Deoxycholic acid disulfate.mol
Mrv1652305231919102D
40 43 0 0 0 0 999 V2000
-2.4565 -2.0378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4565 -1.2128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7420 -0.8003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7420 -2.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0276 -2.0378 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3131 -2.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4014 -2.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4014 -1.2128 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1158 -0.8003 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9005 -1.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3854 -0.3878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9005 0.2796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1554 1.0643 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9702 1.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2659 1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0807 2.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6034 1.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1158 0.0247 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1158 0.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4014 0.4372 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3131 0.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3131 -0.8003 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0276 -1.2128 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0276 -0.3878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3764 2.8628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5999 1.4514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4014 1.2622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3131 1.6747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0994 2.3892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7256 0.9602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0276 2.0872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1710 -2.4503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8855 -2.0378 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.4730 -1.3233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2980 -2.7523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5999 -1.6253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0276 -2.8628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3131 -1.6253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4014 -0.3878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1158 -1.6253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
1 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 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 11 1 0 0 0 0
12 11 1 1 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
13 17 1 6 0 0 0
12 18 1 0 0 0 0
9 18 1 0 0 0 0
18 19 1 1 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
8 22 1 0 0 0 0
22 23 1 0 0 0 0
3 23 1 0 0 0 0
5 23 1 0 0 0 0
23 24 1 1 0 0 0
16 25 2 0 0 0 0
16 26 1 0 0 0 0
28 29 2 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
27 28 1 0 0 0 0
20 27 1 6 0 0 0
33 34 2 0 0 0 0
33 35 2 0 0 0 0
33 36 1 0 0 0 0
32 33 1 0 0 0 0
1 32 1 6 0 0 0
5 37 1 1 0 0 0
22 38 1 6 0 0 0
8 39 1 1 0 0 0
9 40 1 6 0 0 0
M END
> <DATABASE_ID>
FDB022168
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@H](C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@@H](CC[C@]12C)OS(O)(=O)=O)OS(O)(=O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C24H40O10S2/c1-14(4-9-22(25)26)18-7-8-19-17-6-5-15-12-16(33-35(27,28)29)10-11-23(15,2)20(17)13-21(24(18,19)3)34-36(30,31)32/h14-21H,4-13H2,1-3H3,(H,25,26)(H,27,28,29)(H,30,31,32)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
> <INCHI_KEY>
BYHNMIVTBIJJFZ-LLQZFEROSA-N
> <FORMULA>
C24H40O10S2
> <MOLECULAR_WEIGHT>
552.698
> <EXACT_MASS>
552.20628888
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
76
> <JCHEM_AVERAGE_POLARIZABILITY>
57.326629798755576
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-2,15-dimethyl-5,16-bis(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid
> <ALOGPS_LOGP>
-0.74
> <JCHEM_LOGP>
3.901230789666668
> <ALOGPS_LOGS>
-4.66
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
-1.0202870350743503
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.6515220233059642
> <JCHEM_POLAR_SURFACE_AREA>
164.5
> <JCHEM_REFRACTIVITY>
129.18039999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.22e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-2,15-dimethyl-5,16-bis(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022168
> <GENERIC_NAME>
Deoxycholic acid disulfate
$$$$