Mrv1533007131513492D
26 26 0 0 1 0 999 V2000
-0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 2 0 0 0 0
4 2 2 0 0 0 0
6 1 1 0 0 0 0
6 2 1 0 0 0 0
6 5 2 0 0 0 0
7 3 1 0 0 0 0
8 5 1 0 0 0 0
8 7 2 0 0 0 0
9 4 1 0 0 0 0
11 10 1 0 0 0 0
12 10 1 0 0 0 0
13 11 1 0 0 0 0
14 7 1 0 0 0 0
15 8 1 0 0 0 0
16 9 2 0 0 0 0
10 17 1 6 0 0 0
18 12 2 0 0 0 0
19 12 1 0 0 0 0
20 13 2 0 0 0 0
21 13 1 0 0 0 0
22 9 1 0 0 0 0
11 22 1 1 0 0 0
23 2 1 0 0 0 0
24 4 1 0 0 0 0
10 25 1 6 0 0 0
11 26 1 6 0 0 0
M END
> <DATABASE_ID>
FDB007549
> <DATABASE_NAME>
foodb
> <SMILES>
[H]\C(=C(/[H])C1=CC(O)=C(O)C=C1)C(=O)O[C@]([H])(C(O)=O)[C@@]([H])(O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2-/t10-,11+/m1/s1
> <INCHI_KEY>
SWGKAHCIOQPKFW-ADAMHKFESA-N
> <FORMULA>
C13H12O9
> <MOLECULAR_WEIGHT>
312.23
> <EXACT_MASS>
312.048131966
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
34
> <JCHEM_AVERAGE_POLARIZABILITY>
27.400632642045238
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2S,3R)-2-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioic acid
> <ALOGPS_LOGP>
1.68
> <JCHEM_LOGP>
0.5979601859999999
> <ALOGPS_LOGS>
-2.58
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.484001795143949
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9580286110976193
> <JCHEM_PKA_STRONGEST_BASIC>
-4.3456129955412335
> <JCHEM_POLAR_SURFACE_AREA>
161.59
> <JCHEM_REFRACTIVITY>
69.7429
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.16e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-2-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB007549
> <GENERIC_NAME>
cis-Caftaric acid
$$$$