Mrv1652309092223272D
19 19 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 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9049 -4.2879 0.0000 C 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
2.5168 1.3616 0.0000 O 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
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 1 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
14 16 2 0 0 0 0
10 16 1 0 0 0 0
2 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0341382
> <DATABASE_NAME>
hmdb
> <SMILES>
[H][C@@](CC(C)C)(N=C(O)[C@]1([H])CCC(O)=N1)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C11H18N2O4/c1-6(2)5-8(11(16)17)13-10(15)7-3-4-9(14)12-7/h6-8H,3-5H2,1-2H3,(H,12,14)(H,13,15)(H,16,17)/t7-,8-/m0/s1
> <INCHI_KEY>
XXSAFGVAPGOYNT-YUMQZZPRSA-N
> <FORMULA>
C11H18N2O4
> <MOLECULAR_WEIGHT>
242.275
> <EXACT_MASS>
242.126657068
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
35
> <JCHEM_AVERAGE_POLARIZABILITY>
24.98280453347369
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2S)-2-({hydroxy[(2S)-5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl]methylidene}amino)-4-methylpentanoic acid
> <JCHEM_LOGP>
1.3159589143009922
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
4.51288828552173
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6317744765804005
> <JCHEM_PKA_STRONGEST_BASIC>
2.0769639440339738
> <JCHEM_POLAR_SURFACE_AREA>
102.48000000000002
> <JCHEM_REFRACTIVITY>
60.10220000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({hydroxy[(2S)-5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl]methylidene}amino)-4-methylpentanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$