Mrv2104 06072104322D          

 23 23  0  0  0  0            999 V2000
    2.1160   -2.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015   -2.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870   -2.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015   -1.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870   -0.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870   -0.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015    0.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0398    1.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370    1.0772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1551   -0.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1983   -0.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1660    3.5522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1660    2.7272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8805    2.3147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8805    1.4897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1660    1.0772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1660    0.2522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4514    1.4897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4514    2.3147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7370    2.7272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5949    1.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3094    1.4897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5949    0.2522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  1  0  0  0
 15 21  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 18  9  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB001820

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)=CCCC(C)(O[C@@H]1[C@@H](O)[C@H](O)O[C@@H]([C@H]1O)C(O)=O)C=C

> <INCHI_IDENTIFIER>
InChI=1/C16H26O7/c1-5-16(4,8-6-7-9(2)3)23-12-10(17)13(14(19)20)22-15(21)11(12)18/h5,7,10-13,15,17-18,21H,1,6,8H2,2-4H3,(H,19,20)/t10-,11+,12-,13-,15+,16?/s2

> <INCHI_KEY>
GAROMEADKXWYDS-NKEGQNCWNA-N

> <FORMULA>
C16H26O7

> <MOLECULAR_WEIGHT>
330.377

> <EXACT_MASS>
330.167853177

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9995189417651665

> <JCHEM_AVERAGE_POLARIZABILITY>
34.51469049326058

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-4-[(3,7-dimethylocta-1,6-dien-3-yl)oxy]-3,5,6-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
1.1969313449999999

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.31643135007505

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7253862385284946

> <JCHEM_PKA_STRONGEST_BASIC>
-3.737151280885626

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
82.48729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-4-[(3,7-dimethylocta-1,6-dien-3-yl)oxy]-3,5,6-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$