60145874
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1
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1
1
1
1
1
1
1
1
1
1
1
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2
-1
3
-1
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1
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5
255
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7.7331
8.5991
6.8671
12.9292
2.5369
9.4651
12.0632
6.001
3.403
11.1972
4.269
11.1972
4.269
10.3312
5.135
12.0632
9.4651
6.001
3.403
10.6603
4.8059
10.7297
9.9326
5.5335
4.7365
10.6603
11.7341
3.732
4.8059
13.4662
2
-0.095
0.405
0.405
-0.095
-0.095
-1.095
1.405
-1.095
1.405
-1.095
-1.095
-0.095
-0.095
0.405
0.405
0.405
-0.095
-0.095
0.405
-0.405
-0.405
0.8799
0.8799
0.8799
0.8799
-1.405
-1.405
-1.405
-1.405
0.215
0.215
5
6
12
13
10
11
0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
303
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
10
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
4
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371C0733C00000020000000000000000000000000000000000000000000000000000000001E00100800000828C180040008004002000800009008000000000000000000818000000200180000000040000610000000004300000000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
magnesium;(3S)-3-amino-4-hydroxy-4-oxo-butanoate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
magnesium;(3S)-3-amino-4-hydroxy-4-oxobutanoate
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
magnesium;(3S)-3-amino-4-hydroxy-4-oxobutanoate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
magnesium;(3S)-3-azanyl-4-oxidanyl-4-oxidanylidene-butanoate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
magnesium;(3S)-3-amino-4-hydroxy-4-keto-butyrate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/2C4H7NO4.Mg/c2*5-2(4(8)9)1-3(6)7;/h2*2H,1,5H2,(H,6,7)(H,8,9);/q;;+2/p-2/t2*2-;/m00./s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
RXMQCXCANMAVIO-CEOVSRFSSA-L
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
288.044407
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C8H12MgN2O8
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
288.49448
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C(C(C(=O)O)N)C(=O)[O-].C(C(C(=O)O)N)C(=O)[O-].[Mg+2]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C([C@@H](C(=O)O)N)C(=O)[O-].C([C@@H](C(=O)O)N)C(=O)[O-].[Mg+2]
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
207
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
288.044407
19
2
2
0
0
0
0
0
3
1