17-Hydroxy-pregnenolone sulfate.mol
Mrv0541 02231218312D
31 34 0 0 0 0 999 V2000
-1.1041 -0.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8185 -0.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8185 -1.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1041 -1.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3896 -1.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3249 -1.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0394 -1.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0394 -0.5617 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7538 -0.1492 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5384 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0234 0.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5384 0.9307 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2861 1.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9619 0.8062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3580 2.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7538 0.6758 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7538 1.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0393 1.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3249 0.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3249 -0.1492 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3896 -0.5617 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3896 0.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2029 1.6844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2475 -1.3867 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.6600 -2.1012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8350 -0.6723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5330 -1.7992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9619 -0.9742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3249 -0.9742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0394 0.2633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7538 -0.9742 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
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 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
11 12 1 0 0 0 0
12 13 1 1 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
12 16 1 0 0 0 0
9 16 1 0 0 0 0
16 17 1 1 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
8 20 1 0 0 0 0
20 21 1 0 0 0 0
1 21 1 0 0 0 0
5 21 1 0 0 0 0
21 22 1 1 0 0 0
12 23 1 6 0 0 0
24 25 2 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
24 28 1 0 0 0 0
3 27 1 0 0 0 0
20 29 1 6 0 0 0
8 30 1 1 0 0 0
9 31 1 6 0 0 0
M END
> <DATABASE_ID>
FDB022032
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2CC(CC[C@]12C)OS(O)(=O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C21H32O6S/c1-13(22)21(23)11-8-18-16-5-4-14-12-15(27-28(24,25)26)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23H,5-12H2,1-3H3,(H,24,25,26)/t15?,16-,17+,18+,19+,20+,21+/m1/s1
> <INCHI_KEY>
OMOKWYAQVYBHMG-QUPIPBJSSA-N
> <FORMULA>
C21H32O6S
> <MOLECULAR_WEIGHT>
412.54
> <EXACT_MASS>
412.191959446
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
44.61477256213142
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
[(1S,2R,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxidanesulfonic acid
> <ALOGPS_LOGP>
0.37
> <JCHEM_LOGP>
2.8889190976666677
> <ALOGPS_LOGS>
-4.31
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.699631740725032
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.363275700722931
> <JCHEM_PKA_STRONGEST_BASIC>
-3.8049717924397237
> <JCHEM_POLAR_SURFACE_AREA>
100.9
> <JCHEM_REFRACTIVITY>
105.14849999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.04e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
17-hydroxypregnenolone sulfate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022032
> <GENERIC_NAME>
17-Hydroxypregnenolone sulfate
$$$$