Mrv0541 01231308422D
19 19 0 0 0 0 999 V2000
-6.2020 0.4447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8694 -0.0403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6145 -0.8248 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7895 -0.8248 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5346 -0.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7500 0.2147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3046 -1.4923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0994 -1.4923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6541 0.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2672 -0.3374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7254 0.4149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7254 -0.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4399 -0.8226 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4399 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1543 -2.0601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7254 -2.0601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1543 -0.4101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9512 -0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0109 -0.8226 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
14 15 1 0 0 0 0
14 16 2 0 0 0 0
13 17 1 1 0 0 0
5 18 1 0 0 0 0
18 17 1 0 0 0 0
12 19 1 0 0 0 0
M END
> <DATABASE_ID>
FDB016994
> <DATABASE_NAME>
foodb
> <SMILES>
CC(O)[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C10H19NO8/c1-4(13)6(9(16)17)11-3-10(18)8(15)7(14)5(2-12)19-10/h4-8,11-15,18H,2-3H2,1H3,(H,16,17)/t4?,5-,6+,7-,8+,10?/m1/s1
> <INCHI_KEY>
JUBGLICOZRKBCO-KNWYLTHMSA-N
> <FORMULA>
C10H19NO8
> <MOLECULAR_WEIGHT>
281.2598
> <EXACT_MASS>
281.111066589
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
25.754821914341637
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}amino)butanoic acid
> <ALOGPS_LOGP>
-2.66
> <JCHEM_LOGP>
-5.403536004592391
> <ALOGPS_LOGS>
-0.05
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
10.667919232116164
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.773693430091643
> <JCHEM_PKA_STRONGEST_BASIC>
6.847751859581375
> <JCHEM_POLAR_SURFACE_AREA>
159.71
> <JCHEM_REFRACTIVITY>
59.3339
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.52e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}amino)butanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB016994
> <GENERIC_NAME>
N-(1-Deoxy-1-fructosyl)threonine
$$$$