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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 10:04:19 UTC

Update Date

2021-09-24 10:04:19 UTC

HMDB ID

HMDB0304476

Secondary Accession Numbers

None

Metabolite Identification

Common Name

S-adenosyl-L-methioninamine

Description

Decarboxy-sam, also known as S-adenosyl 3-(methylthio)propylamine or dcsam, is a member of the class of compounds known as 5'-deoxy-5'-thionucleosides. 5'-deoxy-5'-thionucleosides are 5'-deoxyribonucleosides in which the ribose is thio-substituted at the 5'position by a S-alkyl group. Decarboxy-sam is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Decarboxy-sam can be found in a number of food items such as caraway, celeriac, prunus (cherry, plum), and sparkleberry, which makes decarboxy-sam a potential biomarker for the consumption of these food products. Decarboxy-sam may be a unique E.coli metabolite.

Structure

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


  Mrv0541 08131209392D          

 28 30  0  0  0  0            999 V2000
    0.1684    5.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2606    6.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9750    7.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5461    7.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8828    7.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    4.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1360    7.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5973    6.5971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0292    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    5.7766    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4905    5.6051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6967    5.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2755    5.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    6.3196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6895    6.5971    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.4503    5.9789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6104    4.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1893    4.9722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9430    6.9487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7235    6.4058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    5.2246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8261    4.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510    6.9327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1684    6.5971    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    1.1008    5.9382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8587    5.7910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713    4.9639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3524    5.6277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  8  5  1  1  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15  3  1  0  0  0  0
 16 12  1  0  0  0  0
 17  6  2  0  0  0  0
 17 12  1  0  0  0  0
 18  6  1  0  0  0  0
 18 13  2  0  0  0  0
 19  7  2  0  0  0  0
 19  9  1  0  0  0  0
 20  7  1  0  0  0  0
 20 13  1  0  0  0  0
 14 20  1  1  0  0  0
 10 21  1  6  0  0  0
 11 22  1  6  0  0  0
 23  8  1  0  0  0  0
 23 14  1  0  0  0  0
 24  1  1  0  0  0  0
 24  4  1  0  0  0  0
 24  5  1  0  0  0  0
  8 25  1  6  0  0  0
 10 26  1  1  0  0  0
 11 27  1  1  0  0  0
 14 28  1  6  0  0  0
M  CHG  2  15   1  24   1
M  END

HMDB0304476
     RDKit          3D
S-adenosyl-L-methioninamine
 48 50  0  0  0  0  0  0  0  0999 V2000
    3.4499   -2.6113    0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999   -1.1285   -0.1206 S   0  0  0  0  0  3  0  0  0  0  0  0
    3.6242    0.2385    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0033    1.5663   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478    2.6698    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2095    2.5202   -0.2760 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.9939   -1.0269    0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1260   -2.1855    0.2064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1245   -2.1416    0.7534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0007   -1.5736   -0.1268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6533   -0.4262    0.4689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3395    0.1895    1.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1661    1.2193    1.8552 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0456    1.2918    0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1040    2.1173    0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4336    3.1670    1.4091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7878    1.8814   -0.6229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4528    0.8673   -1.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4150    0.0563   -1.1499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7137    0.2607   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2624   -1.2263   -1.3882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9584   -1.5277   -2.5331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0961   -2.2215   -1.2986 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5515   -3.4880   -1.6116 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -3.4979    0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3569   -2.7189   -0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.4521    1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6235    0.1604   -0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806    0.1776    1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9929    1.6922    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355    1.6372   -1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1280    2.5303    1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001    3.6720    0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6528    3.4448   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9092    2.0187    0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0966    2.0101   -1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460   -1.1290    1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5454   -0.0469    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238   -3.1136    0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7643   -2.3544   -0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5331   -0.0983    2.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8810    4.0484    1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2466    3.0453    2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0445    0.7453   -2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625   -0.1914   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7890   -2.0421   -2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7653   -1.8898   -1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710   -4.1364   -0.8735 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
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 10 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  8  1  0
 20 11  1  0
 20 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  1
 10 40  1  6
 12 41  1  0
 16 42  1  0
 16 43  1  0
 18 44  1  0
 21 45  1  1
 22 46  1  0
 23 47  1  6
 24 48  1  0
M  CHG  2   2   1   6   1
M  END


  Mrv0541 08131209392D          

 28 30  0  0  0  0            999 V2000
    0.1684    5.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2606    6.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9750    7.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5461    7.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8828    7.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    4.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1360    7.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5973    6.5971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0292    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    5.7766    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4905    5.6051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6967    5.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2755    5.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    6.3196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6895    6.5971    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.4503    5.9789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6104    4.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1893    4.9722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9430    6.9487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7235    6.4058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    5.2246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8261    4.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510    6.9327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1684    6.5971    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    1.1008    5.9382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8587    5.7910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713    4.9639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3524    5.6277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  8  5  1  1  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15  3  1  0  0  0  0
 16 12  1  0  0  0  0
 17  6  2  0  0  0  0
 17 12  1  0  0  0  0
 18  6  1  0  0  0  0
 18 13  2  0  0  0  0
 19  7  2  0  0  0  0
 19  9  1  0  0  0  0
 20  7  1  0  0  0  0
 20 13  1  0  0  0  0
 14 20  1  1  0  0  0
 10 21  1  6  0  0  0
 11 22  1  6  0  0  0
 23  8  1  0  0  0  0
 23 14  1  0  0  0  0
 24  1  1  0  0  0  0
 24  4  1  0  0  0  0
 24  5  1  0  0  0  0
  8 25  1  6  0  0  0
 10 26  1  1  0  0  0
 11 27  1  1  0  0  0
 14 28  1  6  0  0  0
M  CHG  2  15   1  24   1
M  END
> <DATABASE_ID>
HMDB0304476

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(C[S+](C)CCC[NH3+])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C14H23N6O3S/c1-24(4-2-3-15)5-8-10(21)11(22)14(23-8)20-7-19-9-12(16)17-6-18-13(9)20/h6-8,10-11,14,21-22H,2-5,15H2,1H3,(H2,16,17,18)/q+1/p+1/t8-,10-,11-,14-,24?/m1/s1

> <INCHI_KEY>
ZUNBITIXDCPNSD-LSRJEVITSA-O

> <FORMULA>
C14H24N6O3S

> <MOLECULAR_WEIGHT>
356.444

> <EXACT_MASS>
356.163059354

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
37.339144530747674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}(3-azaniumylpropyl)methylsulfanium

> <ALOGPS_LOGP>
-1.73

> <JCHEM_LOGP>
-2.750104969875945

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.949691544589712

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.445729441899676

> <JCHEM_PKA_STRONGEST_BASIC>
10.09131159991071

> <JCHEM_POLAR_SURFACE_AREA>
146.95

> <JCHEM_REFRACTIVITY>
101.69779999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-adenosylmethioninaminium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304476
     RDKit          3D
S-adenosyl-L-methioninamine
 48 50  0  0  0  0  0  0  0  0999 V2000
    3.4499   -2.6113    0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999   -1.1285   -0.1206 S   0  0  0  0  0  3  0  0  0  0  0  0
    3.6242    0.2385    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0033    1.5663   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478    2.6698    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2095    2.5202   -0.2760 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.9939   -1.0269    0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1260   -2.1855    0.2064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1245   -2.1416    0.7534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0007   -1.5736   -0.1268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6533   -0.4262    0.4689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3395    0.1895    1.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1661    1.2193    1.8552 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0456    1.2918    0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1040    2.1173    0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4336    3.1670    1.4091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7878    1.8814   -0.6229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4528    0.8673   -1.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4150    0.0563   -1.1499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7137    0.2607   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2624   -1.2263   -1.3882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9584   -1.5277   -2.5331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0961   -2.2215   -1.2986 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5515   -3.4880   -1.6116 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -3.4979    0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3569   -2.7189   -0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.4521    1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6235    0.1604   -0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806    0.1776    1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9929    1.6922    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355    1.6372   -1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1280    2.5303    1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001    3.6720    0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6528    3.4448   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9092    2.0187    0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0966    2.0101   -1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460   -1.1290    1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5454   -0.0469    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238   -3.1136    0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7643   -2.3544   -0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5331   -0.0983    2.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8810    4.0484    1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2466    3.0453    2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0445    0.7453   -2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625   -0.1914   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7890   -2.0421   -2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7653   -1.8898   -1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710   -4.1364   -0.8735 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
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 10 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  8  1  0
 20 11  1  0
 20 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  1
 10 40  1  6
 12 41  1  0
 16 42  1  0
 16 43  1  0
 18 44  1  0
 21 45  1  1
 22 46  1  0
 23 47  1  6
 24 48  1  0
M  CHG  2   2   1   6   1
M  END

HEADER    PROTEIN                                 13-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-AUG-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+1
HETATM   16  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   24  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+1
HETATM   25  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1   24                                                            
CONECT    2    3    4                                                       
CONECT    3    2   15                                                       
CONECT    4    2   24                                                       
CONECT    5    8   24                                                       
CONECT    6   17   18                                                       
CONECT    7   19   20                                                       
CONECT    8    5   10   23   25                                             
CONECT    9   12   13   19                                                  
CONECT   10    8   11   21   26                                             
CONECT   11   10   14   22   27                                             
CONECT   12    9   16   17                                                  
CONECT   13    9   18   20                                                  
CONECT   14   11   20   23   28                                             
CONECT   15    3                                                            
CONECT   16   12                                                            
CONECT   17    6   12                                                       
CONECT   18    6   13                                                       
CONECT   19    7    9                                                       
CONECT   20    7   13   14                                                  
CONECT   21   10                                                            
CONECT   22   11                                                            
CONECT   23    8   14                                                       
CONECT   24    1    4    5                                                  
CONECT   25    8                                                            
CONECT   26   10                                                            
CONECT   27   11                                                            
CONECT   28   14                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0304476
HETATM    1  C1  UNL     1       3.450  -2.611   0.358  1.00  0.00           C  
HETATM    2  S1  UNL     1       2.600  -1.128  -0.121  1.00  0.00           S1+
HETATM    3  C2  UNL     1       3.624   0.239   0.336  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.003   1.566  -0.022  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.948   2.670   0.405  1.00  0.00           C  
HETATM    6  N1  UNL     1       5.210   2.520  -0.276  1.00  0.00           N1+
HETATM    7  C5  UNL     1       0.994  -1.027   0.612  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.126  -2.185   0.206  1.00  0.00           C  
HETATM    9  O1  UNL     1      -1.124  -2.142   0.753  1.00  0.00           O  
HETATM   10  C7  UNL     1      -2.001  -1.574  -0.127  1.00  0.00           C  
HETATM   11  N2  UNL     1      -2.653  -0.426   0.469  1.00  0.00           N  
HETATM   12  C8  UNL     1      -2.340   0.190   1.623  1.00  0.00           C  
HETATM   13  N3  UNL     1      -3.166   1.219   1.855  1.00  0.00           N  
HETATM   14  C9  UNL     1      -4.046   1.292   0.839  1.00  0.00           C  
HETATM   15  C10 UNL     1      -5.104   2.117   0.528  1.00  0.00           C  
HETATM   16  N4  UNL     1      -5.434   3.167   1.409  1.00  0.00           N  
HETATM   17  N5  UNL     1      -5.788   1.881  -0.623  1.00  0.00           N  
HETATM   18  C11 UNL     1      -5.453   0.867  -1.453  1.00  0.00           C  
HETATM   19  N6  UNL     1      -4.415   0.056  -1.150  1.00  0.00           N  
HETATM   20  C12 UNL     1      -3.714   0.261  -0.016  1.00  0.00           C  
HETATM   21  C13 UNL     1      -1.262  -1.226  -1.388  1.00  0.00           C  
HETATM   22  O2  UNL     1      -1.958  -1.528  -2.533  1.00  0.00           O  
HETATM   23  C14 UNL     1      -0.096  -2.221  -1.299  1.00  0.00           C  
HETATM   24  O3  UNL     1      -0.551  -3.488  -1.612  1.00  0.00           O  
HETATM   25  H1  UNL     1       2.792  -3.498   0.343  1.00  0.00           H  
HETATM   26  H2  UNL     1       4.357  -2.719  -0.248  1.00  0.00           H  
HETATM   27  H3  UNL     1       3.793  -2.452   1.421  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.624   0.160  -0.135  1.00  0.00           H  
HETATM   29  H5  UNL     1       3.781   0.178   1.433  1.00  0.00           H  
HETATM   30  H6  UNL     1       1.993   1.692   0.361  1.00  0.00           H  
HETATM   31  H7  UNL     1       2.936   1.637  -1.139  1.00  0.00           H  
HETATM   32  H8  UNL     1       4.128   2.530   1.501  1.00  0.00           H  
HETATM   33  H9  UNL     1       3.500   3.672   0.279  1.00  0.00           H  
HETATM   34  H10 UNL     1       5.653   3.445  -0.525  1.00  0.00           H  
HETATM   35  H11 UNL     1       5.909   2.019   0.331  1.00  0.00           H  
HETATM   36  H12 UNL     1       5.097   2.010  -1.202  1.00  0.00           H  
HETATM   37  H13 UNL     1       1.146  -1.129   1.722  1.00  0.00           H  
HETATM   38  H14 UNL     1       0.545  -0.047   0.456  1.00  0.00           H  
HETATM   39  H15 UNL     1       0.624  -3.114   0.557  1.00  0.00           H  
HETATM   40  H16 UNL     1      -2.764  -2.354  -0.416  1.00  0.00           H  
HETATM   41  H17 UNL     1      -1.533  -0.098   2.282  1.00  0.00           H  
HETATM   42  H18 UNL     1      -4.881   4.048   1.429  1.00  0.00           H  
HETATM   43  H19 UNL     1      -6.247   3.045   2.046  1.00  0.00           H  
HETATM   44  H20 UNL     1      -6.044   0.745  -2.348  1.00  0.00           H  
HETATM   45  H21 UNL     1      -0.863  -0.191  -1.375  1.00  0.00           H  
HETATM   46  H22 UNL     1      -2.789  -2.042  -2.379  1.00  0.00           H  
HETATM   47  H23 UNL     1       0.765  -1.890  -1.869  1.00  0.00           H  
HETATM   48  H24 UNL     1      -0.371  -4.136  -0.873  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    7
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6   34   35   36
CONECT    7    8   37   38
CONECT    8    9   23   39
CONECT    9   10
CONECT   10   11   21   40
CONECT   11   12   20
CONECT   12   13   13   41
CONECT   13   14
CONECT   14   15   15   20
CONECT   15   16   17
CONECT   16   42   43
CONECT   17   18   18
CONECT   18   19   44
CONECT   19   20   20
CONECT   21   22   23   45
CONECT   22   46
CONECT   23   24   47
CONECT   24   48
END

HMDB0304476
     RDKit          3D
S-adenosyl-L-methioninamine
 48 50  0  0  0  0  0  0  0  0999 V2000
    3.4499   -2.6113    0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999   -1.1285   -0.1206 S   0  0  0  0  0  3  0  0  0  0  0  0
    3.6242    0.2385    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0033    1.5663   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478    2.6698    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2095    2.5202   -0.2760 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.9939   -1.0269    0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1260   -2.1855    0.2064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1245   -2.1416    0.7534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0007   -1.5736   -0.1268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6533   -0.4262    0.4689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3395    0.1895    1.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1661    1.2193    1.8552 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0456    1.2918    0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1040    2.1173    0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4336    3.1670    1.4091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7878    1.8814   -0.6229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4528    0.8673   -1.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4150    0.0563   -1.1499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7137    0.2607   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2624   -1.2263   -1.3882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9584   -1.5277   -2.5331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0961   -2.2215   -1.2986 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5515   -3.4880   -1.6116 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -3.4979    0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3569   -2.7189   -0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.4521    1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6235    0.1604   -0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806    0.1776    1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9929    1.6922    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355    1.6372   -1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1280    2.5303    1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001    3.6720    0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6528    3.4448   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9092    2.0187    0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0966    2.0101   -1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460   -1.1290    1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5454   -0.0469    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238   -3.1136    0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7643   -2.3544   -0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5331   -0.0983    2.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8810    4.0484    1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2466    3.0453    2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0445    0.7453   -2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625   -0.1914   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7890   -2.0421   -2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7653   -1.8898   -1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710   -4.1364   -0.8735 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
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 10 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  8  1  0
 20 11  1  0
 20 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  1
 10 40  1  6
 12 41  1  0
 16 42  1  0
 16 43  1  0
 18 44  1  0
 21 45  1  1
 22 46  1  0
 23 47  1  6
 24 48  1  0
M  CHG  2   2   1   6   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
S-Adenosyl 3-(methylsulfanyl)propylamine	ChEBI
S-Adenosyl 3-(methylsulphanyl)propylamine	Generator
S-Adenosyl 3-(methylthio)propylamine	ChEBI

Chemical Formula

C₁₄H₂₄N₆O₃S

Average Molecular Weight

356.444

Monoisotopic Molecular Weight

356.163059354

IUPAC Name

{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}(3-azaniumylpropyl)methylsulfanium

Traditional Name

S-adenosylmethioninaminium

CAS Registry Number

Not Available

SMILES

[H][C@]1(C[S+](C)CCC[NH3+])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

InChI Identifier

InChI=1S/C14H23N6O3S/c1-24(4-2-3-15)5-8-10(21)11(22)14(23-8)20-7-19-9-12(16)17-6-18-13(9)20/h6-8,10-11,14,21-22H,2-5,15H2,1H3,(H2,16,17,18)/q+1/p+1/t8-,10-,11-,14-,24?/m1/s1

InChI Key

ZUNBITIXDCPNSD-LSRJEVITSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 5'-deoxy-5'-thionucleosides. These are 5'-deoxyribonucleosides in which the ribose is thio-substituted at the 5'position by a S-alkyl group.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

5'-deoxyribonucleosides

Sub Class

5'-deoxy-5'-thionucleosides

Direct Parent

5'-deoxy-5'-thionucleosides

Alternative Parents

Substituents

5'-deoxy-5'-thionucleoside
Glycosyl compound
N-glycosyl compound
6-aminopurine
Pentose monosaccharide
Purine
Imidazopyrimidine
Aminopyrimidine
Imidolactam
Pyrimidine
Monosaccharide
N-substituted imidazole
Heteroaromatic compound
Tetrahydrofuran
Azole
Imidazole
Secondary alcohol
1,2-diol
Oxacycle
Azacycle
Organoheterocyclic compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Primary aliphatic amine
Organooxygen compound
Organosulfur compound
Organic oxygen compound
Organic nitrogen compound
Primary amine
Amine
Alcohol
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

ammonium ion (CHEBI:57443 )
sulfonium compound (CHEBI:57443 )

Ontology

Not Available

Exogenous (HMDB: HMDB0304476)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

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
logP	-1.7	ALOGPS
logP	-2.8	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	12.45	ChemAxon
pKa (Strongest Basic)	10.09	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	146.95 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	101.7 m³·mol⁻¹	ChemAxon
Polarizability	37.34 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	179.505	32859911
AllCCS	[M+H-H2O]+	177.082	32859911
AllCCS	[M+Na]+	182.371	32859911
AllCCS	[M+NH4]+	181.734	32859911
AllCCS	[M-H]-	178.531	32859911
AllCCS	[M+Na-2H]-	178.375	32859911
AllCCS	[M+HCOO]-	178.342	32859911
DeepCCS	[M-2H]-	208.543	30932474
DeepCCS	[M+Na]+	183.611	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	9.2434 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.72 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1001.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	200.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	69.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	149.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	50.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	308.2 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	271.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	850.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	591.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	80.5 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	851.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	182.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	167.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	656.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	610.3 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	192.8 seconds	40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
S-adenosyl-L-methioninamine,3TMS,isomer #1	C[S+](CCC[NH3+])C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3146.5	Semi standard non polar	33892256
S-adenosyl-L-methioninamine,3TMS,isomer #1	C[S+](CCC[NH3+])C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3081.5	Standard non polar	33892256
S-adenosyl-L-methioninamine,3TMS,isomer #1	C[S+](CCC[NH3+])C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4110.8	Standard polar	33892256
S-adenosyl-L-methioninamine,3TMS,isomer #2	C[S+](CCC[NH3+])C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	3128.0	Semi standard non polar	33892256
S-adenosyl-L-methioninamine,3TMS,isomer #2	C[S+](CCC[NH3+])C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	3112.8	Standard non polar	33892256
S-adenosyl-L-methioninamine,3TMS,isomer #2	C[S+](CCC[NH3+])C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	3896.6	Standard polar	33892256
S-adenosyl-L-methioninamine,3TMS,isomer #3	C[S+](CCC[NH3+])C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	3137.4	Semi standard non polar	33892256
S-adenosyl-L-methioninamine,3TMS,isomer #3	C[S+](CCC[NH3+])C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	3099.8	Standard non polar	33892256
S-adenosyl-L-methioninamine,3TMS,isomer #3	C[S+](CCC[NH3+])C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	3871.5	Standard polar	33892256
S-adenosyl-L-methioninamine,4TMS,isomer #1	C[S+](CCC[NH3+])C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3130.1	Semi standard non polar	33892256
S-adenosyl-L-methioninamine,4TMS,isomer #1	C[S+](CCC[NH3+])C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3132.0	Standard non polar	33892256
S-adenosyl-L-methioninamine,4TMS,isomer #1	C[S+](CCC[NH3+])C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3589.1	Standard polar	33892256
S-adenosyl-L-methioninamine,3TBDMS,isomer #1	C[S+](CCC[NH3+])C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3681.7	Semi standard non polar	33892256
S-adenosyl-L-methioninamine,3TBDMS,isomer #1	C[S+](CCC[NH3+])C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3682.0	Standard non polar	33892256
S-adenosyl-L-methioninamine,3TBDMS,isomer #1	C[S+](CCC[NH3+])C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4161.0	Standard polar	33892256
S-adenosyl-L-methioninamine,3TBDMS,isomer #2	C[S+](CCC[NH3+])C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3647.8	Semi standard non polar	33892256
S-adenosyl-L-methioninamine,3TBDMS,isomer #2	C[S+](CCC[NH3+])C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3732.4	Standard non polar	33892256
S-adenosyl-L-methioninamine,3TBDMS,isomer #2	C[S+](CCC[NH3+])C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3957.2	Standard polar	33892256
S-adenosyl-L-methioninamine,3TBDMS,isomer #3	C[S+](CCC[NH3+])C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3654.1	Semi standard non polar	33892256
S-adenosyl-L-methioninamine,3TBDMS,isomer #3	C[S+](CCC[NH3+])C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3715.7	Standard non polar	33892256
S-adenosyl-L-methioninamine,3TBDMS,isomer #3	C[S+](CCC[NH3+])C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3932.2	Standard polar	33892256
S-adenosyl-L-methioninamine,4TBDMS,isomer #1	C[S+](CCC[NH3+])C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3779.8	Semi standard non polar	33892256
S-adenosyl-L-methioninamine,4TBDMS,isomer #1	C[S+](CCC[NH3+])C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3867.6	Standard non polar	33892256
S-adenosyl-L-methioninamine,4TBDMS,isomer #1	C[S+](CCC[NH3+])C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3732.4	Standard polar	33892256

Spectra

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB031151

KNApSAcK ID

Not Available

Chemspider ID

26330790

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

57443

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

Not Available

Showing metabocard for S-adenosyl-L-methioninamine (HMDB0304476)

MOL for HMDB0304476 (S-adenosyl-L-methioninamine)

3D MOL for HMDB0304476 (S-adenosyl-L-methioninamine)

3D SDF for HMDB0304476 (S-adenosyl-L-methioninamine)

3D-SDF for HMDB0304476 (S-adenosyl-L-methioninamine)

PDB for HMDB0304476 (S-adenosyl-L-methioninamine)

3D PDB for HMDB0304476 (S-adenosyl-L-methioninamine)

SMILES for HMDB0304476 (S-adenosyl-L-methioninamine)

INCHI for HMDB0304476 (S-adenosyl-L-methioninamine)

Structure for HMDB0304476 (S-adenosyl-L-methioninamine)

3D Structure for HMDB0304476 (S-adenosyl-L-methioninamine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

NMR Spectra