Mrv1652309112121032D          

 16 15  0  0  0  0            999 V2000
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    4.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    4.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257907

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CCC(=O)OC(=O)C(N)CS)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)15-8(14)5(10)3-16/h4-5,16H,1-3,9-10H2,(H,12,13)

> <INCHI_KEY>
IMWRWHDOCPANDP-UHFFFAOYSA-N

> <FORMULA>
C8H14N2O5S

> <MOLECULAR_WEIGHT>
250.27

> <EXACT_MASS>
250.062342733

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
24.181802754577184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-5-[(2-amino-3-sulfanylpropanoyl)oxy]-5-oxopentanoic acid

> <ALOGPS_LOGP>
-2.62

> <JCHEM_LOGP>
-3.652632658253494

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.091133476333534

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8465994621517048

> <JCHEM_PKA_STRONGEST_BASIC>
9.379918269337482

> <JCHEM_POLAR_SURFACE_AREA>
132.71

> <JCHEM_REFRACTIVITY>
56.3059

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-5-[(2-amino-3-sulfanylpropanoyl)oxy]-5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0257907

> <GENERIC_NAME>
(2S)-2-Amino-5-[(2R)-2-amino-3-sulfanylpropanoyl]oxy-5-oxopentanoic acid

$$$$