Toggle navigation
Browse
Library
Virtual Board
Providers
Production/Isolation Methods
About
How It Works
Video Tutorial
Charter of Good Practices
Contact Us
Links
FoodBAll Project
FooDB
Obtaining Commercial Standards
Register
Log In
foodcomex_compounds
Search
Showing structure for FDB021920 (Pregnenolone)
Mrv1652305221920492D 28 31 0 0 1 0 999 V2000 0.2424 1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5466 1.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0307 1.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5754 -0.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7633 -0.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3367 0.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0195 -0.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1708 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7345 1.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3587 1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9224 1.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9193 -0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0596 1.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1072 -0.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4511 0.2673 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4830 0.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5660 0.9666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6708 0.2174 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0148 0.7029 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8269 0.5577 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3905 0.9934 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3705 2.3821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2632 0.1221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7314 -0.5086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.5585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7557 0.8111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2027 0.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2951 -0.0730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 0 0 0 7 6 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 13 1 1 0 0 0 0 14 4 2 0 0 0 0 14 12 1 0 0 0 0 15 8 1 0 0 0 0 15 12 1 0 0 0 0 16 5 1 0 0 0 0 17 6 1 0 0 0 0 17 13 1 6 0 0 0 18 7 1 0 0 0 0 18 16 1 0 0 0 0 19 9 1 0 0 0 0 19 16 1 0 0 0 0 20 2 1 6 0 0 0 20 10 1 0 0 0 0 20 14 1 0 0 0 0 20 19 1 0 0 0 0 21 3 1 6 0 0 0 21 11 1 0 0 0 0 21 17 1 0 0 0 0 21 18 1 0 0 0 0 22 13 2 0 0 0 0 15 23 1 1 0 0 0 15 24 1 6 0 0 0 25 16 1 0 0 0 0 17 26 1 1 0 0 0 18 27 1 1 0 0 0 19 28 1 1 0 0 0 M END > <DATABASE_ID> FDB021920 > <DATABASE_NAME> foodb > <SMILES> [H][C@@]1(CC[C@@]2([H])C3([H])CC=C4C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)=O > <INCHI_IDENTIFIER> InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16?,17-,18+,19+,20+,21-/m1/s1 > <INCHI_KEY> ORNBQBCIOKFOEO-STZXPNGSSA-N > <FORMULA> C21H32O2 > <MOLECULAR_WEIGHT> 316.4776 > <EXACT_MASS> 316.240230268 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 55 > <JCHEM_AVERAGE_POLARIZABILITY> 37.90527070459711 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 1-[(1S,2R,5R,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethan-1-one > <ALOGPS_LOGP> 4.06 > <JCHEM_LOGP> 3.581358452666668 > <ALOGPS_LOGS> -4.37 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 19.403038799839706 > <JCHEM_PKA_STRONGEST_ACIDIC> 18.20428950550382 > <JCHEM_PKA_STRONGEST_BASIC> -1.3972432940071755 > <JCHEM_POLAR_SURFACE_AREA> 37.3 > <JCHEM_REFRACTIVITY> 93.7567 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.36e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> 1-[(1S,2R,5R,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethanone > <JCHEM_VEBER_RULE> 1 $$$$
Download:
MOL
SDF
PDB
SMILES
InChI
×
Structure for FDB021920 (Pregnenolone)