1586
Mrv1652305271900322D
33 36 0 0 1 0 999 V2000
6.5590 -2.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0919 -2.5366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7049 2.9254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9996 1.5273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5410 -0.8436 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5410 -0.0186 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8265 -1.2561 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1122 -0.8436 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3614 -1.2617 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3215 0.2327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3547 -2.1210 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8265 0.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1122 -0.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8398 -2.1153 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3215 -1.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8030 -0.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0990 -2.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5968 -0.7963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5410 0.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5779 1.0169 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5831 -2.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3678 -0.4368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8148 -1.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8079 -2.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3851 1.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0270 1.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6415 1.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4487 2.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6109 -1.4999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4007 -1.5816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6836 -0.5137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9736 0.3352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3573 -2.7809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14 1 1 1 0 0 0
24 2 1 6 0 0 0
3 28 1 0 0 0 0
4 28 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 15 1 0 0 0 0
5 29 1 6 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 19 1 1 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 30 1 1 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 31 1 6 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
9 22 1 1 0 0 0
10 16 1 0 0 0 0
10 20 1 0 0 0 0
10 32 1 6 0 0 0
11 17 1 0 0 0 0
11 21 1 0 0 0 0
11 33 1 1 0 0 0
12 13 1 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
18 23 1 0 0 0 0
20 25 1 0 0 0 0
20 26 1 6 0 0 0
21 24 1 0 0 0 0
23 24 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
M END
> <DATABASE_ID>
LMDB00283
> <DATABASE_NAME>
LMDB
> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1
> <INCHI_KEY>
RUDATBOHQWOJDD-UZVSRGJWSA-N
> <FORMULA>
C24H40O4
> <MOLECULAR_WEIGHT>
392.572
> <EXACT_MASS>
392.292659768
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
68
> <JCHEM_AVERAGE_POLARIZABILITY>
46.424384430421426
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid
> <ALOGPS_LOGP>
3.01
> <JCHEM_LOGP>
3.7133055236666674
> <ALOGPS_LOGS>
-4.30
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
18.296339908541825
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.595945733487658
> <JCHEM_PKA_STRONGEST_BASIC>
-0.5356636301705279
> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999
> <JCHEM_REFRACTIVITY>
109.27379999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.97e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB00283
> <GENERIC_NAME>
Ursodeoxycholic acid
$$$$