Mrv0541 02241221112D          

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    3.0105   -6.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256   -7.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611   -7.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6816   -7.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0172   -8.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376   -8.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1665   -7.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9870   -7.3293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8310   -6.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7226   -4.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095   -4.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810   -5.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  6  0  0  0
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M  END
> <DATABASE_ID>
FDB001444

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC=C(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(OC)=C2)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C27H34O11/c1-33-18-6-4-14(10-20(18)34-2)8-16-13-36-26(32)17(16)9-15-5-7-19(21(11-15)35-3)37-27-25(31)24(30)23(29)22(12-28)38-27/h4-7,10-11,16-17,22-25,27-31H,8-9,12-13H2,1-3H3/t16-,17+,22+,23+,24-,25+,27+/m0/s1

> <INCHI_KEY>
XOJVHLIYNSOZOO-SWOBOCGESA-N

> <FORMULA>
C27H34O11

> <MOLECULAR_WEIGHT>
534.5523

> <EXACT_MASS>
534.21011193

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
54.295389326608955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
1.169608473666667

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196043729445432

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20001489976324

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092354907191

> <JCHEM_POLAR_SURFACE_AREA>
153.37

> <JCHEM_REFRACTIVITY>
132.26109999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
arctiin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001444

> <GENERIC_NAME>
(-)-Arctiin

$$$$