Mrv1652303291819542D          

 37 41  0  0  0  0            999 V2000
10000.3694 9999.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0903 9996.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9440 9997.1166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6564 9998.3509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.3694 9997.1166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5178 9997.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8034 9997.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8034 9996.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5178 9996.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2323 9996.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2323 9997.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6569 9999.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9424 9998.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9424 9997.9434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.6569 9997.5310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.9440 9996.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6585 9996.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4136 9999.8040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.4635 9998.3559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.7718 9999.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.926110001.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.540710001.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.642710000.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.8737 9998.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.9374 9999.0863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.2207 9999.9742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.477210000.7584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.284510000.9285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10003.5792 9999.5301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.835410000.3144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10004.1301 9998.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.6410 9998.3559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.1560 9999.0233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3714 9998.7684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3714 9997.9434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.1560 9997.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.9645 9999.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
  8  2  1  0  0  0  0
 10 16  1  0  0  0  0
 17 15  1  0  0  0  0
 14  3  1  6  0  0  0
 15  4  1  1  0  0  0
 14 11  1  0  0  0  0
 18 26  1  0  0  0  0
 20 26  1  0  0  0  0
 20 29  1  0  0  0  0
 27 21  1  6  0  0  0
 28 22  1  1  0  0  0
 30 23  1  6  0  0  0
 24 31  1  0  0  0  0
 25 31  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  1  0  0  0
 32 33  1  0  0  0  0
 32 36  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 18  1  1  0  0  0
 32 19  1  6  0  0  0
 26 37  1  6  0  0  0
 12 34  1  0  0  0  0
 15 35  1  0  0  0  0
 35  5  1  6  0  0  0
 34  1  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0010333

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]12C[C@@H](O)[C@H](O[C@]3([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(26)21(24)33-23-19(29)17(27)18(28)20(32-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23+,24+/m1/s1

> <INCHI_KEY>
CZGFLAQOJPXVRV-FLVROIOLSA-N

> <FORMULA>
C24H32O9

> <MOLECULAR_WEIGHT>
464.511

> <EXACT_MASS>
464.20463261

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
48.303836993360676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(1S,10R,11S,13R,14R,15S)-5,13-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
1.220036613666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.321563192381923

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5470418792688974

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1633806628316394

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
113.54689999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(1S,10R,11S,13R,14R,15S)-5,13-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010333

> <GENERIC_NAME>
Estriol-17-glucuronide

$$$$