ChEBI
  Marvin  09120617212D          

 34 37  0  0  0  0            999 V2000
    9.1111   -6.2757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1111   -7.0829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6829   -7.0829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4125   -7.4866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9766   -7.4866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4125   -5.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6829   -6.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8950   -7.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3685   -6.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4125   -8.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9766   -8.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6829   -8.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8950   -5.1736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1111   -5.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9760   -6.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2703   -7.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3310   -5.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6247   -4.7466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2703   -8.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1421   -4.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0373   -4.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5484   -7.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5484   -8.3171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1189   -7.9135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4203   -6.6638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6829   -7.9135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7592   -5.1192    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.7592   -5.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4655   -4.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9307   -8.6878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8614   -4.2769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6175   -3.9303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8950   -6.0273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4784   -5.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 33  1  1  0  0  0  0
  6  1  1  0  0  0  0
  1 14  1  1  0  0  0
  4  2  1  0  0  0  0
  8  2  1  0  0  0  0
  2 24  1  6  0  0  0
  7  3  1  0  0  0  0
  5  3  1  0  0  0  0
  4  3  1  0  0  0  0
  3 26  1  6  0  0  0
 10  4  1  0  0  0  0
  4 25  1  1  0  0  0
 11  5  1  0  0  0  0
  5 15  1  1  0  0  0
 16  5  1  0  0  0  0
  9 33  1  0  0  0  0
 13 33  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 12 10  1  0  0  0  0
 19 11  1  0  0  0  0
 12 11  2  0  0  0  0
 18 13  1  0  0  0  0
 13 20  1  6  0  0  0
 22 16  1  0  0  0  0
 18 17  1  0  0  0  0
 21 17  1  0  0  0  0
 23 19  1  0  0  0  0
 27 21  1  0  0  0  0
 23 22  1  0  0  0  0
 28 27  1  0  0  0  0
 29 27  1  0  0  0  0
 23 30  1  1  0  0  0
 13 31  1  1  0  0  0
 18 32  1  6  0  0  0
 33 34  1  6  0  0  0
M  END
> <ID>
CHEBI:1294

> <NAME>
(20R,22R)-20,22-dihydroxycholesterol

> <DEFINITION>
An  oxysterol that is cholesterol substituted  by hydroxy groups at positions 20 and 22 (the 20R,22R-stereoisomer).

> <STAR>
3

> <SYNONYM>
20alpha,22R-Dihydroxycholesterol; 20alpha,22beta-Dihydroxycholesterol; 20,22-Dihydroxycholesterol; (22R)-20alpha,22-Dihydroxycholesterol; (20R,22R)-20,22-Dihydroxycholesterol; (20R,22R)-20,22-dihydroxycholesterol

> <IUPAC_NAME>
(22R)-cholest-5-ene-3beta,20,22-triol

> <FORMULA>
C27H46O3

> <MASS>
418.65234

> <MONOISOTOPIC_MASS>
418.34470

> <CHARGE>
0

> <SMILES>
[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@@](C)(O)[C@H](O)CCC(C)C

> <INCHI>
InChI=1S/C27H46O3/c1-17(2)6-11-24(29)27(5,30)23-10-9-21-20-8-7-18-16-19(28)12-14-25(18,3)22(20)13-15-26(21,23)4/h7,17,19-24,28-30H,6,8-16H2,1-5H3/t19-,20-,21-,22-,23-,24+,25-,26-,27+/m0/s1

> <INCHIKEY>
ISBSSBGEYIBVTO-TYKWNDPBSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2339391

> <CAS_REGISTRY_NUMBER>
596-94-1

> <REAXYS_REGISTRY_NUMBER>
2339391

> <CHEMIDPLUS>
596-94-1

> <KEGG_COMPOUND_ACCESSION>
C05501

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMST01010200

> <METACYC_ACCESSION>
20A-20B-DIHYDROXY-CHOLESTEROL

$$$$