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enzymes (3) Show 3 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 15:47:57 UTC

HMDB ID

HMDB0000988

Secondary Accession Numbers

HMDB00988

Metabolite Identification

Common Name

S-Adenosylmethioninamine

Description

S-Adenosylmethioninamine, also known as decarboxy-adomet or dadomet, 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. S-Adenosylmethioninamine exists in all living species, ranging from bacteria to plants to humans. In humans, S-adenosylmethioninamine is involved in the methionine metabolism pathway. S-Adenosylmethioninamine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make S-adenosylmethioninamine a potential biomarker for the consumption of these foods. S-Adenosylmethioninamine 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 a small amount of articles have been published on S-Adenosylmethioninamine.

Structure

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

HMDB0000988
     RDKit          3D
S-Adenosylmethioninamine
 47 49  0  0  0  0  0  0  0  0999 V2000
    3.3327   -1.9078   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6779   -0.6631    0.5974 S   0  0  0  0  0  3  0  0  0  0  0  0
    3.6279   -0.3978    2.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0266    0.0127    1.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139    1.2873    0.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3541    1.6792    0.4451 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9644   -0.7375    0.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300   -0.6391   -0.3666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2327   -0.7048   -0.0796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965   -0.4107   -1.3120 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1904   -0.0520   -1.2149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8580    0.5413   -2.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1263    0.7444   -1.8351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2618    0.2925   -0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3088    0.2335    0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5713    0.7416   -0.0649 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0622   -0.3097    1.5084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8634   -0.7962    1.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8332   -0.7528    1.0227 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0480   -0.2130   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0181    0.7457   -1.8814 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6586    0.4185   -3.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268    0.7386   -1.0064 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3866    0.9089   -1.7189 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0433   -1.8513   -1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4403   -1.8581   -0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762   -2.9476   -0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457    0.3955    2.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6727   -1.2925    2.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4489   -0.8049    1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6139    0.1775    2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5567    2.0916    1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4065    1.2099   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9625    1.6462    1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7024    1.1842   -0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6770    0.0854    1.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672   -1.6789    1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3516   -1.4430   -1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856   -1.3279   -1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4794    0.8216   -3.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6701    1.7725   -0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4120    0.1523   -0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7641   -1.2207    2.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5580    1.6958   -1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273   -0.5587   -3.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1504    1.4689   -0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2697    1.5225   -2.4836 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
  7 36  1  0
  7 37  1  0
  8 38  1  6
 10 39  1  6
 12 40  1  0
 16 41  1  0
 16 42  1  0
 18 43  1  0
 21 44  1  6
 22 45  1  0
 23 46  1  1
 24 47  1  0
M  CHG  1   2   1
M  END


  Mrv1652307222018312D          

 24 26  0  0  0  0            999 V2000
 9998.7319 9998.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.5235 9998.0215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0319 9999.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7469 9999.4707    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
10002.4618 9999.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7469 9998.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.1789 9999.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.8939 9999.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.6089 9999.4707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6446 9999.9648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2321 9998.6952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.0571 9998.6952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3120 9999.4798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.1499 9999.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.8950 9999.2102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4471 9998.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2540 9998.7685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5089 9999.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.956810000.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2626 9999.8886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.176510000.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.369510000.8806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.597810000.6078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9770 9999.4760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 13  1  0  0  0  0
 11  1  1  1  0  0  0
 12  2  1  1  0  0  0
 13  3  1  6  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 21 22  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 18 20  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 14 23  1  0  0  0  0
 24 20  1  6  0  0  0
 24 11  1  0  0  0  0
 10 24  1  0  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_ID>
HMDB0000988

> <DATABASE_NAME>
hmdb

> <SMILES>
C[S+](CCCN)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N

> <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/t8-,10-,11-,14-,24?/m1/s1

> <INCHI_KEY>
ZUNBITIXDCPNSD-LSRJEVITSA-N

> <FORMULA>
C14H23N6O3S

> <MOLECULAR_WEIGHT>
355.436

> <EXACT_MASS>
355.155234322

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
36.96634847619492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
-2.750104969875945

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.949691543979075

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.445729428479243

> <JCHEM_PKA_STRONGEST_BASIC>
10.091308480422201

> <JCHEM_POLAR_SURFACE_AREA>
145.33

> <JCHEM_REFRACTIVITY>
90.40499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decarboxylated sam

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000988
     RDKit          3D
S-Adenosylmethioninamine
 47 49  0  0  0  0  0  0  0  0999 V2000
    3.3327   -1.9078   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6779   -0.6631    0.5974 S   0  0  0  0  0  3  0  0  0  0  0  0
    3.6279   -0.3978    2.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0266    0.0127    1.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139    1.2873    0.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3541    1.6792    0.4451 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9644   -0.7375    0.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300   -0.6391   -0.3666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2327   -0.7048   -0.0796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965   -0.4107   -1.3120 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1904   -0.0520   -1.2149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8580    0.5413   -2.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1263    0.7444   -1.8351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2618    0.2925   -0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3088    0.2335    0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5713    0.7416   -0.0649 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0622   -0.3097    1.5084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8634   -0.7962    1.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8332   -0.7528    1.0227 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0480   -0.2130   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0181    0.7457   -1.8814 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6586    0.4185   -3.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268    0.7386   -1.0064 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3866    0.9089   -1.7189 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0433   -1.8513   -1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4403   -1.8581   -0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762   -2.9476   -0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457    0.3955    2.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6727   -1.2925    2.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4489   -0.8049    1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6139    0.1775    2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5567    2.0916    1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4065    1.2099   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9625    1.6462    1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7024    1.1842   -0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6770    0.0854    1.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672   -1.6789    1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3516   -1.4430   -1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856   -1.3279   -1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4794    0.8216   -3.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6701    1.7725   -0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4120    0.1523   -0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7641   -1.2207    2.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5580    1.6958   -1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273   -0.5587   -3.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1504    1.4689   -0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2697    1.5225   -2.4836 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
  7 36  1  0
  7 37  1  0
  8 38  1  6
 10 39  1  6
 12 40  1  0
 16 41  1  0
 16 42  1  0
 18 43  1  0
 21 44  1  6
 22 45  1  0
 23 46  1  1
 24 47  1  0
M  CHG  1   2   1
M  END

HEADER    PROTEIN                                 22-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUL-20         0                                  
HETATM    1  O   UNK     0    8664.3008662.989   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0    8667.6448662.973   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0    8668.5938666.452   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0    8669.9288665.679   0.000  0.00  0.00           S+1
HETATM    5  C   UNK     0    8671.2628666.452   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8669.9288664.137   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8672.6018665.679   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8673.9358666.452   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0    8675.2708665.679   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0    8666.0038666.601   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0    8665.2338664.231   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8666.7738664.231   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8667.2498665.696   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8659.4808666.657   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0    8659.0048665.192   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0    8660.0358664.048   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0    8661.5418664.368   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0    8662.0178665.832   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8660.9868666.977   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0    8663.4248666.459   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0    8663.2638667.990   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0    8661.7568668.310   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0    8658.4498667.801   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0    8664.7578665.689   0.000  0.00  0.00           C+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3    4   13                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    7                                                       
CONECT    6    4                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10   13   24                                                       
CONECT   11   12    1   24                                                  
CONECT   12   11   13    2                                                  
CONECT   13   12   10    3                                                  
CONECT   14   19   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   19   20   17                                                  
CONECT   19   18   14   22                                                  
CONECT   20   21   18   24                                                  
CONECT   21   22   20                                                       
CONECT   22   21   19                                                       
CONECT   23   14                                                            
CONECT   24   20   11   10                                                  
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0000988
HETATM    1  C1  UNL     1       3.333  -1.908  -0.423  1.00  0.00           C  
HETATM    2  S1  UNL     1       2.678  -0.663   0.597  1.00  0.00           S1+
HETATM    3  C2  UNL     1       3.628  -0.398   2.051  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.027   0.013   1.648  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.014   1.287   0.830  1.00  0.00           C  
HETATM    6  N1  UNL     1       6.354   1.679   0.445  1.00  0.00           N  
HETATM    7  C5  UNL     1       0.964  -0.738   0.875  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.130  -0.639  -0.367  1.00  0.00           C  
HETATM    9  O1  UNL     1      -1.233  -0.705  -0.080  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.796  -0.411  -1.312  1.00  0.00           C  
HETATM   11  N2  UNL     1      -3.190  -0.052  -1.215  1.00  0.00           N  
HETATM   12  C8  UNL     1      -3.858   0.541  -2.236  1.00  0.00           C  
HETATM   13  N3  UNL     1      -5.126   0.744  -1.835  1.00  0.00           N  
HETATM   14  C9  UNL     1      -5.262   0.293  -0.593  1.00  0.00           C  
HETATM   15  C10 UNL     1      -6.309   0.233   0.311  1.00  0.00           C  
HETATM   16  N4  UNL     1      -7.571   0.742  -0.065  1.00  0.00           N  
HETATM   17  N5  UNL     1      -6.062  -0.310   1.508  1.00  0.00           N  
HETATM   18  C11 UNL     1      -4.863  -0.796   1.876  1.00  0.00           C  
HETATM   19  N6  UNL     1      -3.833  -0.753   1.023  1.00  0.00           N  
HETATM   20  C12 UNL     1      -4.048  -0.213  -0.189  1.00  0.00           C  
HETATM   21  C13 UNL     1      -1.018   0.746  -1.881  1.00  0.00           C  
HETATM   22  O2  UNL     1      -0.659   0.418  -3.206  1.00  0.00           O  
HETATM   23  C14 UNL     1       0.227   0.739  -1.006  1.00  0.00           C  
HETATM   24  O3  UNL     1       1.387   0.909  -1.719  1.00  0.00           O  
HETATM   25  H1  UNL     1       3.043  -1.851  -1.481  1.00  0.00           H  
HETATM   26  H2  UNL     1       4.440  -1.858  -0.392  1.00  0.00           H  
HETATM   27  H3  UNL     1       3.076  -2.948  -0.089  1.00  0.00           H  
HETATM   28  H4  UNL     1       3.146   0.395   2.686  1.00  0.00           H  
HETATM   29  H5  UNL     1       3.673  -1.293   2.705  1.00  0.00           H  
HETATM   30  H6  UNL     1       5.449  -0.805   1.031  1.00  0.00           H  
HETATM   31  H7  UNL     1       5.614   0.177   2.567  1.00  0.00           H  
HETATM   32  H8  UNL     1       4.557   2.092   1.459  1.00  0.00           H  
HETATM   33  H9  UNL     1       4.407   1.210  -0.071  1.00  0.00           H  
HETATM   34  H10 UNL     1       6.962   1.646   1.280  1.00  0.00           H  
HETATM   35  H11 UNL     1       6.702   1.184  -0.383  1.00  0.00           H  
HETATM   36  H12 UNL     1       0.677   0.085   1.561  1.00  0.00           H  
HETATM   37  H13 UNL     1       0.667  -1.679   1.402  1.00  0.00           H  
HETATM   38  H14 UNL     1       0.352  -1.443  -1.078  1.00  0.00           H  
HETATM   39  H15 UNL     1      -1.686  -1.328  -1.942  1.00  0.00           H  
HETATM   40  H16 UNL     1      -3.479   0.822  -3.218  1.00  0.00           H  
HETATM   41  H17 UNL     1      -7.670   1.773  -0.182  1.00  0.00           H  
HETATM   42  H18 UNL     1      -8.412   0.152  -0.233  1.00  0.00           H  
HETATM   43  H19 UNL     1      -4.764  -1.221   2.879  1.00  0.00           H  
HETATM   44  H20 UNL     1      -1.558   1.696  -1.833  1.00  0.00           H  
HETATM   45  H21 UNL     1      -0.527  -0.559  -3.274  1.00  0.00           H  
HETATM   46  H22 UNL     1       0.150   1.469  -0.188  1.00  0.00           H  
HETATM   47  H23 UNL     1       1.270   1.523  -2.484  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
CONECT    7    8   36   37
CONECT    8    9   23   38
CONECT    9   10
CONECT   10   11   21   39
CONECT   11   12   20
CONECT   12   13   13   40
CONECT   13   14
CONECT   14   15   15   20
CONECT   15   16   17
CONECT   16   41   42
CONECT   17   18   18
CONECT   18   19   43
CONECT   19   20   20
CONECT   21   22   23   44
CONECT   22   45
CONECT   23   24   46
CONECT   24   47
END

HMDB0000988
     RDKit          3D
S-Adenosylmethioninamine
 47 49  0  0  0  0  0  0  0  0999 V2000
    3.3327   -1.9078   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6779   -0.6631    0.5974 S   0  0  0  0  0  3  0  0  0  0  0  0
    3.6279   -0.3978    2.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0266    0.0127    1.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139    1.2873    0.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3541    1.6792    0.4451 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9644   -0.7375    0.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300   -0.6391   -0.3666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2327   -0.7048   -0.0796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965   -0.4107   -1.3120 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1904   -0.0520   -1.2149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8580    0.5413   -2.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1263    0.7444   -1.8351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2618    0.2925   -0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3088    0.2335    0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5713    0.7416   -0.0649 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0622   -0.3097    1.5084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8634   -0.7962    1.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8332   -0.7528    1.0227 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0480   -0.2130   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0181    0.7457   -1.8814 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6586    0.4185   -3.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268    0.7386   -1.0064 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3866    0.9089   -1.7189 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0433   -1.8513   -1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4403   -1.8581   -0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762   -2.9476   -0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457    0.3955    2.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6727   -1.2925    2.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4489   -0.8049    1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6139    0.1775    2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5567    2.0916    1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4065    1.2099   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9625    1.6462    1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7024    1.1842   -0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6770    0.0854    1.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672   -1.6789    1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3516   -1.4430   -1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856   -1.3279   -1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4794    0.8216   -3.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6701    1.7725   -0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4120    0.1523   -0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7641   -1.2207    2.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5580    1.6958   -1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273   -0.5587   -3.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1504    1.4689   -0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2697    1.5225   -2.4836 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
  7 36  1  0
  7 37  1  0
  8 38  1  6
 10 39  1  6
 12 40  1  0
 16 41  1  0
 16 42  1  0
 18 43  1  0
 21 44  1  6
 22 45  1  0
 23 46  1  1
 24 47  1  0
M  CHG  1   2   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(5-Deoxy-5-adenosyl)(3-aminopropyl)methylsulfonium	ChEBI
(5-Deoxy-5-adenosyl)(3-aminopropyl)methylsulfonium cation	ChEBI
(5-Deoxy-5-adenosyl)(3-aminopropyl)methylsulfonium salt	ChEBI
[1-(Adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl](3-aminopropyl)(methyl)sulfonium	ChEBI
S-Adenosyl-(5')-3-methylthiopropylamine	ChEBI
S-Adenosyl-3-methylthiopropylamine	ChEBI
S-Adenosyl 3-(methylthio)propylamine	Kegg
S-Adenosyl 3-(methylsulfanyl)propylamine	Kegg
Decarboxy-adomet	Kegg
(5-Deoxy-5-adenosyl)(3-aminopropyl)methylsulphonium	Generator
(5-Deoxy-5-adenosyl)(3-aminopropyl)methylsulphonium cation	Generator
(5-Deoxy-5-adenosyl)(3-aminopropyl)methylsulphonium salt	Generator
[1-(Adenin-9-yl)-1,5-dideoxy-b-D-ribofuranos-5-yl](3-aminopropyl)(methyl)sulfonium	Generator
[1-(Adenin-9-yl)-1,5-dideoxy-b-D-ribofuranos-5-yl](3-aminopropyl)(methyl)sulphonium	Generator
[1-(Adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl](3-aminopropyl)(methyl)sulphonium	Generator
[1-(Adenin-9-yl)-1,5-dideoxy-β-D-ribofuranos-5-yl](3-aminopropyl)(methyl)sulfonium	Generator
[1-(Adenin-9-yl)-1,5-dideoxy-β-D-ribofuranos-5-yl](3-aminopropyl)(methyl)sulphonium	Generator
S-Adenosyl 3-(methylsulphanyl)propylamine	Generator
S--Adenosylmethioninamine	HMDB
(5-Deoxy-5-adenosyl)(3-aminopropyl) methylsulfonium salt	HMDB
DAdoMet	HMDB
Decarboxylated adomet	HMDB
Decarboxylated S-adenosylmethionine	HMDB
Decarboxylated sam	HMDB
S-Adenosyl-L-methioninamine	HMDB
S-5'-Deoxyadenosyl-(5')-3-methylthiopropylamine	HMDB
S-Adenosyl(5')-3-methylthiopropylamine	HMDB
(-)-S-Adenosyl-(5')-3-methylthiopropylamine	HMDB
(-)-S-Adenosyl-(5’)-3-methylthiopropylamine	HMDB
5'-[(3-Aminopropyl)methylsulfonio]-5'-deoxyadenosine	HMDB
5’-[(3-aminopropyl)methylsulfonio]-5’-deoxyadenosine	HMDB
S-Adenosyl-(5’)-3-methylthiopropylamine	HMDB
S-Adenosyl-L-methionamine	HMDB
S-Adenosylmethionamine	HMDB
S-Methyl-S-adenosyl homocysteamine	HMDB
S-Methyl-S-adenosylhomocysteamine	HMDB
S-Methyladenosylhomocysteamine	HMDB
S-Adenosylmethioninamine	HMDB

Chemical Formula

C₁₄H₂₃N₆O₃S

Average Molecular Weight

355.436

Monoisotopic Molecular Weight

355.155234322

IUPAC Name

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

Traditional Name

decarboxylated sam

CAS Registry Number

22365-13-5

SMILES

C[S+](CCCN)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N

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/t8-,10-,11-,14-,24?/m1/s1

InChI Key

ZUNBITIXDCPNSD-LSRJEVITSA-N

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

sulfonium compound (CHEBI:15625 )
adenosines (CHEBI:15625 )
Biogenic amines (C01137 )

Ontology

Physiological effect

Adverse health effect

Genetic disorder

Inborn errors of metabolism

Circulatory system disorder

Blood and lymphatic system disorder

Hypermethioninemia

Disposition

Biological location

Cellular substructure

Macromolecular complex

Blood

Cytoplasm

Ingestion

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Physical Properties

State

Solid

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 Spectral Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.27 g/L	ALOGPS
logP	10^(0.28) g/L	ALOGPS
logP	10^(-2.8) g/L	ChemAxon
logS	10^(-2.5) g/L	ALOGPS
pKa (Strongest Acidic)	12.45	ChemAxon
pKa (Strongest Basic)	10.09	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	145.33 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	90.4 m³·mol⁻¹	ChemAxon
Polarizability	36.97 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 Spectral Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+		31661259
DarkChem	[M-H]-		31661259
AllCCS	[M+H]+	180.953	32859911
AllCCS	[M-H]-	176.998	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
S-Adenosylmethioninamine,1TMS,#1	C[S+](CCCN)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	3204.9	Semi standard non polar	https://arxiv.org/abs/1905.12712
S-Adenosylmethioninamine,1TMS,#2	C[S+](CCCN)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	3208.5	Semi standard non polar	https://arxiv.org/abs/1905.12712
S-Adenosylmethioninamine,1TMS,#3	C[S+](CCCN[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O	3262.2	Semi standard non polar	https://arxiv.org/abs/1905.12712
S-Adenosylmethioninamine,1TMS,#4	C[S+](CCCN)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	3265.7	Semi standard non polar	https://arxiv.org/abs/1905.12712
S-Adenosylmethioninamine,2TMS,#1	C[S+](CCCN)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3152.0	Semi standard non polar	https://arxiv.org/abs/1905.12712
S-Adenosylmethioninamine,2TMS,#2	C[S+](CCCN[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	3197.7	Semi standard non polar	https://arxiv.org/abs/1905.12712
S-Adenosylmethioninamine,2TMS,#3	C[S+](CCCN)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	3210.2	Semi standard non polar	https://arxiv.org/abs/1905.12712
S-Adenosylmethioninamine,2TMS,#4	C[S+](CCCN[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	3204.1	Semi standard non polar	https://arxiv.org/abs/1905.12712
S-Adenosylmethioninamine,2TMS,#5	C[S+](CCCN)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	3207.0	Semi standard non polar	https://arxiv.org/abs/1905.12712
S-Adenosylmethioninamine,2TMS,#6	C[S+](CCCN[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	3276.1	Semi standard non polar	https://arxiv.org/abs/1905.12712
S-Adenosylmethioninamine,2TMS,#7	C[S+](CCCN([Si](C)(C)C)[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O	3313.4	Semi standard non polar	https://arxiv.org/abs/1905.12712
S-Adenosylmethioninamine,2TMS,#8	C[S+](CCCN)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	3190.9	Semi standard non polar	https://arxiv.org/abs/1905.12712
S-Adenosylmethioninamine,1TBDMS,#1	C[S+](CCCN)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3420.2	Semi standard non polar	https://arxiv.org/abs/1905.12712
S-Adenosylmethioninamine,1TBDMS,#2	C[S+](CCCN)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3423.9	Semi standard non polar	https://arxiv.org/abs/1905.12712
S-Adenosylmethioninamine,1TBDMS,#3	C[S+](CCCN[Si](C)(C)C(C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O	3477.5	Semi standard non polar	https://arxiv.org/abs/1905.12712
S-Adenosylmethioninamine,1TBDMS,#4	C[S+](CCCN)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	3456.9	Semi standard non polar	https://arxiv.org/abs/1905.12712
S-Adenosylmethioninamine,2TBDMS,#1	C[S+](CCCN)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3574.2	Semi standard non polar	https://arxiv.org/abs/1905.12712
S-Adenosylmethioninamine,2TBDMS,#2	C[S+](CCCN[Si](C)(C)C(C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3612.4	Semi standard non polar	https://arxiv.org/abs/1905.12712
S-Adenosylmethioninamine,2TBDMS,#3	C[S+](CCCN)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	3577.5	Semi standard non polar	https://arxiv.org/abs/1905.12712
S-Adenosylmethioninamine,2TBDMS,#4	C[S+](CCCN[Si](C)(C)C(C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3615.1	Semi standard non polar	https://arxiv.org/abs/1905.12712
S-Adenosylmethioninamine,2TBDMS,#5	C[S+](CCCN)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3576.0	Semi standard non polar	https://arxiv.org/abs/1905.12712
S-Adenosylmethioninamine,2TBDMS,#6	C[S+](CCCN[Si](C)(C)C(C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	3656.0	Semi standard non polar	https://arxiv.org/abs/1905.12712
S-Adenosylmethioninamine,2TBDMS,#7	C[S+](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O	3692.0	Semi standard non polar	https://arxiv.org/abs/1905.12712
S-Adenosylmethioninamine,2TBDMS,#8	C[S+](CCCN)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	3546.7	Semi standard non polar	https://arxiv.org/abs/1905.12712

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - S-Adenosylmethioninamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-06wi-7923000000-45e056b479c0e2cba364	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-Adenosylmethioninamine GC-MS (2 TMS) - 70eV, Positive	splash10-00ai-8291700000-8e1b09746b1c704e209f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-Adenosylmethioninamine 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 - S-Adenosylmethioninamine 10V, Positive-QTOF	splash10-000i-0904000000-5a1b6a3a878c0630e6ea	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Adenosylmethioninamine 20V, Positive-QTOF	splash10-000i-1900000000-70103a635ebc7c51a985	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Adenosylmethioninamine 40V, Positive-QTOF	splash10-000i-3900000000-65b9306b33b0ffc5e9fc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Adenosylmethioninamine 10V, Positive-QTOF	splash10-052r-0916000000-8fc88153f214f58b3dc2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Adenosylmethioninamine 20V, Positive-QTOF	splash10-000i-0900000000-8c8ee467ecf1a037a37b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Adenosylmethioninamine 40V, Positive-QTOF	splash10-05mx-7900000000-b79675da812011642f0b	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Methionine Metabolism
Spermidine and Spermine Biosynthesis		Not Available
Cystathionine Beta-Synthase Deficiency		Not Available
Hypermethioninemia		Not Available
S-Adenosylhomocysteine (SAH) Hydrolase Deficiency		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

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

FDB022353

KNApSAcK ID

Not Available

Chemspider ID

388529

KEGG Compound ID

C01137

BioCyc ID

S-ADENOSYLMETHIONINAMINE

BiGG ID

36895

Wikipedia Link

S-Adenosylmethioninamine

METLIN ID

3501

PubChem Compound

439415

PDB ID

Not Available

ChEBI ID

15625

Food Biomarker Ontology

Not Available

VMH ID

AMETAM

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Pegg, Anthony E. Assay of aminopropyltransferases. Methods in Enzymology (1983), 94(Polyamines), 260-5.

Material Safety Data Sheet (MSDS)

Not Available

General References

Fontecave M, Atta M, Mulliez E: S-adenosylmethionine: nothing goes to waste. Trends Biochem Sci. 2004 May;29(5):243-9. [PubMed:15130560 ]

Enzymes

Enzyme Details

1. Spermine synthase

General function:: Involved in spermine synthase activity
Specific function:: Catalyzes the production of spermine from spermidine and decarboxylated S-adenosylmethionine (dcSAM).
Gene Name:: SMS
Uniprot ID:: P52788
Molecular weight:: 35278.2

Reactions

S-Adenosylmethioninamine + Spermidine → 5'-Methylthioadenosine + Spermine	details

Enzyme Details

2. Spermidine synthase

General function:: Involved in catalytic activity
Specific function:: Catalyzes the production of spermidine from putrescine and decarboxylated S-adenosylmethionine (dcSAM). Has a strong preference for putrescine as substrate, and has very low activity towards 1,3-diaminopropane. Has extremely low activity towards spermidine.
Gene Name:: SRM
Uniprot ID:: P19623
Molecular weight:: 33824.455

Reactions

S-Adenosylmethioninamine + Putrescine → 5'-Methylthioadenosine + Spermidine	details
S-Adenosylmethioninamine + Spermidine → 5'-Methylthioadenosine + Spermine	details
S-Adenosylmethioninamine + Cadaverine → 5'-Methylthioadenosine + Aminopropylcadaverine	details

Enzyme Details

3. S-adenosylmethionine decarboxylase proenzyme

General function:: Involved in adenosylmethionine decarboxylase activity
Specific function:: Not Available
Gene Name:: AMD1
Uniprot ID:: P17707
Molecular weight:: 21301.015

Reactions

S-Adenosylmethionine + Hydrogen Ion → S-Adenosylmethioninamine + Carbon dioxide	details

Showing metabocard for S-Adenosylmethioninamine (HMDB0000988)

MOL for HMDB0000988 (S-Adenosylmethioninamine)

3D MOL for HMDB0000988 (S-Adenosylmethioninamine)

3D SDF for HMDB0000988 (S-Adenosylmethioninamine)

3D-SDF for HMDB0000988 (S-Adenosylmethioninamine)

PDB for HMDB0000988 (S-Adenosylmethioninamine)

3D PDB for HMDB0000988 (S-Adenosylmethioninamine)

SMILES for HMDB0000988 (S-Adenosylmethioninamine)

INCHI for HMDB0000988 (S-Adenosylmethioninamine)

Structure for HMDB0000988 (S-Adenosylmethioninamine)

3D Structure for HMDB0000988 (S-Adenosylmethioninamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions

Reactions