Mrv0541 05091313552D          

 34 34  0  0  0  0            999 V2000
    9.3390    9.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7989    8.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0689    7.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685    9.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583    9.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182    8.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    7.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081    8.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5288    7.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685    6.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680    8.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1786    6.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7989    6.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486    5.9113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2588    5.7554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3178    7.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4191    3.8845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9592    4.5082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6090    4.0404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6892    5.2877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2293    5.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3390    4.8200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9086    5.2877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5077    7.7823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    6.8468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6892    3.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7694    4.3522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0689    3.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9592    6.6909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0394    5.7554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5288    4.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8790    5.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  3  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 22 23  1  1  0  0  0
 24 21  1  0  0  0  0
 16 25  1  6  0  0  0
 26 18  2  0  0  0  0
 27 18  1  0  0  0  0
 19 28  1  1  0  0  0
 20 29  1  1  0  0  0
 21 30  1  1  0  0  0
 31 23  2  0  0  0  0
 32 23  1  0  0  0  0
 17 33  1  1  0  0  0
 24 33  1  6  0  0  0
 34 22  1  0  0  0  0
 34 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060119

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC[C@@H](O[C@@H]1O[C@H]([C@@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)C\C=C/CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H42O10/c1-2-3-10-14-17(33-24-21(30)19(28)20(29)22(34-24)23(31)32)16(25)13-11-8-6-4-5-7-9-12-15-18(26)27/h8,11,16-17,19-22,24-25,28-30H,2-7,9-10,12-15H2,1H3,(H,26,27)(H,31,32)/b11-8-/t16-,17-,19-,20+,21-,22-,24-/m1/s1

> <INCHI_KEY>
ZWDYIYOIBZOENK-YZGJGUBNSA-N

> <FORMULA>
C24H42O10

> <MOLECULAR_WEIGHT>
490.5843

> <EXACT_MASS>
490.277797564

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
53.69731495325395

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6R)-6-{[(6R,7R,9Z)-17-carboxy-7-hydroxyheptadec-9-en-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
2.8716152093333323

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.0047226017663915

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5610697846900985

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1766414169622132

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
122.71389999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6R)-6-{[(6R,7R,9Z)-17-carboxy-7-hydroxyheptadec-9-en-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0060119

> <GENERIC_NAME>
12-O-D-Glucuronoside-13-hydroxyoctadec-9Z-enoate

$$$$