Mrv0541 02241200512D          

 39 44  0  0  1  0            999 V2000
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   18.3426   -6.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3458   -6.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1124   -5.5066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9872   -6.3735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6118   -9.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1818   -4.8127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3712   -3.3758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7214   -3.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4768   -4.0614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4625   -5.4902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3810   -7.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1300   -8.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3591   -8.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6488   -8.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5340   -7.4729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.4319   -7.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2010   -7.6280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8939   -8.7005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9231   -6.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7970   -8.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4577   -8.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3638   -9.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8787   -9.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6186   -9.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1340   -8.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6838   -6.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3477   -8.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9373   -5.5149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5044   -7.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3569   -4.8046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   17.1266   -4.0778    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8821   -4.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8977   -7.1781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 32  2  1  6  0  0  0
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M  END
> <DATABASE_ID>
FDB027497

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@]12CC3(C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)O1)C(CC[C@@H]3C(=O)CO)C1CCC3=CC(=O)CC[C@]3(C)C21

> <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-ACOLCOCVSA-N

> <FORMULA>
C27H36O11

> <MOLECULAR_WEIGHT>
536.5681

> <EXACT_MASS>
536.225761994

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
53.41552015383395

> <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,16R)-2-(2-hydroxyacetyl)-14-methyl-11-oxo-17-oxapentacyclo[14.2.1.0¹,⁵.0⁶,¹⁵.0⁹,¹⁴]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>
180.04999999999998

> <JCHEM_REFRACTIVITY>
127.57519999999995

> <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,16R)-2-(2-hydroxyacetyl)-14-methyl-11-oxo-17-oxapentacyclo[14.2.1.0¹,⁵.0⁶,¹⁵.0⁹,¹⁴]nonadec-9-en-18-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB027497

> <GENERIC_NAME>
Aldosterone 18-glucuronide

$$$$