Mrv0541 01231308592D
17 17 0 0 0 0 999 V2000
-4.3998 -0.1657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0672 -0.6507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8123 -1.4352 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9873 -1.4352 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7324 -0.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9478 -0.3957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5024 -2.1027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2972 -2.1027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8519 -0.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4650 -0.9478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9232 -1.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6377 -1.4330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6377 -2.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3521 -2.6705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9232 -2.6705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3521 -1.0205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1490 -1.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
1 5 1 0 0 0 0
5 6 1 0 0 0 0
4 7 1 1 0 0 0
3 8 1 6 0 0 0
2 9 1 1 0 0 0
9 10 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
12 16 1 1 0 0 0
5 17 1 0 0 0 0
17 16 1 0 0 0 0
M END
> <DATABASE_ID>
FDB018061
> <DATABASE_NAME>
foodb
> <SMILES>
C[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO7/c1-4(8(14)15)10-3-9(16)7(13)6(12)5(2-11)17-9/h4-7,10-13,16H,2-3H2,1H3,(H,14,15)/t4-,5+,6+,7-,9?/m0/s1
> <INCHI_KEY>
BDMCSTCUMFCYDF-MBGOVIFWSA-N
> <FORMULA>
C9H17NO7
> <MOLECULAR_WEIGHT>
251.2338
> <EXACT_MASS>
251.100501903
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_AVERAGE_POLARIZABILITY>
23.27917501871714
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}amino)propanoic acid
> <ALOGPS_LOGP>
-2.70
> <JCHEM_LOGP>
-4.8551150619356855
> <ALOGPS_LOGS>
-0.05
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.729807838380351
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4463695657412
> <JCHEM_PKA_STRONGEST_BASIC>
8.52822925252315
> <JCHEM_POLAR_SURFACE_AREA>
139.48000000000002
> <JCHEM_REFRACTIVITY>
53.3714
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.24e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}amino)propanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB018061
> <GENERIC_NAME>
N-(1-Deoxy-1-fructosyl)alanine
$$$$