Mrv2104 04132311312D          

 31 34  0  0  0  0            999 V2000
    1.3883    3.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7432    3.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268    2.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8669    0.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010   -0.4861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8111   -1.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3351   -1.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1490   -1.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0452   -2.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -3.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2314   -2.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0584   -3.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2925   -2.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1064   -2.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6303   -1.6639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3962   -3.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0026   -1.3936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622    1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6992    1.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3877    2.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268    2.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992    1.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6622    1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8669    0.9234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3072    0.6285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3877    2.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432    3.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 15 19  1  0  0  0  0
  8 19  1  0  0  0  0
  5 20  2  0  0  0  0
 20 21  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  2  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 26 28  2  0  0  0  0
 25 29  2  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
  2 31  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002860

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1=C2C(C3OC(=O)C(=C)C3CC1)C(COC1OC(C(O)C(O)C1O)C(O)=O)=CC2=O

> <INCHI_IDENTIFIER>
InChI=1/C21H24O10/c1-7-3-4-10-8(2)20(28)30-17(10)13-9(5-11(22)12(7)13)6-29-21-16(25)14(23)15(24)18(31-21)19(26)27/h5,10,13-18,21,23-25H,2-4,6H2,1H3,(H,26,27)

> <INCHI_KEY>
CVUVAQDFJCOOPZ-UHFFFAOYNA-N

> <FORMULA>
C21H24O10

> <MOLECULAR_WEIGHT>
436.413

> <EXACT_MASS>
436.136946973

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9242410414473616e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
42.89497377458793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-({6-methyl-3-methylidene-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-9-yl}methoxy)oxane-2-carboxylic acid

> <JCHEM_LOGP>
-0.12314042733333257

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.227321787345774

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2439036250097226

> <JCHEM_PKA_STRONGEST_BASIC>
-3.68650003590785

> <JCHEM_POLAR_SURFACE_AREA>
159.82

> <JCHEM_REFRACTIVITY>
102.57509999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-({6-methyl-3-methylidene-2,7-dioxo-3aH,4H,5H,9aH,9bH-azuleno[4,5-b]furan-9-yl}methoxy)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$