Mrv2104 02212314202D          

 23 24  0  0  0  0            999 V2000
   -0.1116   -0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261   -1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261   -2.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1116   -2.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028   -2.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028   -1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1116    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1116   -3.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8260   -3.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028   -3.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028    0.4553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173    0.8678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0318    0.4553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7463    0.8678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7462    1.6928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0318    2.1054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3173    1.6928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0318    2.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4608    0.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4607    2.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028    2.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4609   -0.3695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1753    0.8679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  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
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  0  0  0  0
 12 11  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 12 13  1  0  0  0  0
 16 18  1  1  0  0  0
 15 20  1  6  0  0  0
 17 21  1  6  0  0  0
 14 19  1  1  0  0  0
 19 23  2  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002631

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(=C)C1CCC(CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=CC1

> <INCHI_IDENTIFIER>
InChI=1/C16H24O7/c1-8(2)10-5-3-9(4-6-10)7-22-16-13(19)11(17)12(18)14(23-16)15(20)21/h3,10-14,16-19H,1,4-7H2,2H3,(H,20,21)/t10?,11-,12-,13+,14-,16+/s2

> <INCHI_KEY>
USSVDYQHMLZFBY-NDDASSSGNA-N

> <FORMULA>
C16H24O7

> <MOLECULAR_WEIGHT>
328.361

> <EXACT_MASS>
328.152203113

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996224173760212

> <JCHEM_AVERAGE_POLARIZABILITY>
34.40854752066184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methoxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
0.4884803873333331

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.22755128298719

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5847715966694316

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6865000329172193

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
80.53569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methoxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$