Mrv0541 02241207502D
26 27 0 0 0 0 999 V2000
-2.3401 1.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3401 0.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6259 0.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9130 0.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9130 1.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6259 1.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6259 -0.5243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6259 2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8965 3.1651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1836 2.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5456 3.1376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2002 1.9238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2392 2.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9722 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0754 -1.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4190 -2.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3392 -2.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4410 -1.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2154 -0.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5222 -3.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1107 0.1046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2020 -0.8904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9969 -2.5252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8199 -2.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3401 -3.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1475 -1.7064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 7 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 8 1 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
11 13 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
17 18 1 0 0 0 0
17 23 1 0 0 0 0
18 19 1 0 0 0 0
18 22 1 0 0 0 0
19 21 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
M END
> <DATABASE_ID>
FDB008638
> <DATABASE_NAME>
foodb
> <SMILES>
COC(=O)NCC1=CC=C(OC2OC(C)C(OC(C)=O)C(O)C2O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C17H23NO8/c1-9-15(25-10(2)19)13(20)14(21)16(24-9)26-12-6-4-11(5-7-12)8-18-17(22)23-3/h4-7,9,13-16,20-21H,8H2,1-3H3,(H,18,22)
> <INCHI_KEY>
RHLFBIFJRZNCRZ-UHFFFAOYSA-N
> <FORMULA>
C17H23NO8
> <MOLECULAR_WEIGHT>
369.3664
> <EXACT_MASS>
369.142366717
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
37.35891317853393
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4,5-dihydroxy-6-(4-{[(methoxycarbonyl)amino]methyl}phenoxy)-2-methyloxan-3-yl acetate
> <ALOGPS_LOGP>
0.57
> <JCHEM_LOGP>
0.45355395299999973
> <ALOGPS_LOGS>
-2.00
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.648778886815464
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.251187238767415
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6916081753265075
> <JCHEM_POLAR_SURFACE_AREA>
123.55000000000001
> <JCHEM_REFRACTIVITY>
87.3319
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.68e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-6-(4-{[(methoxycarbonyl)amino]methyl}phenoxy)-2-methyloxan-3-yl acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB008638
> <GENERIC_NAME>
Niazicinin A
$$$$