HMDB03069.mol
Mrv0541 02231219382D
26 29 0 0 0 0 999 V2000
-2.3522 -0.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3522 -1.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6377 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9233 -1.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9233 -0.8115 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6377 -0.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2088 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5057 -1.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5057 -0.8115 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2088 -0.3990 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2201 -0.3990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2201 0.4260 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5057 0.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2088 0.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0048 -0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4897 0.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0048 0.6810 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0667 -2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9233 0.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5057 0.0135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2201 1.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2597 1.4656 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6763 2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0667 1.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2088 -1.2240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2503 -0.9392 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 2 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 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 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
2 18 2 0 0 0 0
5 19 1 1 0 0 0
9 20 1 1 0 0 0
12 21 1 1 0 0 0
17 22 1 1 0 0 0
22 23 1 6 0 0 0
22 24 1 0 0 0 0
10 25 1 6 0 0 0
11 26 1 6 0 0 0
M END
> <DATABASE_ID>
FDB023103
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@]12CC[C@H]([C@@H](C)O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
> <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/h12-13,16-19,22H,4-11H2,1-3H3/t13-,16+,17-,18+,19+,20+,21-/m1/s1
> <INCHI_KEY>
RWBRUCCWZPSBFC-SJOKZOANSA-N
> <FORMULA>
C21H32O2
> <MOLECULAR_WEIGHT>
316.4776
> <EXACT_MASS>
316.240230268
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
37.822423091649355
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1S,2R,10S,11S,14S,15S)-14-[(1R)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one
> <ALOGPS_LOGP>
3.52
> <JCHEM_LOGP>
3.9411035990000007
> <ALOGPS_LOGS>
-4.49
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
19.08781018820673
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.003403431948026
> <JCHEM_PKA_STRONGEST_BASIC>
-1.0476375452966558
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
93.73339999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.02e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
20β-dihydroprogesterone
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB023103
> <GENERIC_NAME>
20alpha-Dihydroprogesterone
$$$$