Mrv1652310031620052D          

 51 56  0  0  1  0            999 V2000
    2.3965    0.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4645    2.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    2.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337    2.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372    1.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0257    0.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2111    0.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7995    2.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860    0.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019    0.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849    2.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3199    1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557    1.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084    1.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419    1.0493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1953    0.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5826    0.4933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8761    1.3197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5375    3.5143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0171    4.1545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2433    2.7436    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2025    4.0239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6821    4.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4287    2.6129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2565    0.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907    1.4503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1991    0.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552   -0.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421   -0.3478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3521    3.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3112    4.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7637    2.1034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675    4.5334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9762    5.4348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3900   -0.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1345    1.8422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934   -0.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9083    3.2531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053    1.5809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6141    2.4823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8145    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0523    1.1458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4414    1.2528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0460   -0.1892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1703    2.0905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8317    4.2851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4967    4.7946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9491    1.9728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7229    3.3837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7885    2.0925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107   -0.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
 11  2  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14 13  1  0  0  0  0
 15  5  1  0  0  0  0
 16 10  1  0  0  0  0
 15 16  1  1  0  0  0
 17  9  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  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
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 26  7  1  0  0  0  0
 26 11  1  0  0  0  0
 26 18  1  0  0  0  0
 27  9  1  0  0  0  0
 27 14  1  0  0  0  0
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 27 25  1  0  0  0  0
 28 10  1  0  0  0  0
 29 16  2  0  0  0  0
 19 30  1  1  0  0  0
 20 31  1  1  0  0  0
 21 32  1  1  0  0  0
 33 23  2  0  0  0  0
 34 23  1  0  0  0  0
 35 25  1  0  0  0  0
 36 12  1  0  0  0  0
 24 36  1  6  0  0  0
 37 17  1  0  0  0  0
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 38 22  1  0  0  0  0
 38 24  1  0  0  0  0
 39 11  1  0  0  0  0
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 41 13  1  0  0  0  0
 42 14  1  0  0  0  0
 15 43  1  6  0  0  0
 17 44  1  6  0  0  0
 18 45  1  1  0  0  0
 19 46  1  6  0  0  0
 20 47  1  6  0  0  0
 21 48  1  6  0  0  0
 22 49  1  1  0  0  0
 24 50  1  1  0  0  0
 51 25  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0010357

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]C1(O)O[C@@]2([H])CC11[C@]([H])(CCC1([H])C1([H])CCC3([H])CC([H])(CC[C@]3(C)[C@]21[H])O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@@]([H])(O)[C@@]1([H])O)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O11/c1-26-7-6-12(36-24-21(32)19(30)20(31)22(38-24)23(33)34)8-11(26)2-3-13-14-4-5-15(16(29)10-28)27(14)9-17(18(13)26)37-25(27)35/h11-15,17-22,24-25,28,30-32,35H,2-10H2,1H3,(H,33,34)/t11?,12?,13?,14?,15-,17+,18+,19-,20+,21-,22+,24-,25?,26+,27?/m1/s1

> <INCHI_KEY>
CGIURIOFMWUPSV-LKYXGHGMSA-N

> <FORMULA>
C27H40O11

> <MOLECULAR_WEIGHT>
540.606

> <EXACT_MASS>
540.257062108

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
55.78784035833173

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-{[(2S,14S,15R,16S)-18-hydroxy-2-(2-hydroxyacetyl)-14-methyl-17-oxapentacyclo[14.2.1.0^{1,5}.0^{6,15}.0^{9,14}]nonadecan-11-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.06

> <JCHEM_LOGP>
-0.07292754266666769

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.741194154970128

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.467244141237449

> <JCHEM_PKA_STRONGEST_BASIC>
-3.295415296838816

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999995

> <JCHEM_REFRACTIVITY>
127.77659999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-{[(2S,14S,15R,16S)-18-hydroxy-2-(2-hydroxyacetyl)-14-methyl-17-oxapentacyclo[14.2.1.0^{1,5}.0^{6,15}.0^{9,14}]nonadecan-11-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010357

> <GENERIC_NAME>
Tetrahydroaldosterone-3-glucuronide

$$$$