Mrv0541 01291301382D
18 18 0 0 0 0 999 V2000
-7.2814 3.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6139 3.2026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8689 2.4180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6939 2.4180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9488 3.2026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7334 3.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9049 4.2645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1788 1.7505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3839 1.7505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8293 3.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4849 4.0174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2162 2.9054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4316 3.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8185 2.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0339 2.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4208 2.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6362 2.5662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5923 1.5043 0.0000 O 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 1 0 0 0
6 7 1 0 0 0 0
4 8 1 6 0 0 0
3 9 1 1 0 0 0
2 10 1 6 0 0 0
2 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
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
M END
> <DATABASE_ID>
FDB018062
> <DATABASE_NAME>
foodb
> <SMILES>
OC[C@H]1O[C@](O)(CNCCCC(O)=O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C10H19NO7/c12-4-6-8(15)9(16)10(17,18-6)5-11-3-1-2-7(13)14/h6,8-9,11-12,15-17H,1-5H2,(H,13,14)/t6-,8-,9+,10-/m1/s1
> <INCHI_KEY>
HUEOABWGBTXQNF-SFKDOBOXSA-N
> <FORMULA>
C10H19NO7
> <MOLECULAR_WEIGHT>
265.2604
> <EXACT_MASS>
265.116151967
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_AVERAGE_POLARIZABILITY>
26.147993141282377
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-({[(2R,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}amino)butanoic acid
> <ALOGPS_LOGP>
-2.41
> <JCHEM_LOGP>
-4.9015453775967
> <ALOGPS_LOGS>
-0.45
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.753916131565854
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.681305905962967
> <JCHEM_PKA_STRONGEST_BASIC>
8.657899929802488
> <JCHEM_POLAR_SURFACE_AREA>
139.48000000000002
> <JCHEM_REFRACTIVITY>
58.331900000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.38e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-({[(2R,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}amino)butanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB018062
> <GENERIC_NAME>
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose
$$$$