Mrv0541 02231219402D          

 43 47  0  0  1  0            999 V2000
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   30.0113  -16.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4402  -16.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5823  -16.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1533  -15.7131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5823  -13.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1533  -14.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0113  -18.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4402  -19.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8692  -18.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0113  -11.5880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0113  -14.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4537  -14.0916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.9237  -11.5681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8678   -9.5254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4388  -10.3505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2967  -15.3006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.5823  -15.7131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.8678  -15.3006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.8678  -14.4756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.7257  -17.7756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.7257  -16.9506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   31.4402  -18.1881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   32.1547  -17.7756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.5823  -14.0630    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.0113  -15.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1547  -16.9506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.8692  -16.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2967  -12.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2967  -12.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0113  -13.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7257  -12.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5823  -11.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7257  -12.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4632  -13.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.8678  -12.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.8678  -10.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1533  -11.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1533  -10.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 25  1  0  0  0  0
 22  2  1  6  0  0  0
  2 26  1  0  0  0  0
  3 22  1  0  0  0  0
  3 27  1  0  0  0  0
 18  4  1  1  0  0  0
 19  5  1  6  0  0  0
 25  6  1  6  0  0  0
  6 29  1  0  0  0  0
 20  7  1  1  0  0  0
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 23  9  1  1  0  0  0
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M  END
> <DATABASE_ID>
DB01698

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1

> <INCHI_KEY>
IKGXIBQEEMLURG-NVPNHPEKSA-N

> <FORMULA>
C27H30O16

> <MOLECULAR_WEIGHT>
610.5175

> <EXACT_MASS>
610.153384912

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.935772864711744

> <JCHEM_AVERAGE_POLARIZABILITY>
57.078103361322206

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
-0.8687609749999999

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.872507279445984

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372405087704667

> <JCHEM_PKA_STRONGEST_BASIC>
-3.676496932449043

> <JCHEM_POLAR_SURFACE_AREA>
265.52

> <JCHEM_REFRACTIVITY>
140.14509999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01698

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02824

> <DRUG_GROUPS>
approved; experimental; investigational

> <GENERIC_NAME>
Rutin

> <SYNONYMS>
3-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one; 3-Rhamnoglucosylquercetin; 3-Rutinosyl quercetin; Phytomelin; Quercetin 3-rutinoside; Quercetin-3-rutinoside; Rutin; Rutoside; Rutosido; Rutosidum; Sophorin; Vitamin P

> <PRODUCTS>
Rose Hips 500plus Nu Life; Vitamin C 300mg Plus Acerola Tab

> <SALTS>
Rutoside trihydrate

$$$$