Mrv1533007131514092D          

 47 47  0  0  0  0            999 V2000
   17.1473    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 13  1  0  0  0  0
 25 24  1  0  0  0  0
 28  1  1  0  0  0  0
 28  2  1  0  0  0  0
 28 14  2  0  0  0  0
 29  3  1  0  0  0  0
 29 15  1  0  0  0  0
 29 16  2  0  0  0  0
 30  4  1  0  0  0  0
 30 17  1  0  0  0  0
 30 18  2  0  0  0  0
 31  5  1  0  0  0  0
 31 19  1  0  0  0  0
 31 20  2  0  0  0  0
 32  6  1  0  0  0  0
 32 21  1  0  0  0  0
 32 22  2  0  0  0  0
 33  7  1  0  0  0  0
 33 23  1  0  0  0  0
 33 24  2  0  0  0  0
 34 25  1  0  0  0  0
 34 26  2  0  0  0  0
 35 26  1  0  0  0  0
 35 27  2  0  0  0  0
 36 27  1  0  0  0  0
 37 34  1  0  0  0  0
 37 36  2  0  0  0  0
 38 35  1  0  0  0  0
 39 37  1  0  0  0  0
 40 38  2  0  0  0  0
 41 38  1  0  0  0  0
 42  8  1  0  0  0  0
 42 36  1  0  0  0  0
 43 16  1  0  0  0  0
 44 18  1  0  0  0  0
 45 20  1  0  0  0  0
 46 22  1  0  0  0  0
 47 24  1  0  0  0  0
M  CHG  1  39  -1
M  END
> <DATABASE_ID>
CHEM041978

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=CC(=CC(OC)=C1[O-])C(O)=O)=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H56O4/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38(40)41)27-36(42-8)37(34)39/h14,16,18,20,22,24,26-27,39H,9-13,15,17,19,21,23,25H2,1-8H3,(H,40,41)/p-1/b29-16+,30-18+,31-20+,32-22+,33-24+

> <INCHI_KEY>
YSZSVGFMAJXGMQ-FRICUITQSA-M

> <FORMULA>
C38H55O4

> <MOLECULAR_WEIGHT>
575.855

> <EXACT_MASS>
575.410583831

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
71.44462015167531

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-carboxy-2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-6-methoxybenzen-1-olate

> <ALOGPS_LOGP>
8.36

> <JCHEM_LOGP>
11.196730511000004

> <ALOGPS_LOGS>
-6.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.94973344142635

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.123354778746248

> <JCHEM_PKA_STRONGEST_BASIC>
-4.903048193311705

> <JCHEM_POLAR_SURFACE_AREA>
69.59

> <JCHEM_REFRACTIVITY>
195.5644

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.51e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-carboxy-2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-6-methoxybenzenolate

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-methoxy-4-hydroxy-5-all-trans-hexaprenylbenzoate

$$$$