Mrv0541 05061310372D          

 20 19  0  0  0  0            999 V2000
    4.4783    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9072    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6217    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9072   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  2  1  0  0  0  0
 11  5  1  0  0  0  0
 12  4  1  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 18  9  1  0  0  0  0
 19 10  2  0  0  0  0
 20 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038753

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CC(NCCC(O)C(O)=O)C(O)=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18N2O8/c13-6(10(19)20)1-2-11-5(9(17)18)3-7(14)12-4-8(15)16/h5-7,11-14H,1-4H2,(H,15,16)(H,17,18)(H,19,20)

> <INCHI_KEY>
MQDGZZFOZKWSKP-UHFFFAOYSA-N

> <FORMULA>
C10H18N2O8

> <MOLECULAR_WEIGHT>
294.2585

> <EXACT_MASS>
294.106315562

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
27.509490958931508

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({1-carboxy-3-[(carboxymethyl)amino]-3-hydroxypropyl}amino)-2-hydroxybutanoic acid

> <ALOGPS_LOGP>
-2.60

> <JCHEM_LOGP>
-7.52201919387433

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.8405133408277763

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0840391313947957

> <JCHEM_PKA_STRONGEST_BASIC>
9.918997684349073

> <JCHEM_POLAR_SURFACE_AREA>
176.42

> <JCHEM_REFRACTIVITY>
61.8016

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({1-carboxy-3-[(carboxymethyl)amino]-3-hydroxypropyl}amino)-2-hydroxybutanoic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0038753

> <GENERIC_NAME>
Distichonic acid B

> <SYNONYMS>
Distichonic acid B

$$$$