Mrv1652310031620042D          

 49 54  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  2  0  0  0  0  0  0  0  0  0
    1.8761    1.3197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7954   -2.6210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0283   -2.9247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9159   -1.8049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6182   -2.4122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3853   -2.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2694   -1.2924    0.0000 C   0  0  1  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
   -2.2551    1.3959    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
   -0.9421   -0.3478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4419   -3.1335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0923   -3.7408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6830   -1.5012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0318   -2.2034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5059   -3.5320    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
    0.4977   -1.5961    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
    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
   -0.6748   -3.4372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388   -3.2284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0365   -0.9887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1489   -2.1086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3771   -0.7799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973    0.3713    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  2  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
 26  1  1  1  0  0  0
 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
 27 15  1  0  0  0  0
 27 25  1  0  0  0  0
 28 10  1  0  0  0  0
 29 12  2  0  0  0  0
 30 16  2  0  0  0  0
 19 31  1  6  0  0  0
 20 32  1  1  0  0  0
 21 33  1  1  0  0  0
 34 23  2  0  0  0  0
 35 23  1  0  0  0  0
 36 17  1  0  0  0  0
 36 25  1  0  0  0  0
 37 22  1  0  0  0  0
 37 24  1  0  0  0  0
 24 38  1  6  0  0  0
 38 25  1  0  0  0  0
 39 13  1  0  0  0  0
 40 14  1  0  0  0  0
 15 41  1  6  0  0  0
 17 42  1  1  0  0  0
 18 43  1  6  0  0  0
 19 44  1  1  0  0  0
 20 45  1  6  0  0  0
 21 46  1  6  0  0  0
 22 47  1  1  0  0  0
 24 48  1  1  0  0  0
 49 25  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0010345

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@]12CC3(C([H])(O[C@]4([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)O1)[C@]([H])(CCC3([H])C1([H])CCC3=CC(=O)CC[C@]3(C)[C@@]21[H])C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C27H36O11/c1-26-7-6-12(29)8-11(26)2-3-13-14-4-5-15(16(30)10-28)27(14)9-17(18(13)26)36-25(27)38-24-21(33)19(31)20(32)22(37-24)23(34)35/h8,13-15,17-22,24-25,28,31-33H,2-7,9-10H2,1H3,(H,34,35)/t13?,14?,15-,17-,18-,19+,20+,21-,22+,24+,25?,26+,27?/m1/s1

> <INCHI_KEY>
OMRIQCUHVVBJKI-GYUQYEOYSA-N

> <FORMULA>
C27H36O11

> <MOLECULAR_WEIGHT>
536.574

> <EXACT_MASS>
536.225761979

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
54.532893820911404

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
0.08873892400000014

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.214098354705955

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.338716953284478

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2954153462875793

> <JCHEM_POLAR_SURFACE_AREA>
180.04999999999995

> <JCHEM_REFRACTIVITY>
127.57519999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010345

> <GENERIC_NAME>
Aldosterone 18-glucuronide

$$$$