Mrv0541 02241212532D
27 27 0 0 0 0 999 V2000
3.4367 -0.9398 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7222 -0.5273 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7222 0.2977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0078 -0.9398 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0078 -1.7648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2933 -0.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5788 -0.9398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2933 0.2977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1512 -0.5273 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8656 -0.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5801 -0.5273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8656 -1.7648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4367 -1.7648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1512 5.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1512 4.4227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8656 4.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5801 4.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2946 4.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2946 3.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5801 2.7727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8656 3.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5801 1.9477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8656 1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8656 0.7102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5801 0.2977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1512 0.2977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5801 5.2477 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 1 0 0 0
2 4 1 0 0 0 0
4 5 1 6 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
1 9 1 0 0 0 0
9 26 1 1 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
1 13 1 1 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
16 21 1 0 0 0 0
22 20 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
17 27 1 0 0 0 0
M END
> <DATABASE_ID>
FDB005075
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)O[C@H]([C@@H](O)[C@H](O)[C@H](O)C(O)=O)C(O)=O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C16H18O11/c1-26-9-6-7(2-4-8(9)17)3-5-10(18)27-14(16(24)25)12(20)11(19)13(21)15(22)23/h2-6,11-14,17,19-21H,1H3,(H,22,23)(H,24,25)/b5-3+/t11-,12-,13-,14+/m0/s1
> <INCHI_KEY>
JZRAOXRUPYISEN-GLJYKRHASA-N
> <FORMULA>
C16H18O11
> <MOLECULAR_WEIGHT>
386.3075
> <EXACT_MASS>
386.084911418
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_AVERAGE_POLARIZABILITY>
35.611338445641906
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R)-2,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}hexanedioic acid
> <ALOGPS_LOGP>
0.71
> <JCHEM_LOGP>
-0.5168156420000002
> <ALOGPS_LOGS>
-2.34
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.482487246102858
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.790498100310532
> <JCHEM_PKA_STRONGEST_BASIC>
-3.7314400175836715
> <JCHEM_POLAR_SURFACE_AREA>
191.04999999999995
> <JCHEM_REFRACTIVITY>
86.1502
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.78e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-2,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}hexanedioic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB005075
> <GENERIC_NAME>
2-trans-O-Feruloylglucaric acid
$$$$