Mrv1652309092222042D
22 22 0 0 1 0 999 V2000
0.1904 -2.2254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9049 -2.6379 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1904 -3.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1904 -3.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5240 -4.2879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9049 -4.2879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9049 -1.8129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6194 -1.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3338 -1.8129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6194 -0.5754 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3545 -0.9499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9519 -0.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2069 0.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0319 0.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2868 -0.0904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0714 -0.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2430 -1.1524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6845 0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5130 1.0136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6194 -3.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3338 -2.6379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6194 -3.8754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
2 7 1 6 0 0 0
7 8 2 0 0 0 0
8 9 1 4 0 0 0
10 8 1 6 0 0 0
10 11 1 1 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
10 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
2 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0341162
> <DATABASE_NAME>
hmdb
> <SMILES>
[H][C@@](CC(O)=O)(N=C(O)[C@]1([H])CCCN1C(=O)CN)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C11H17N3O6/c12-5-8(15)14-3-1-2-7(14)10(18)13-6(11(19)20)4-9(16)17/h6-7H,1-5,12H2,(H,13,18)(H,16,17)(H,19,20)/t6-,7-/m0/s1
> <INCHI_KEY>
WDXLKVQATNEAJQ-BQBZGAKWSA-N
> <FORMULA>
C11H17N3O6
> <MOLECULAR_WEIGHT>
287.272
> <EXACT_MASS>
287.111735279
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
37
> <JCHEM_AVERAGE_POLARIZABILITY>
26.891088589191142
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-({[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)butanedioic acid
> <JCHEM_LOGP>
-4.244375884404438
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
4.347403056316175
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.305013735521896
> <JCHEM_PKA_STRONGEST_BASIC>
8.132866772493998
> <JCHEM_POLAR_SURFACE_AREA>
153.51999999999998
> <JCHEM_REFRACTIVITY>
64.84440000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)butanedioic acid
> <JCHEM_VEBER_RULE>
0
$$$$