  -0.307   1.285  1.00  0.00           H  
HETATM   32  H21 UNL     1      -4.736   1.411   0.987  1.00  0.00           H  
CONECT    1    2   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7   22
CONECT    7    8   23   24
CONECT    8    9   25   26
CONECT    9   10   27   28
CONECT   10   11   29   30
CONECT   11   31   32
END

HMDB0031506
     RDKit          3D
4,4'-Diaminodibutylamine
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.2912    0.7182   -0.7820 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8479   -0.6287   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483   -0.6564    0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9559    0.2719    0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453   -0.1112   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974    0.7369   -0.2551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800    0.6949    0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8490   -0.5699    1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349   -0.9103   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7515    0.1796   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6256    0.4481    0.6571 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    1.2848   -1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6620    1.1659    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918   -0.9960   -1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7187   -1.3246   -0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270   -1.6978    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8476   -0.4280    1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3312    1.3172    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5227    0.2006    1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197   -1.1832   -0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4447    0.0122   -1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1072    1.7103   -0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5645    0.9012    1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083    1.5468    0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360   -1.3789    1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5499   -0.3988    1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2830   -1.8605    0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1570   -1.1547   -1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3472   -0.0936   -1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928    1.1008   -0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9100   -0.3074    1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7357    1.4106    0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
M  END

Synonyms

Value	Source
1,6,11-Triazaundecane	ChEBI
Bis(4-aminobutyl)amine	ChEBI
Homospermidine	ChEBI
N-(4-Aminobutyl)-1,4-butanediamine	ChEBI
1,9-diamino-5-Azanonane	HMDB
N-(4-Aminobutyl)-1,4-butanediamine, 9ci	HMDB
N-(4-Aminobutyl)butane-1,4-diamine	HMDB
Sym-homospermidine	HMDB

Molecular Formula

C₈H₂₁N₃

Average Mass

159.2724

Monoisotopic Mass

159.173547687

IUPAC Name

bis(4-aminobutyl)amine

Traditional Name

homospermidine

CAS Registry Number

Not Available

SMILES

NCCCCNCCCCN

InChI Identifier

InChI=1S/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2

InChI Key

UODZHRGDSPLRMD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Dialkylamines

Alternative Parents

Substituents

Secondary aliphatic amine
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Primary aliphatic amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

triamine (CHEBI:16554 )
polyazaalkane (CHEBI:16554 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	12.8 g/L	ALOGPS
logP	-0.12	ALOGPS
logP	-0.63	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Basic)	10.94	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	64.07 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	49.61 m³·mol⁻¹	ChemAxon
Polarizability	20.65 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f89-9500000000-01f89febc991aec3cea8	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dl-1900000000-cbef6ecbee5f9d1e8c7c	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-074l-9800000000-159f283a17cf14c8fa3f	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0abc-9000000000-ad305ccb83d89014abf2	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-242a52a06096c6c1a406	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-2900000000-1e64342b9b722878b473	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000l-9100000000-758209dd2e40575fd702	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-1900000000-1cb962353671185a89c8	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-9100000000-5338a6ece7551712acd6	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05fr-9000000000-65fa864d0192c1ddbc5d	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-906372c86eba039a1a11	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-906372c86eba039a1a11	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9400000000-8b259dcf3b9cf15acde4	2021-09-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-30	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	2	Human feces
Bacteria	Deinococcus-thermus	1		Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Plant	Seed	Glycine max	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0031506

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

368

PDB ID

Not Available

ChEBI ID

16554

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..

Showing metabocard for Sym-homospermidine (MMDBc0007472)

MOL for #<Metabolite:0x00007f46d9c19798>

3D MOL for #<Metabolite:0x00007f46d9c19798>

3D SDF for #<Metabolite:0x00007f46d9c19798>

3D-SDF for #<Metabolite:0x00007f46d9c19798>

PDB for #<Metabolite:0x00007f46d9c19798>

3D PDB for #<Metabolite:0x00007f46d9c19798>

SMILES for #<Metabolite:0x00007f46d9c19798>

INCHI for #<Metabolite:0x00007f46d9c19798>

Structure for #<Metabolite:0x00007f46d9c19798>

3D Structure for #<Metabolite:0x00007f46d9c19798>