7a,12a-Dihydroxy-3-oxo-4-cholenoic acid.mol
Mrv0541 02231218322D
32 35 0 0 0 0 999 V2000
-2.5040 -2.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5040 -1.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7895 -1.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7895 -2.9126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0750 -2.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3606 -2.9126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3539 -2.5001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3539 -1.6751 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0684 -1.2626 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8530 -1.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3379 -0.8501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8530 -0.1826 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1079 0.6020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5888 1.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8844 2.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6993 2.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9149 0.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0684 -0.4376 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0684 0.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3539 -0.0251 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3606 -0.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3606 -1.2626 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0750 -1.6751 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0750 -0.8501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9949 2.9126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2184 1.5012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2184 -2.9126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3539 0.7999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0684 -2.9126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3606 -2.0876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3539 -0.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0684 -2.0876 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 2 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 1 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
1 27 2 0 0 0 0
20 28 1 6 0 0 0
7 29 1 6 0 0 0
22 30 1 6 0 0 0
8 31 1 1 0 0 0
9 32 1 6 0 0 0
M END
> <DATABASE_ID>
FDB022052
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)CC2=CC(=O)CC[C@]12C
> <INCHI_IDENTIFIER>
InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h10,13,16-20,22,26-27H,4-9,11-12H2,1-3H3,(H,28,29)/t13-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
> <INCHI_KEY>
ZZUMXQCSMJCDDC-DFQOQHGMSA-N
> <FORMULA>
C24H36O5
> <MOLECULAR_WEIGHT>
404.5396
> <EXACT_MASS>
404.256274262
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
45.67251982157674
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(4R)-4-[(1S,2R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]pentanoic acid
> <ALOGPS_LOGP>
2.17
> <JCHEM_LOGP>
2.6441609233333345
> <ALOGPS_LOGS>
-4.14
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
17.137674241562625
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.475011880124207
> <JCHEM_PKA_STRONGEST_BASIC>
-0.182516353258798
> <JCHEM_POLAR_SURFACE_AREA>
94.83
> <JCHEM_REFRACTIVITY>
110.58789999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.91e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(1S,2R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]pentanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022052
> <GENERIC_NAME>
7a,12a-Dihydroxy-3-oxo-4-cholenoic acid
$$$$