Mrv0541 02231219322D          

 50 54  0  0  1  0            999 V2000
   16.3182   -4.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0426   -5.3309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7467   -4.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4711   -5.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1752   -4.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8996   -5.2608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6037   -4.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3281   -5.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0323   -4.7959    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1801   -7.5718    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1801   -8.3968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4656   -7.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4656   -8.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7512   -7.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7512   -8.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6091   -7.5718    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6091   -8.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8946   -8.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3236   -6.3343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3236   -7.1593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6091   -5.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8947   -6.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0384   -5.9396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7330   -6.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7376   -7.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3042   -5.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1648   -6.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1788   -9.2009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6050   -6.6979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8919   -8.0263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3182   -8.0403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1550   -4.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7444   -5.6632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7289   -9.2826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7289  -10.1497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4805   -8.8490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9774   -8.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4805  -10.5869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9774  -10.5869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2320   -9.2826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2320  -10.1497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4805  -11.4541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9835   -8.8490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9835  -10.5869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7364   -4.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4621   -5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6023   -4.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2262   -9.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9772   -7.9813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
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  4  3  1  0  0  0  0
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 50 38  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB023001

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H53NO11S/c1-17(4-9-24(34)33-14-15-45(40,41)42)21-7-8-22-20-6-5-18-16-19(10-12-31(18,2)23(20)11-13-32(21,22)3)43-30-27(37)25(35)26(36)28(44-30)29(38)39/h17-23,25-28,30,35-37H,4-16H2,1-3H3,(H,33,34)(H,38,39)(H,40,41,42)/t17-,18-,19?,20+,21-,22+,23+,25+,26+,27-,28+,30-,31+,32-/m1/s1

> <INCHI_KEY>
YRKZDONPVFEWNN-CNEWWJQRSA-N

> <FORMULA>
C32H53NO11S

> <MOLECULAR_WEIGHT>
659.828

> <EXACT_MASS>
659.333932233

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
71.24174916200681

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(1S,2S,7R,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-4-[(2-sulfoethyl)carbamoyl]butan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
0.7565979716693728

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.467423682017213

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9794414693784885

> <JCHEM_PKA_STRONGEST_BASIC>
0.08354493465931556

> <JCHEM_POLAR_SURFACE_AREA>
199.92

> <JCHEM_REFRACTIVITY>
161.36720000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(1S,2S,7R,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-4-[(2-sulfoethyl)carbamoyl]butan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023001

> <GENERIC_NAME>
(3alpha,5beta)-24-Oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-beta-D-glucopyranosiduronic acid

$$$$