Mrv0541 09031315232D          

 24 25  0  0  0  0            999 V2000
    7.1447   -4.9499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3624   -3.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1488   -4.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322   -4.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291   -4.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7426   -3.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7790   -2.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125   -5.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5031   -5.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6959   -4.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  6  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
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  6  7  1  6  0  0  0
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  1  8  1  0  0  0  0
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 17 18  1  0  0  0  0
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 13 19  1  0  0  0  0
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 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01191

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CCC(CC1)C(C)(O)CO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H26O8/c1-8-3-5-9(6-4-8)16(2,22)7-23-15-12(19)10(17)11(18)13(24-15)14(20)21/h3,9-13,15,17-19,22H,4-7H2,1-2H3,(H,20,21)/t9?,10-,11-,12+,13-,15+,16?/m0/s1

> <INCHI_KEY>
QLUXQCRCCGIUTP-LVSORJHWSA-N

> <FORMULA>
C16H26O8

> <MOLECULAR_WEIGHT>
346.3728

> <EXACT_MASS>
346.162767808

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996688418642106

> <JCHEM_AVERAGE_POLARIZABILITY>
35.78815705792308

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-hydroxy-2-(4-methylcyclohex-3-en-1-yl)propoxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
-0.32317356666666786

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.220780996151245

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5291948774498123

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2318748907024637

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
82.28629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01191

> <NAME>
Uroterpenol-O-glucuronide

$$$$