Mrv0541 02241215262D          

 28 30  0  0  0  0            999 V2000
    2.2027    1.4015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4012    1.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9207    1.9617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199    1.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199    0.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004    0.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3214    0.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4012    1.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2027    1.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8433    1.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7629    0.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9621    0.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5644    1.7219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5644    2.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9207   -1.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9207   -1.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418   -2.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418   -3.0836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5207   -0.1203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9207    0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418    0.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418   -0.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629   -1.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629   -1.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1636   -2.0422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5644   -2.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2027    2.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4816    3.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB020276

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC(CC2(O)C(CC3=CC(OC)=C(OC)C=C3)COC2=O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O7/c1-25-17-7-5-13(9-19(17)27-3)8-15-12-28-20(23)21(15,24)11-14-4-6-16(22)18(10-14)26-2/h4-7,9-10,15,22,24H,8,11-12H2,1-3H3

> <INCHI_KEY>
YFVZKLQNMNKWSB-UHFFFAOYSA-N

> <FORMULA>
C21H24O7

> <MOLECULAR_WEIGHT>
388.4111

> <EXACT_MASS>
388.152203122

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.652702688469084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.5759007109999996

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.032142988733847

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.939412131580635

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1112111780153855

> <JCHEM_POLAR_SURFACE_AREA>
94.45000000000002

> <JCHEM_REFRACTIVITY>
101.5719

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB020276

> <GENERIC_NAME>
Trachelogenin

$$$$