Mrv2104 03162212242D          

 26 26  0  0  0  0            999 V2000
   -4.7323    0.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7323   -0.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0179   -0.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0179   -1.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3034   -1.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5889   -1.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5889   -0.7581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8745   -1.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -1.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -0.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4455   -0.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4455    0.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2689    0.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2689    1.7169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834    0.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6979    0.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124    0.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1267    0.8920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124   -0.3456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1267   -0.7581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8413   -0.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8413    0.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1267   -1.5831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5557    0.8919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5557   -0.7581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9101   -1.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  4  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 18 17  1  0  0  0  0
 17 19  1  0  0  0  0
 20 23  1  1  0  0  0
 22 24  2  0  0  0  0
 21 25  2  0  0  0  0
 19 26  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB002370

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@@H]1C(COC(=O)CCCCCC(=O)CCCC=C)OC(=O)C(=O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C18H26O8/c1-2-3-5-8-12(19)9-6-4-7-10-14(20)25-11-13-15(21)16(22)17(23)18(24)26-13/h2,13,15-16,21-22H,1,3-11H2/t13?,15-,16+/s2

> <INCHI_KEY>
QELJIRCEZZTRKK-SZJYRJBINA-N

> <FORMULA>
C18H26O8

> <MOLECULAR_WEIGHT>
370.398

> <EXACT_MASS>
370.162767797

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00021444194477556944

> <JCHEM_AVERAGE_POLARIZABILITY>
38.588018899767114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(3S,4S)-3,4-dihydroxy-5,6-dioxooxan-2-yl]methyl 7-oxododec-11-enoate

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
2.0671882876666663

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.809362736324019

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.036388510729724

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7063693904572914

> <JCHEM_POLAR_SURFACE_AREA>
127.2

> <JCHEM_REFRACTIVITY>
90.03519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3S,4S)-3,4-dihydroxy-5,6-dioxooxan-2-yl]methyl 7-oxododec-11-enoate

> <JCHEM_VEBER_RULE>
0

$$$$