Mrv0541 02241209462D          

 24 25  0  0  0  0            999 V2000
    1.3476    0.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0075    0.1511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6811    0.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365    1.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103    1.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3093    0.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3093   -0.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468    0.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468    1.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5601    0.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461    0.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785   -0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426    0.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0440    0.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6215    0.6034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4228    0.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468   -0.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0708   -0.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2709   -0.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6963   -1.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2962   -1.7828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4468   -0.6006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9987    0.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7761    1.7828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB011251

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC(CO)(O1)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O8/c1-4-16(8-18)6-5-10(23-16)15(2,3)24-14-13(21)12(20)11(19)9(7-17)22-14/h4,9-14,17-21H,1,5-8H2,2-3H3

> <INCHI_KEY>
QSBRHMSGMHEVKB-UHFFFAOYSA-N

> <FORMULA>
C16H28O8

> <MOLECULAR_WEIGHT>
348.3887

> <EXACT_MASS>
348.178417872

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.687368223499355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2-[5-ethenyl-5-(hydroxymethyl)oxolan-2-yl]propan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-1.1489883979999997

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.171684504362737

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.206724535525094

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836827574

> <JCHEM_POLAR_SURFACE_AREA>
128.84

> <JCHEM_REFRACTIVITY>
83.00109999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-[5-ethenyl-5-(hydroxymethyl)oxolan-2-yl]propan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB011251

> <GENERIC_NAME>
trans-10-Hydroxylinalyl oxide 7-glucoside

$$$$