Mrv1652309042000192D          

 27 29  0  0  0  0            999 V2000
10033.451410033.0860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10032.981910034.9408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10035.241810033.0776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10035.750210034.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10036.467110034.5267    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
10037.182010034.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10037.896910034.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10038.611910034.9408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10039.326810034.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10040.045810034.9408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10039.326810033.7010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10038.611910035.7665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10036.467110033.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10034.363910035.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10033.696510034.5358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10033.951410033.7512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10034.776310033.7512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10035.031210034.5358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10032.895610035.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10032.088710035.9328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10031.676310035.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10032.228310034.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10030.869310035.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10030.614410034.2623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10031.166410033.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10031.973310033.8207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10030.317310035.6598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  6  0  0  0
  9 11  2  0  0  0  0
  9 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 17  3  1  1  0  0  0
 18  4  1  6  0  0  0
 15  2  1  6  0  0  0
 16  1  1  1  0  0  0
 21 22  2  0  0  0  0
  2 19  1  0  0  0  0
  2 22  1  0  0  0  0
 21 23  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 22  1  0  0  0  0
 23 27  1  0  0  0  0
M  CHG  1   5   1
M  END
> <DATABASE_ID>
YMDB00438

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/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)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1

> <INCHI_KEY>
MEFKEPWMEQBLKI-AIRLBKTGSA-O

> <FORMULA>
C15H23N6O5S

> <MOLECULAR_WEIGHT>
399.445

> <EXACT_MASS>
399.145063566

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
40.370553374384066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.99

> <JCHEM_LOGP>
-5.318663457073791

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.444250657541687

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7027541004150226

> <JCHEM_PKA_STRONGEST_BASIC>
9.414366078981788

> <JCHEM_POLAR_SURFACE_AREA>
182.63000000000002

> <JCHEM_REFRACTIVITY>
96.2349

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
SAMe

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00438

> <GENERIC_NAME>
S-Adenosyl-L-methionine

> <SYNONYMS>
(3S)-5'-[(3-amino-3-carboxypropyl)methylsulfonio]-5'-deoxyadenosine, inner salt; [1-(adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl][(3S)-3-amino-3-carboxypropyl](methyl)sulfonium; 2-S-adenosyl-L-methionine; 5'-Deoxyadenosine-5'-L-methionine disulfate ditosylate; acylcarnitine; Ademetionine; adenosylmethionine; AdoMet; Donamet; L-S-Adenosylmethionine; S-(5'-Adenosyl)-L-methionine; S-(5'-deoxyadenosin-5'-yl)-L-methionine; S-adenosyl methionine; S-adenosyl-L-methionine; S-Adenosyl-L-Methionine Disulfate Tosylate; S-adenosyl-methionine; s-adenosylmethionine; SAM; SAM-e; SAMe

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