34755
  -OEChem-02210610162D

 49 51  0     1  0  0  0  0  0999 V2000
    6.3326    1.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7178    3.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0474    2.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    0.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -4.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -3.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917   -0.1745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9423   -0.4852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9405   -1.4852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9889   -1.7925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4105    4.1642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0809    4.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4327    4.3738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -4.3525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.7431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7523    0.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7485   -2.0744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7735    5.8578    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0587    4.6966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025   -0.9825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3548    1.5191    0.0000 S   0  3  3  0  0  0  0  0  0  0  0  0
    6.2026    0.7032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9388    1.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4625    1.9157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -3.5478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987    2.7234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2658    3.5028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665    2.9599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4995    2.1805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035    1.2663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1364    0.4869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795   -0.0765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942   -0.7676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8425   -2.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -2.2317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9948    3.7042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.8578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.8578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2421    4.9638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0170    3.9138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182   -0.1520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3154   -1.8232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2 18  2  0  0  0  0
  2 19  1  0  0  0  0
  2 31  1  0  0  0  0
  3 20  2  0  0  0  0
  3 21  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5 27  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
 10  6  1  6  0  0  0
  6 27  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  1  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  1  0  0  0
 12 41  1  0  0  0  0
 13 21  1  6  0  0  0
 13 26  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  6  0  0  0
 14 43  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  2  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
M  CHG  2  24  -1  27   1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
34755

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQC4c+AAAABAAAAAAAAAAABAYgEAACwAAAAAAAABWAAAHgAA+AAIEATlPAgA+IcG1wgWTL/xBgGogIAAbLAQES2ooVABWIMQVEDIYBIPCEQeAPMCEAAA8CAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-methyl-sulfonio]butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-methyl-sulfonio]butanoate

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl-methyl-sulfonio]butanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl-methyl-sulfonio]butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-methyl-sulfonio]butanoate

> <PUBCHEM_NIST_INCHI>
InChI=1/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1/f/h17H2

> <PUBCHEM_OPENEYE_MF>
C15H22N6O5S

> <PUBCHEM_OPENEYE_MW>
398.439

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[S+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O

> <PUBCHEM_CACTVS_TPSA>
185.46

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_SUBSTANCE_ID>
176451

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
029908030

> <PUBCHEM_SUBSTANCE_SYNONYM>
(3S)-5'-((3-Amino-3-carboxylatopropyl)methylsulphonio)-5'-deoxyadenosine
23095-97-8
2613-02-7
28378-99-6
29908-03-0
5134-37-2
86522-35-2
86866-89-9
Active methionine
Ademetionine
Adenosine, 5'-(((3S)-3-amino-3-carboxypropyl)methylsulfonio)-5'-deoxy-, inner salt
Adenosine, 5'-((3-amino-3-carboxypropyl)methylsulfonio)-5'-deoxy-, inner salt, (3S)-
Adenosine, 5'-((L-3-amino-3-carboxypropyl)methylsulfonio)-5'-deoxy-, hydroxide, inner salt
Adenosylmethionine
AdoMet
CCRIS 7130
Donamet
EINECS 249-946-8
L-Methionine, S-adenosyl-
L-S-Adenosylmethionine
Methionine, S-adenosyl-
Methioninyladenylate
S-Adenosyl-L-methionine
S-Adenosylmethionine
SAMe

> <PUBCHEM_GENERIC_REGISTRY_NAME>
23095-97-8
2613-02-7
28378-99-6
29908-03-0
5134-37-2
86522-35-2
86866-89-9

> <PUBCHEM_XREF_EXT_ID>
029908030

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=029908030

> <PUBCHEM_CID_ASSOCIATIONS>
34755  1
34756  3

> <PUBCHEM_BONDANNOTATIONS>
11  22  5
12  23  5
13  21  6
14  17  6
2  18  8
2  19  8
3  20  8
3  21  8
10  6  6
7  20  8
7  8  8
7  9  8
8  18  8
9  19  8
9  21  8

$$$$