Mrv1652309272007422D          

 26 28  0  0  0  0            999 V2000
10001.3653 9997.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.0792 9998.3327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1027 9997.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.673710000.3933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.388210000.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2446 9999.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.347510001.5797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.493310002.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.775310000.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.2459 9999.5988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5785 9999.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8334 9998.3292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.6584 9998.3292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.9133 9999.1138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.6736 9999.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9592 9999.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9592 9998.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.6736 9997.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3881 9998.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3881 9999.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.060610000.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.346110000.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.631610000.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.6316 9999.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.3460 9999.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.0606 9999.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  4  5  1  0  0  0  0
  7  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 11  1  0  0  0  0
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 15 16  2  0  0  0  0
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 19 20  2  0  0  0  0
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 21 22  2  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  2  0  0  0  0
 26 21  1  0  0  0  0
 22  7  1  0  0  0  0
 21  9  1  0  0  0  0
 13  1  1  1  0  0  0
 14 24  1  6  0  0  0
 12  3  1  1  0  0  0
  3 19  1  0  0  0  0
 15  4  1  0  0  0  0
 16  6  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB030072

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C(O)C=CC(C[C@H]2CO[C@@H]([C@H]2CO)C2=CC(OC)=C(O)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14-,15-,20+/m0/s1

> <INCHI_KEY>
MHXCIKYXNYCMHY-AUSJPIAWSA-N

> <FORMULA>
C20H24O6

> <MOLECULAR_WEIGHT>
360.401

> <EXACT_MASS>
360.1572885

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.04338248225902

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.3053103150000007

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.423199215868427

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.751300076356019

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6393326877037087

> <JCHEM_POLAR_SURFACE_AREA>
88.38000000000001

> <JCHEM_REFRACTIVITY>
97.1936

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lariciresinol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB030072

> <GENERIC_NAME>
(+)-lariciresinol

$$$$