Isochlorogenic acid b
  Mrv2104 06072104242D          

 37 39  0  0  1  0            999 V2000
    2.8757   -0.9042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462   -0.0814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3002   -0.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8760    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2531    1.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4468   -0.9054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7270    1.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202   -5.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5535    0.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4517   -5.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5549   -1.3351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8711    1.5699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8750   -0.0792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1591    0.3338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5858    0.3325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1540    1.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869    1.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6667    1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708    2.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1616   -1.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7302    0.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1623   -2.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172   -0.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489   -3.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117   -0.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4482   -2.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988    0.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7345   -4.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8389   -0.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7341   -3.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1271    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4498   -5.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8401   -0.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624   -3.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4088   -0.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1663   -4.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1253   -1.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  1  0  0  0
  1 20  1  0  0  0  0
 14  2  1  6  0  0  0
  2 21  1  0  0  0  0
 15  3  1  1  0  0  0
  4 18  2  0  0  0  0
  5 18  1  0  0  0  0
  6 20  2  0  0  0  0
  7 21  2  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 24 26  1  0  0  0  0
 24 30  2  0  0  0  0
 24 34  1  0  0  0  0
 25 27  1  0  0  0  0
 25 31  2  0  0  0  0
 25 35  1  0  0  0  0
 28 30  1  0  0  0  0
 28 32  2  0  0  0  0
 29 31  1  0  0  0  0
 29 33  2  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000620

> <DATABASE_NAME>
phytohub

> <SMILES>
C[C@]1(C[C@@H](O)[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H](C1)OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H26O11/c1-26(25(34)35)12-20(31)24(37-23(33)9-5-15-3-7-17(28)19(30)11-15)21(13-26)36-22(32)8-4-14-2-6-16(27)18(29)10-14/h2-11,20-21,24,27-31H,12-13H2,1H3,(H,34,35)/b8-4+,9-5+/t20-,21-,24-,26-/m1/s1

> <INCHI_KEY>
KWDHTKPGVPXTCW-OKXQOVHHSA-N

> <FORMULA>
C26H26O11

> <MOLECULAR_WEIGHT>
514.483

> <EXACT_MASS>
514.147511657

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0176678564355268

> <JCHEM_AVERAGE_POLARIZABILITY>
50.3393746890996

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
3.7631652136666656

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.907579018831676

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.857039072417818

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2132830098053087

> <JCHEM_POLAR_SURFACE_AREA>
191.04999999999995

> <JCHEM_REFRACTIVITY>
129.7984

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,4R,5R)-3,4-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-5-hydroxy-1-methylcyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$