Mrv0541 02231219282D
26 27 0 0 1 0 999 V2000
13.3578 -13.6175 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.3578 -14.4425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0723 -14.8550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.7868 -14.4425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.7868 -13.6175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0723 -13.2050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.0723 -12.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3578 -11.9675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6433 -13.2050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6433 -14.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5013 -14.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2157 -14.4425 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.9302 -14.8550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.6446 -14.4425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6446 -13.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9302 -13.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2157 -13.6175 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.9302 -12.3800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.5013 -13.2050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2157 -15.2675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9302 -15.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2157 -16.0925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6446 -11.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3591 -12.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6446 -11.1425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0723 -15.6800 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
5 6 1 0 0 0 0
6 1 1 0 0 0 0
6 7 1 1 0 0 0
7 8 1 0 0 0 0
1 9 1 1 0 0 0
2 10 1 1 0 0 0
4 11 1 1 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
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 12 1 0 0 0 0
16 18 1 0 0 0 0
17 19 1 6 0 0 0
12 20 1 6 0 0 0
13 21 1 6 0 0 0
21 22 1 0 0 0 0
18 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
3 26 1 6 0 0 0
M END
> <DATABASE_ID>
FDB022945
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@]1(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)OC=C(NC(C)=O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C14H23NO10/c1-5(18)15-6-4-23-8(3-17)13(9(6)19)25-14-12(22)11(21)10(20)7(2-16)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>
MIDRXTGJGROJRO-JFXDCXPESA-N
> <FORMULA>
C14H23NO10
> <MOLECULAR_WEIGHT>
365.3331
> <EXACT_MASS>
365.132195961
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_AVERAGE_POLARIZABILITY>
34.194984137431064
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(2R,3S,4R)-4-hydroxy-2-(hydroxymethyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-yl]acetamide
> <ALOGPS_LOGP>
-2.22
> <JCHEM_LOGP>
-4.8973569370000005
> <ALOGPS_LOGS>
-0.45
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.796701652459596
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.129610416417073
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083566743333
> <JCHEM_POLAR_SURFACE_AREA>
178.17
> <JCHEM_REFRACTIVITY>
79.18599999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.31e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[(4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,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>
FDB022945
> <GENERIC_NAME>
2-(Acetylamino)-1,5-anhydro-2-deoxy-4-O-b-D-galactopyranosyl-D-arabino-hex-1-enitol
$$$$