Mrv0541 02231219302D          

 19 19  0  0  0  0            999 V2000
   24.0934  -14.2008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.1099  -13.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5224  -16.6758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2355  -14.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1725  -12.7718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9500  -15.4383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1725  -14.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6645  -13.3757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6645  -14.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3790  -14.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9350  -13.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5224  -14.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8080  -14.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5224  -15.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8080  -15.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9500  -14.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7600  -13.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2369  -14.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2369  -15.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4372

> <DATABASE_NAME>
t3db

> <SMILES>
NC(CSC1CC(O)C=CC1(O)CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H17NO6S/c12-7(10(16)17)5-19-8-3-6(13)1-2-11(8,18)4-9(14)15/h1-2,6-8,13,18H,3-5,12H2,(H,14,15)(H,16,17)

> <INCHI_KEY>
SPXVLTDISXZSFM-UHFFFAOYSA-N

> <FORMULA>
C11H17NO6S

> <MOLECULAR_WEIGHT>
291.321

> <EXACT_MASS>
291.077657971

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
27.82939123320438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-{[2-(carboxymethyl)-2,5-dihydroxycyclohex-3-en-1-yl]sulfanyl}propanoic acid

> <ALOGPS_LOGP>
-3.19

> <JCHEM_LOGP>
-3.891176269736174

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.208764334719689

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.93942479227327

> <JCHEM_PKA_STRONGEST_BASIC>
9.13420766816257

> <JCHEM_POLAR_SURFACE_AREA>
141.08

> <JCHEM_REFRACTIVITY>
68.53380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hawkinsin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4372

> <NAME>
Hawkinsin

> <CAS>
63224-90-8

> <SYNONYMS>
6-((2-Amino-2-carboxyethyl)thio)-1,4-dihydroxy-2-cyclohexene-1-acetic acid; S-[2-(Carboxymethyl)-2,5-dihydroxy-3-cyclohexen-1-yl]cysteine

> <TYPES>
Organic Compound; Amine; Ether; Food Toxin; Metabolite; Animal Toxin; Natural Compound

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