Mrv0541 02231219322D          

 43 46  0  0  1  0            999 V2000
    8.1004   -8.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1004   -9.0556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8148   -9.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5293   -9.0556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5293   -8.2306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8148   -7.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2438   -9.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9582   -9.0556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.2438   -7.8181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6727   -7.8181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6727   -6.9931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9582   -6.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2438   -6.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4574   -8.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9423   -7.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4574   -6.7381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3858   -9.4681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7590   -6.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7123   -5.9535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1603   -5.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5193   -5.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7742   -4.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5812   -4.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2438   -8.6431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5293   -7.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9582   -7.4056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7590   -8.6385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1791   -6.5863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5490   -9.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6727   -9.4681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8361   -4.0411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6727  -10.2931    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0236  -11.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9861  -10.6217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4151  -10.3421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1333   -5.4389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8979   -3.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7049   -2.9133    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.4911   -3.3731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5718   -3.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6842   -2.1185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  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  5  1  0  0  0  0
  9 11  1  0  0  0  0
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 14 10  1  0  0  0  0
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 17 12  1  0  0  0  0
  2 18  1  6  0  0  0
 12 19  1  1  0  0  0
 17 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 25  1  6  0  0  0
  5 26  1  1  0  0  0
  9 27  1  1  0  0  0
 11 28  1  6  0  0  0
 17 29  1  6  0  0  0
  4 30  1  1  0  0  0
  8 31  1  6  0  0  0
 32 24  1  0  0  0  0
 33 31  1  0  0  0  0
 34 33  1  0  0  0  0
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 36 33  2  0  0  0  0
 37 24  2  0  0  0  0
 38 32  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 40  2  0  0  0  0
 43 40  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB023016

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CCC(=O)NCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H45NO9S2/c1-16(4-7-23(29)27-12-13-37(30,31)32)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)36-38(33,34)35/h16-22,24,28H,4-15H2,1-3H3,(H,27,29)(H,30,31,32)(H,33,34,35)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1

> <INCHI_KEY>
WTKQKSAFONWCMW-BJLOMENOSA-N

> <FORMULA>
C26H45NO9S2

> <MOLECULAR_WEIGHT>
579.767

> <EXACT_MASS>
579.253573423

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
61.856248886822506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid

> <ALOGPS_LOGP>
-0.61

> <JCHEM_LOGP>
-0.18348923577594745

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-0.6780694947038723

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.1501349608388223

> <JCHEM_PKA_STRONGEST_BASIC>
0.1258597687929397

> <JCHEM_POLAR_SURFACE_AREA>
167.29999999999995

> <JCHEM_REFRACTIVITY>
140.67079999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023016

> <GENERIC_NAME>
Taurochenodeoxycholate-7-sulfate

$$$$