Mrv0541 02231218272D
30 33 0 0 1 0 999 V2000
12.2456 -8.6375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8320 -9.7210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3411 -9.6911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6255 -11.0628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6853 -8.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8965 -7.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3384 -10.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0774 -10.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2770 -9.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6352 -9.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0160 -8.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1611 -8.6385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9123 -10.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2328 -7.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2022 -7.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6513 -10.0709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2252 -9.9811 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1292 -9.3373 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8682 -8.9704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4939 -8.0573 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.4949 -7.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4421 -8.8807 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7031 -9.2475 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.9200 -8.1471 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8085 -7.9717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.2830 -8.2512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4862 -10.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8067 -7.6007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4340 -6.6929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5986 -7.1159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23 5 1 1 0 0 0
24 6 1 1 0 0 0
16 7 1 0 0 0 0
7 8 1 0 0 0 0
18 8 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
19 10 1 0 0 0 0
10 12 1 0 0 0 0
11 23 1 0 0 0 0
12 25 1 0 0 0 0
13 17 1 0 0 0 0
13 16 1 0 0 0 0
14 24 1 0 0 0 0
14 20 1 0 0 0 0
15 21 1 0 0 0 0
15 26 1 0 0 0 0
16 23 1 0 0 0 0
17 27 1 1 0 0 0
18 19 1 0 0 0 0
18 22 1 0 0 0 0
19 24 1 0 0 0 0
20 28 1 1 0 0 0
20 22 1 0 0 0 0
25 21 1 0 0 0 0
21 29 2 0 0 0 0
22 23 1 0 0 0 0
24 25 1 0 0 0 0
25 30 1 6 0 0 0
16 4 1 6 0 0 0
22 3 1 6 0 0 0
19 2 1 6 0 0 0
18 1 1 1 0 0 0
M END
> <DATABASE_ID>
FDB021941
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)CC[C@]12C
> <INCHI_IDENTIFIER>
InChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-16,18,22-24,26H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,18+,19-,20-,21-/m0/s1
> <INCHI_KEY>
AODPIQQILQLWGS-VSJLKEFSSA-N
> <FORMULA>
C21H34O5
> <MOLECULAR_WEIGHT>
366.4917
> <EXACT_MASS>
366.240624198
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
41.04135236609751
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-hydroxy-1-[(1S,2S,5S,7S,10S,11S,14R,15S,17S)-5,14,17-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]ethan-1-one
> <ALOGPS_LOGP>
1.38
> <JCHEM_LOGP>
1.1134999679999997
> <ALOGPS_LOGS>
-2.90
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.866131690656431
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.584777685879395
> <JCHEM_PKA_STRONGEST_BASIC>
-1.356956600538469
> <JCHEM_POLAR_SURFACE_AREA>
97.99
> <JCHEM_REFRACTIVITY>
97.60139999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.66e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
reichstein substance V
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB021941
> <GENERIC_NAME>
3b-Allotetrahydrocortisol
$$$$