Mrv1652309272007302D          

 32 35  0  0  0  0            999 V2000
 9999.6268 9999.6980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.054210000.5272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.4842 9997.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.1982 9997.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6268 9999.0959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6248 9997.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0542 9996.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.198210003.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2013 9999.6980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.771710002.1842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.201410002.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.486810001.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.486810000.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.201310000.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.484810003.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.770310003.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.055610003.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.055610002.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.770210001.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.484810002.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.627610002.1803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.913110001.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.913110000.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.627610000.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.342110000.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.342110001.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0549 9999.0948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3404 9998.6823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3404 9997.8572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.0549 9997.4448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.7694 9997.8572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.7694 9998.6823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 25  2  1  0  0  0  0
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 14 23  2  0  0  0  0
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 30 31  1  0  0  0  0
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 31 32  1  0  0  0  0
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 31  3  1  6  0  0  0
 30  7  1  1  0  0  0
 29  6  1  6  0  0  0
 28  5  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB016478

> <DATABASE_NAME>
foodb

> <SMILES>
OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1

> <INCHI_KEY>
JPUKWEQWGBDDQB-QSOFNFLRSA-N

> <FORMULA>
C21H20O11

> <MOLECULAR_WEIGHT>
448.3769

> <EXACT_MASS>
448.100561482

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.390885682724715

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
0.15873002566666658

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.869704355311086

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3723484229657545

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98109237118166

> <JCHEM_POLAR_SURFACE_AREA>
186.37

> <JCHEM_REFRACTIVITY>
107.29459999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
astragalin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB016478

> <GENERIC_NAME>
Astragalin

$$$$