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>
FDB018165
> <DATABASE_NAME>
foodb
> <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
> <FOODB_ID>
FDB018165
> <GENERIC_NAME>
Distichonic acid B
$$$$