2.0
2015-09-08 17:48:40 -0600
2016-09-13 16:35:33 -0600
ECMDB24039
M2MDB006156
3a,4b,7a-Trihydroxy-5b-cholanoic acid
3a,4b,7a-Trihydroxy-5b-cholanoate
(4S)-4-[(1S,2R,5R,6R,7S,9R,10S,11S,15R)-5,6,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid
3,4,7-trihydroxycholanoic acid
logp
2.11
logs
-3.78
solubility
6.79e-02 g/l
logp
2.72
pka_strongest_acidic
4.6
pka_strongest_basic
-2.8
iupac
(4S)-4-[(1S,2R,5R,6R,7S,9R,10S,11S,15R)-5,6,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid
polar_surface_area
97.99
refractivity
110.56
polarizability
47.05
rotatable_bond_count
4
acceptor_count
5
donor_count
4
physiological_charge
-1
formal_charge
0
Specdb::CMs
9608
Specdb::CMs
37428
Specdb::CMs
167928
Specdb::CMs
1058327
Specdb::CMs
1058329
Specdb::CMs
1058332
Specdb::CMs
1058334
Specdb::CMs
1058336
Specdb::CMs
1058338
Specdb::CMs
1058340
Specdb::CMs
1058342
Specdb::CMs
1058344
Specdb::CMs
1058346
Specdb::CMs
1058347
Specdb::CMs
1058350
Specdb::CMs
1058352
Specdb::CMs
1058353
Specdb::CMs
1058356
Specdb::CMs
1058358
Specdb::CMs
1058360
Specdb::CMs
1058362
Specdb::CMs
1058364
Specdb::CMs
1058366
Specdb::CMs
1058367
Specdb::CMs
1058370
Specdb::MsMs
23915
Specdb::MsMs
23916
Specdb::MsMs
23917
Specdb::MsMs
30713
Specdb::MsMs
30714
Specdb::MsMs
30715
Specdb::MsMs
2820012
Specdb::MsMs
2820013
Specdb::MsMs
2820014
Specdb::MsMs
2889649
Specdb::MsMs
2889650
Specdb::MsMs
2889651