Showing metabocard for Decarboxy-SAM (MMDBc0030141)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:55:29 UTC
Update Date2022-08-31 17:40:04 UTC
Metabolite IDMMDBc0030141
Metabolite Identification
Common NameDecarboxy-SAM
DescriptiondcSAM is a member of the chemical class known as Purine Nucleosides and Analogues. These are compounds comprising a purine base attached to a sugar. [2-(Amino-oxy)ethyl](5'-deoxyadenosin-5'-yl)(methyl)sulphonium+ ++, the amino-oxy analogue of decarboxylated S-adenosylmethionine, is a potent irreversible inhibitor of Escherichia coli S-adenosylmethionine decarboxylase [Khomutov, Zavalova, Syrku, Artamonova & Khomutov (1983) Bioorg. (PMID 1872800 )
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f922ac8de30>


  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
Download

3D MOL for #<Metabolite:0x00007f922ac8de30>

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
Download

3D SDF for #<Metabolite:0x00007f922ac8de30>


  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>
MMDBc0030141

> <DATABASE_NAME>
MIME

> <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

$$$$
Download

3D-SDF for #<Metabolite:0x00007f922ac8de30>

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
Download

PDB for #<Metabolite:0x00007f922ac8de30>

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
Download

3D PDB for #<Metabolite:0x00007f922ac8de30>

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
Download

SMILES for #<Metabolite:0x00007f922ac8de30>

[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
Download

INCHI for #<Metabolite:0x00007f922ac8de30>

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
Download
Synonyms
ValueSource
S-Adenosyl 3-(methylsulfanyl)propylamineChEBI
S-Adenosyl 3-(methylsulphanyl)propylamineGenerator
S-Adenosyl 3-(methylthio)propylamineChEBI
Molecular FormulaC14H24N6O3S
Average Mass356.444
Monoisotopic Mass356.163059354
IUPAC Name{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}(3-azaniumylpropyl)methylsulfanium
Traditional NameS-adenosylmethioninaminium
CAS Registry NumberNot 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 KeyZUNBITIXDCPNSD-LSRJEVITSA-O