Mrv1652309272007332D
22 25 0 0 0 0 999 V2000
10002.5049 9999.8209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10002.504910001.4749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9999.652710002.3032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9997.515010000.2305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10000.3641 9997.7467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9997.5150 9998.5752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10000.365510000.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9999.6510 9999.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9999.6510 9998.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10000.3655 9998.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.0800 9998.9913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10001.0800 9999.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9999.652510001.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9998.938010001.0584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9998.938010000.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10000.367010001.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9998.2264 9999.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9998.2264 9998.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9998.9408 9998.5765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.077010001.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.791510000.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.791510001.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7 8 1 0 0 0 0
7 12 2 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
13 16 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
21 22 2 0 0 0 0
22 20 1 0 0 0 0
22 2 1 0 0 0 0
1 21 1 0 0 0 0
18 6 1 0 0 0 0
17 4 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
13 3 2 0 0 0 0
15 17 2 0 0 0 0
20 16 2 0 0 0 0
10 5 2 0 0 0 0
15 8 1 0 0 0 0
7 16 1 0 0 0 0
19 9 1 0 0 0 0
12 21 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB01679
> <DATABASE_NAME>
YMDB
> <SMILES>
OC1=CC2=C3C(OC(=O)C4=CC(O)=C(O)C(OC2=O)=C34)=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H
> <INCHI_KEY>
AFSDNFLWKVMVRB-UHFFFAOYSA-N
> <FORMULA>
C14H6O8
> <MOLECULAR_WEIGHT>
302.194
> <EXACT_MASS>
302.006267153
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
28
> <JCHEM_AVERAGE_POLARIZABILITY>
26.33823800600257
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
> <ALOGPS_LOGP>
1.59
> <JCHEM_LOGP>
2.315922418
> <ALOGPS_LOGS>
-2.57
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.223512033465745
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.538315807620176
> <JCHEM_PKA_STRONGEST_BASIC>
-4.79589214812241
> <JCHEM_POLAR_SURFACE_AREA>
133.52
> <JCHEM_REFRACTIVITY>
70.60760000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.23e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB01679
> <GENERIC_NAME>
Ellagic acid
> <SYNONYMS>
2,3,7,8-tetrahydroxy[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione; 4,4',5,5',6,6'-hexahydroxydiphenic acid 2,6,2',6'-dilactone; Alizarine Yellow; Benzoarate; Benzoaric acid; Elagostasine; Eleagate; Eleagic acid; Ellagate; Ellagic acid; Ellagic acid dihydrate; Ellagic acid hydrate; Ellagsaeure; Gallogen; Gallogen (VAN); Gallogen, astringent; Lagistase; Llagate; Llagic acid
$$$$