1,5-Dicaffeoylquinic acid
  Mrv2104 06072104232D          

 37 39  0  0  1  0            999 V2000
    1.4404   -3.7005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0279   -2.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279   -4.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4404   -5.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2654   -5.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6780   -4.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5029   -4.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9154   -3.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5029   -2.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7404   -3.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1529   -4.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9780   -4.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3905   -5.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2154   -5.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -4.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4530   -4.4149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2154   -3.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6280   -2.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3904   -3.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655   -3.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6779   -2.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7408   -5.5666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123   -5.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0164   -4.3548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872   -5.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4157   -5.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1153   -5.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8437   -5.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5434   -5.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5146   -6.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2142   -6.9779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7861   -6.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0865   -6.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116   -5.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113   -6.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832   -6.3413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2718   -5.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 12 19  1  0  0  0  0
  6 20  1  0  0  0  0
  1 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 27 33  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 20 21  1  0  0  0  0
  6  7  1  0  0  0  0
  4 34  1  0  0  0  0
  4 22  1  0  0  0  0
 29 37  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000513

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@H]1CC(CC(OC(=O)\C=C\C2=CC=C(O)C(O)=C2)C1O)(OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20?,23?,25?/m0/s1

> <INCHI_KEY>
YDDUMTOHNYZQPO-AOHQRWFOSA-N

> <FORMULA>
C25H24O12

> <MOLECULAR_WEIGHT>
516.455

> <EXACT_MASS>
516.126776213

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0182367004001764

> <JCHEM_AVERAGE_POLARIZABILITY>
49.80468596797699

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.158230316666666

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.907564069574317

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.184533116763618

> <JCHEM_PKA_STRONGEST_BASIC>
-3.23256292481747

> <JCHEM_POLAR_SURFACE_AREA>
211.27999999999997

> <JCHEM_REFRACTIVITY>
126.76419999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$