Mrv0541 02231219282D
25 26 0 0 1 0 999 V2000
10.7488 -10.0136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9238 -10.0136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1613 -9.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5113 -9.2991 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7488 -8.5846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9238 -8.5846 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5113 -10.7281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6863 -9.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5113 -7.8701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1613 -7.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7488 -7.1556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2240 -11.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3989 -11.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6365 -10.7281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9864 -10.7281 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.2240 -10.0136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3989 -10.0136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9864 -12.1570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.1613 -10.7281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9864 -9.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6365 -9.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2240 -8.5846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1613 -12.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7488 -12.8715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7488 -11.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
4 6 1 0 0 0 0
5 6 1 0 0 0 0
2 7 1 6 0 0 0
4 8 1 1 0 0 0
6 9 1 1 0 0 0
5 10 1 1 0 0 0
11 10 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 17 1 0 0 0 0
13 18 1 0 0 0 0
15 19 1 1 0 0 0
17 20 1 6 0 0 0
16 21 1 1 0 0 0
22 21 1 0 0 0 0
1 19 1 1 0 0 0
24 23 2 0 0 0 0
25 23 1 0 0 0 0
18 23 1 0 0 0 0
M END
> <DATABASE_ID>
FDB022943
> <DATABASE_NAME>
foodb
> <SMILES>
CC(=O)NC1=CO[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C14H23NO10/c1-5(18)15-6-4-23-7(2-16)10(20)13(6)25-14-12(22)11(21)9(19)8(3-17)24-14/h4,7-14,16-17,19-22H,2-3H2,1H3,(H,15,18)/t7-,8-,9+,10-,11+,12-,13-,14+/m1/s1
> <INCHI_KEY>
SXLFMZWGFIBWMJ-QTGWYDPFSA-N
> <FORMULA>
C14H23NO10
> <MOLECULAR_WEIGHT>
365.3331
> <EXACT_MASS>
365.132195961
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_AVERAGE_POLARIZABILITY>
33.971164858528816
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(2R,3S,4R)-3-hydroxy-2-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-yl]acetamide
> <ALOGPS_LOGP>
-2.20
> <JCHEM_LOGP>
-4.8973569370000005
> <ALOGPS_LOGS>
-0.45
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.742463325766312
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.112655725820758
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810837021616825
> <JCHEM_POLAR_SURFACE_AREA>
178.17
> <JCHEM_REFRACTIVITY>
79.18599999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.30e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[(4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4H-pyran-3-yl]acetamide
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022943
> <GENERIC_NAME>
2-(Acetylamino)-1,5-anhydro-2-deoxy-3-O-b-D-galactopyranosyl-D-arabino-hex-1-enitol
$$$$