222786
  -OEChem-12020913562D

 54 57  0     1  0  0  0  0  0999 V2000
    8.0319    1.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    2.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8722    1.6754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.3938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    0.6062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271   -0.8938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.3938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    0.9109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -0.9007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679   -1.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4777   -1.1893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2229   -1.2885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3539    0.0062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.2655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.5209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7611   -2.5157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.6062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.6062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.9391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.9360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.1455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.1041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.7193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4476    2.3225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.2792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.9659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5074    0.6575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7146    0.5756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4382    1.4222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  1 48  1  0  0  0  0
  2 16  2  0  0  0  0
  3 22  2  0  0  0  0
  4 26  1  0  0  0  0
  4 54  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 27  1  6  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  1  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 28  1  1  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 29  1  6  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 18  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  1  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 23  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 25  1  0  0  0  0
 24 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
222786

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
724

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAyYIAAAAAAAGDIAAAAGgAACAAAD0SggAICAAAAAgCIAqBSAAIAAAAgAAAACAFAAEgAEBIAAQAAQAAFgAAIAQOKyvCvgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione

> <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyethanoyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,13S,14S,17R)-17-glycoloyl-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-quinone

> <PUBCHEM_NIST_INCHI>
InChI=1S/C21H28O5/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/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1

> <PUBCHEM_NIST_INCHIKEY>
MFYSYFVPBJMHGN-ZPOLXVRWSA-N

> <PUBCHEM_XLOGP3>
1.5

> <PUBCHEM_EXACT_MASS>
360.193674

> <PUBCHEM_MOLECULAR_FORMULA>
C21H28O5

> <PUBCHEM_MOLECULAR_WEIGHT>
360.44402

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C

> <PUBCHEM_CACTVS_TPSA>
91.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.193674

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
45

> <PUBCHEM_SUBSTANCE_ID>
4024

> <PUBCHEM_SUBSTANCE_VERSION>
6

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00762

> <PUBCHEM_SUBSTANCE_COMMENT>
CAS: 53-06-5
ChEBI: 16962
LIPIDMAPS: LMST02030090
LipidBank: SST0042
3DMET: B01327
Same as: D07749
Is a reactant or product of enzyme EC 1.1.1.146
Is a reactant or product of enzyme EC 1.3.1.3
Is a reactant or product of enzyme EC 1.3.1.4

> <PUBCHEM_SUBSTANCE_SYNONYM>
17alpha,21-Dihydroxy-4-pregnene-3,11,20-trione
53-06-5
C00762
Cortisone
Kendall's compound E
Reichstein's substance Fa

> <PUBCHEM_GENERIC_REGISTRY_NAME>
53-06-5

> <PUBCHEM_XREF_EXT_ID>
C00762

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00762

> <PUBCHEM_CID_ASSOCIATIONS>
222786  1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  1  6
11  21  5
6  27  6
7  17  5
8  28  5
9  29  6

$$$$