Mrv1652303062020182D          

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   -0.6348   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796    0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796   -1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9376    0.3052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7222    0.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222    1.3852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.9376    1.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2231    1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0637    1.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  9 35  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB021792

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1

> <INCHI_KEY>
MUOHJTRCBBDUOW-QXYWQCSFSA-N

> <FORMULA>
C24H32O8

> <MOLECULAR_WEIGHT>
448.5061

> <EXACT_MASS>
448.209718

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
48.13253863462879

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,10R,11S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
1.7977077730000004

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.216821230699406

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3003535897009564

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8838739528848581

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
111.91649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,10R,11S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB021792

> <GENERIC_NAME>
17b-Estradiol 3-glucuronide

$$$$