Tartaric acid.mol
  Mrv1652305271900292D          

 34 37  0  0  0  0            999 V2000
   -1.7151   -0.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4296   -1.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4296   -2.2042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1441   -2.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151   -2.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0006   -2.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862   -2.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283   -2.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283   -1.3792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1428   -0.9667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9274   -1.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4123   -0.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9274    0.1132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1823    0.8979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9792    1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1927    1.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9896    2.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5990    1.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1428   -0.1417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1428    0.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283    0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862   -0.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862   -0.9667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0006   -1.3792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0006   -0.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5730    1.5384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032    2.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8585   -2.2042    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4460   -1.4897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2710   -2.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5730   -1.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862   -1.7917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283   -0.5542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1428   -1.7917    0.0000 H   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
  3  4  1  6  0  0  0
  3  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  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  0  0  0  0
 14 18  1  6  0  0  0
 13 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
  1 24  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  1  0  0  0
 17 26  2  0  0  0  0
 17 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
  4 28  1  0  0  0  0
 23 32  1  6  0  0  0
  9 33  1  1  0  0  0
 10 34  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB022312

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2C[C@@H](CC[C@]12C)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O6S/c1-15(4-9-22(25)26)19-7-8-20-18-6-5-16-14-17(30-31(27,28)29)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21H,4-14H2,1-3H3,(H,25,26)(H,27,28,29)/t15-,16?,17-,18+,19-,20+,21+,23+,24-/m1/s1

> <INCHI_KEY>
AXDXVEYHEODSPN-YPLGJCPNSA-N

> <FORMULA>
C24H40O6S

> <MOLECULAR_WEIGHT>
456.636

> <EXACT_MASS>
456.254559702

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
51.263351469879616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-4-[(1S,2S,5R,10R,11S,14R,15R)-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
5.077056088666666

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.791043130867649

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3307192100664595

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
117.67309999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.20e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(1S,2S,5R,10R,11S,14R,15R)-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022312

> <GENERIC_NAME>
Sulfolithocholic acid

$$$$