Mrv0541 02241205112D          

 15 14  0  0  0  0            999 V2000
    9.9513    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
    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 S   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
    7.0934    3.2704    0.0000 S   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
    5.6645    3.2704    0.0000 C   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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.0329    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  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 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3079

> <DATABASE_NAME>
t3db

> <SMILES>
NC(CSCSCC(N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O4S2/c8-4(6(10)11)1-14-3-15-2-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)

> <INCHI_KEY>
JMQMNWIBUCGUDO-UHFFFAOYSA-N

> <FORMULA>
C7H14N2O4S2

> <MOLECULAR_WEIGHT>
254.327

> <EXACT_MASS>
254.039498326

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
26.095024000078215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-({[(2-amino-2-carboxyethyl)sulfanyl]methyl}sulfanyl)propanoic acid

> <ALOGPS_LOGP>
-3.81

> <JCHEM_LOGP>
-5.440650653830719

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.451310795312687

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6700230934918583

> <JCHEM_PKA_STRONGEST_BASIC>
9.430170568406892

> <JCHEM_POLAR_SURFACE_AREA>
126.64000000000001

> <JCHEM_REFRACTIVITY>
58.97330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-cysteine, S,S'-methylenebis-

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3079

> <NAME>
Djenkolic acid

> <CAS>
498-59-9

> <SYNONYMS>
3, 3'-Methylenedithiobis(2-aminopropanoic acid); 3,3'-(Methylenedithio)dialanine; 3,3'-Methylenedithiobis(2-aminopropanoic acid); b,b'-methylenedithiodialanine; Beta,beta'-methylenedithiodialanine; Djenkolate; L-djenkolate; L-Djenkolic acid; S,S'-methylenebis-L-Cysteine

> <TYPES>
Organic Compound; Amine; Ether; Plant Toxin; Natural Compound

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