HMDB04483.mol
Mrv0541 02231219562D
35 39 0 0 0 0 999 V2000
-0.6348 -0.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6348 -0.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0797 -1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7942 -0.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7942 -0.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0797 0.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5087 -1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2231 -0.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2231 -0.1073 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5087 0.3052 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9376 0.3052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9376 1.1302 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2231 1.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5087 1.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7222 0.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2071 0.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7222 1.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4927 -0.1073 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4926 -0.9323 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7781 -1.3448 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0637 -0.9323 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0635 -0.1077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7782 0.3052 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7782 1.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3492 -1.3448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2071 -1.3448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2071 0.3052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7781 -2.1698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7942 0.7177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9376 -0.5198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2231 0.7177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9772 2.1698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0238 1.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0637 1.5427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4927 1.5427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 0 0 0 0
4 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
9 11 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
14 10 1 0 0 0 0
11 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 12 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 18 1 0 0 0 0
23 24 1 1 0 0 0
21 25 1 1 0 0 0
19 26 1 1 0 0 0
18 27 1 6 0 0 0
20 28 1 6 0 0 0
10 29 1 6 0 0 0
11 30 1 6 0 0 0
9 31 1 1 0 0 0
17 32 2 0 0 0 0
2 25 1 0 0 0 0
12 33 1 1 0 0 0
24 34 2 0 0 0 0
24 35 1 0 0 0 0
M END
> <DATABASE_ID>
LMDB00455
> <DATABASE_NAME>
LMDB
> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C3CC[C@@]21[H]
> <INCHI_IDENTIFIER>
InChI=1S/C24H30O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-16,18-21,23,26-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,18+,19+,20-,21+,23-,24+/m1/s1
> <INCHI_KEY>
FJAZVHYPASAQKM-JBAURARKSA-N
> <FORMULA>
C24H30O8
> <MOLECULAR_WEIGHT>
446.4902
> <EXACT_MASS>
446.194067936
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_AVERAGE_POLARIZABILITY>
46.77478379122559
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,10R,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-5-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
1.92
> <JCHEM_LOGP>
2.361235478666667
> <ALOGPS_LOGS>
-3.17
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.216821222809472
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.300315342672925
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267622517834
> <JCHEM_POLAR_SURFACE_AREA>
133.51999999999998
> <JCHEM_REFRACTIVITY>
111.09419999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.03e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
estrone-3-glucuronide
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB00455
> <GENERIC_NAME>
Estrone glucuronide
$$$$