Mrv0541 07171411092D          

 22 21  0  0  1  0            999 V2000
   18.1234   -4.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8368   -6.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8368   -5.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1223   -7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1223   -5.4139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4077   -6.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4077   -5.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6933   -7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9789   -6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6934   -5.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9789   -5.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2645   -7.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5500   -6.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2645   -5.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5502   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5486   -7.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2656   -6.6602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.9823   -7.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6971   -6.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6980   -5.8426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4136   -7.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2666   -5.8347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  5  1  1  6  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  1  0  0  0
M  END
> <ID>
CHEBI:79250

> <NAME>
(R,R)-3,17-dihydroxyoctadecanoic acid

> <DEFINITION>
An (ω−1)-hydroxy fatty acid that is (17R)-17-hydroxyoctadecanoic acid ((17R)-17-hydroxystearic acid) in which the 3-pro-R hydrogen is replaced by a hydroxy group.

> <STAR>
3

> <SYNONYM>
(R,R)-3,17-dihydroxystearic acid; (R,R)-3,17-dihydroxyoctadecanoic acid; (3R,17R)-3,17-dihydroxystearic acid

> <IUPAC_NAME>
(3R,17R)-3,17-dihydroxyoctadecanoic acid

> <FORMULA>
C18H36O4

> <MASS>
316.47600

> <MONOISOTOPIC_MASS>
316.26136

> <CHARGE>
0

> <SMILES>
C[C@@H](O)CCCCCCCCCCCCC[C@@H](O)CC(O)=O

> <INCHI>
InChI=1S/C18H36O4/c1-16(19)13-11-9-7-5-3-2-4-6-8-10-12-14-17(20)15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/t16-,17-/m1/s1

> <INCHIKEY>
RYSMTHYWWFCNKH-IAGOWNOFSA-N

$$$$