Mrv0541 05061307432D          

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    5.7158    0.8250    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
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    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
    5.7158    3.3000    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
    1.4289    0.0000    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
    5.7158    2.4750    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    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
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    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM028372

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1O)C2C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H20O9/c31-11-12-7-16-22(14-3-1-5-18(32)24(14)28(36)26(16)20(34)8-12)23-15-4-2-6-19(33)25(15)29(37)27-17(23)9-13(30(38)39)10-21(27)35/h1-10,22-23,31-35H,11H2,(H,38,39)

> <INCHI_KEY>
PXSKWUOTHDALDG-UHFFFAOYSA-N

> <FORMULA>
C30H20O9

> <MOLECULAR_WEIGHT>
524.4744

> <EXACT_MASS>
524.110732238

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
50.35589987948661

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl]-4,5-dihydroxy-10-oxo-9,10-dihydroanthracene-2-carboxylic acid

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
6.599440942666666

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.220909861833272

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5278664910438846

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8721521825731795

> <JCHEM_POLAR_SURFACE_AREA>
172.58999999999997

> <JCHEM_REFRACTIVITY>
140.7141

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-[4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Sennidin C

> <CAS>
5355-93-1

$$$$