Ketcher 09121815122D 1   1.00000     0.00000     0

 15 16  0     1  0            999 V2000
   15.5944   -9.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5944   -8.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4590   -9.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6383   -9.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4590   -7.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6429   -7.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3281   -9.0457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0573   -8.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3272  -10.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3281   -8.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4544   -6.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5944  -10.0382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5944   -7.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4579  -10.5529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3178   -6.0440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
  2  6  1  0     0  0
  3  7  1  0     0  0
  4  8  1  0     0  0
  4  9  1  1     0  0
  5 10  2  0     0  0
  5 11  1  0     0  0
  6  8  1  0     0  0
  7 10  1  0     0  0
  1 12  1  1     0  0
  2 13  1  1     0  0
  3 14  1  1     0  0
 11 15  1  0     0  0
M  END
> <ID>
CHEBI:141988

> <NAME>
7-deoxyloganetic alcohol

> <DEFINITION>
A cyclopentapyran that is (4aS,7aR)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by a hydroxy group and at positions 4 and 7 by a hydroxymethyl and methyl group, respectively (the 1R,4aS,7S,7aR-diastereomer).

> <STAR>
3

> <SYNONYM>
7-deoxyloganetol; 7-deoxyloganetic alcohol

> <IUPAC_NAME>
(1R,4aS,7S,7aR)-4-(hydroxymethyl)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol

> <FORMULA>
C10H16O3

> <MASS>
184.233

> <MONOISOTOPIC_MASS>
184.10994

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C10H16O3/c1-6-2-3-8-7(4-11)5-13-10(12)9(6)8/h5-6,8-12H,2-4H2,1H3/t6-,8+,9+,10+/m0/s1

> <INCHIKEY>
HNINLNSOSQUTPL-JZKKDOLYSA-N

> <METACYC_ACCESSION>
CPD-21280

> <PUBMED_CITATION>
24594312; 24710322; 25675512

$$$$