1,3-Dicaffeoylquinic acid.mol
  Mrv2104 06072104232D          

 37 39  0  0  1  0            999 V2000
    1.1777   -2.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5902   -2.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1777   -3.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5902   -4.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152   -4.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8277   -3.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527   -3.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0652   -2.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527   -2.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8902   -2.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3027   -3.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1277   -3.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5402   -4.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3652   -4.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7777   -4.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7777   -3.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6027   -3.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3652   -2.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5402   -2.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152   -2.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8277   -2.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8906   -4.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621   -4.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333   -3.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375   -4.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2659   -4.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9656   -4.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940   -4.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3937   -4.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1221   -4.4346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3649   -5.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0645   -6.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6364   -6.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9368   -5.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614   -5.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2610   -5.4968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330   -5.4469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  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  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 19  1  0  0  0  0
  6 20  1  0  0  0  0
  2 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  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 27 34  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
  4 22  1  0  0  0  0
  4 35  1  0  0  0  0
  2  1  1  0  0  0  0
 20 21  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000512

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1CC(CC(OC(=O)\C=C\C2=CC(O)=C(O)C=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+

> <INCHI_KEY>
YDDUMTOHNYZQPO-FCXRPNKRSA-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>
49.82347179942785

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$