HMDB04026.mol
Mrv0541 02231219512D
27 30 0 0 0 0 999 V2000
-2.4797 -0.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4797 -1.8229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7652 -2.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0507 -1.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0507 -0.9979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7652 -0.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3363 -2.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3782 -1.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3782 -0.9979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3363 -0.5854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0927 -0.5854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0927 0.2396 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3782 0.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3363 0.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8773 -0.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3622 -0.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8773 0.4946 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1322 1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1789 1.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3782 -0.1729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0507 -0.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1941 -2.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3363 -1.4104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0927 -1.4104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5489 1.8626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9392 1.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1941 2.2354 0.0000 O 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
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 1 1 0 0 0 0
4 7 2 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
17 18 1 1 0 0 0
12 19 1 1 0 0 0
9 20 1 1 0 0 0
5 21 1 1 0 0 0
2 22 1 1 0 0 0
10 23 1 6 0 0 0
11 24 1 6 0 0 0
18 25 2 0 0 0 0
18 26 1 0 0 0 0
26 27 1 0 0 0 0
M END
> <DATABASE_ID>
LMDB00443
> <DATABASE_NAME>
LMDB
> <SMILES>
[H][C@@]12CC[C@H](C(=O)CO)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C
> <INCHI_IDENTIFIER>
InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3,14-18,22-23H,4-12H2,1-2H3/t14-,15-,16-,17-,18+,20-,21-/m0/s1
> <INCHI_KEY>
MOIQRAOBRXUWGN-WPWXJNKXSA-N
> <FORMULA>
C21H32O3
> <MOLECULAR_WEIGHT>
332.477
> <EXACT_MASS>
332.23514489
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
38.84067222316535
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-hydroxy-1-[(1S,2R,5S,10S,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]ethan-1-one
> <ALOGPS_LOGP>
3.22
> <JCHEM_LOGP>
2.764110406666668
> <ALOGPS_LOGS>
-3.87
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
18.20428950550382
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.864726507378414
> <JCHEM_PKA_STRONGEST_BASIC>
-1.397243649624536
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
95.45889999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.50e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
21-hydroxypregnenolone
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB00443
> <GENERIC_NAME>
21-Hydroxypregnenolone
$$$$