Mrv1652309272007262D          

 24 25  0  0  0  0            999 V2000
 9998.9178 9999.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6327 9999.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3472 9999.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0634 9999.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.4936 9997.5233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.9218 9998.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.632710000.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.485910002.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.200810002.4766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.771010002.4766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4859 9998.7627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0581 9999.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.487310001.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.772810000.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.772810000.0003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.4873 9999.5879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.201810000.0003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.201810000.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.2074 9999.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.493010000.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7784 9999.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7784 9998.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.4929 9998.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.2074 9998.7626    0.0000 C   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
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 11  1  6  0  0  0
 15 12  1  6  0  0  0
 13  8  1  0  0  0  0
 17  1  1  1  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 24  6  1  0  0  0  0
 23  5  1  0  0  0  0
  4 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005192

> <DATABASE_NAME>
CDB

> <SMILES>
O[C@@H]1C=C(C[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)/b4-2+/t12-,13-,15-/m1/s1

> <INCHI_KEY>
QMPHZIPNNJOWQI-GDDAOPKQSA-N

> <FORMULA>
C16H16O8

> <MOLECULAR_WEIGHT>
336.296

> <EXACT_MASS>
336.084517475

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
32.32737808241103

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4R,5R)-5-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxycyclohex-1-ene-1-carboxylic acid

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
0.7866859976666667

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.208550231347209

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.937063432609867

> <JCHEM_PKA_STRONGEST_BASIC>
-3.378175780771425

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
82.4898

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-O-caffeoylshikimic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005192

> <GENERIC_NAME>
Dattelic acid

$$$$