HMDB00550.mol
Mrv0541 02231218352D
25 28 0 0 0 0 999 V2000
-2.4779 -1.3435 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4779 -0.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7617 -0.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7617 -1.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0485 -1.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3323 -1.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3838 -1.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3838 -0.5185 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0971 -0.1060 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8820 -0.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3662 0.3065 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8820 0.9739 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0971 0.7190 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0971 1.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3838 1.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3323 0.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3323 -0.1060 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0485 -0.5185 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0485 0.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3323 -0.9310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3838 0.3065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0971 -0.9310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1912 -1.7560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1398 1.7588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1912 0.3065 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
1 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 0 0 0 0
9 13 1 0 0 0 0
13 14 1 1 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
8 17 1 0 0 0 0
17 18 1 0 0 0 0
3 18 1 0 0 0 0
5 18 1 0 0 0 0
18 19 1 1 0 0 0
17 20 1 6 0 0 0
8 21 1 1 0 0 0
9 22 1 6 0 0 0
1 23 1 1 0 0 0
12 24 1 1 0 0 0
11 25 1 6 0 0 0
M END
> <DATABASE_ID>
FDB022110
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@]12C[C@@H](O)[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C
> <INCHI_IDENTIFIER>
InChI=1S/C19H30O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3,12-17,20-22H,4-10H2,1-2H3/t12-,13+,14-,15-,16+,17-,18-,19-/m0/s1
> <INCHI_KEY>
GUGSXATYPSGVAY-DHKQUUGRSA-N
> <FORMULA>
C19H30O3
> <MOLECULAR_WEIGHT>
306.4397
> <EXACT_MASS>
306.219494826
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
35.870017208068695
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1S,2R,5S,10R,11S,13R,14R,15S)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,13,14-triol
> <ALOGPS_LOGP>
2.17
> <JCHEM_LOGP>
1.723273742666667
> <ALOGPS_LOGS>
-3.21
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.159249456373555
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.623893402267957
> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972437702926341
> <JCHEM_POLAR_SURFACE_AREA>
60.69
> <JCHEM_REFRACTIVITY>
86.84269999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.91e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-androstenetriol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022110
> <GENERIC_NAME>
5-Androstenetriol
$$$$