Ketcher 08311812502D 1   1.00000     0.00000     0

 24 25  0     1  0            999 V2000
    6.7991   -7.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9317   -7.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7951   -8.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6666   -7.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0603   -7.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6582   -9.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9317   -9.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6707   -6.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5339   -7.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0603   -8.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -8.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7866   -6.4563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3914   -7.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5578   -5.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5602   -4.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5637   -2.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6944   -3.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919   -4.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8205   -2.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2779   -4.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5637   -1.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4320   -1.0401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6954   -1.0401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7951   -9.5751    0.0000 H   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
  3  6  1  0     0  0
  3  7  1  0     0  0
  4  8  1  1     0  0
  4  9  1  0     0  0
  5 10  1  0     0  0
  6 11  2  0     0  0
  7 10  1  0     0  0
  9 11  1  0     0  0
  1 12  1  1     0  0
  9 13  1  1     0  0
  8 14  1  0     0  0
 15 14  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 15 18  1  0     0  0
 17 19  1  1     0  0
 15 20  1  6     0  0
 16 21  1  0     0  0
 21 22  2  0     0  0
 21 23  1  0     0  0
  3 24  1  6     0  0
M  CHG  1  23  -1
M  END
> <ID>
CHEBI:142045

> <NAME>
4a,5-dihydro-ML-236C carboxylate

> <STAR>
2

> <SYNONYM>
dihydro-ML-236C carboxylate

> <FORMULA>
C18H29O4

> <MASS>
309.421

> <MONOISOTOPIC_MASS>
309.20713

> <CHARGE>
-1

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

> <INCHI>
InChI=1S/C18H30O4/c1-12-6-7-13-4-2-3-5-17(13)16(12)9-8-14(19)10-15(20)11-18(21)22/h6-7,12-17,19-20H,2-5,8-11H2,1H3,(H,21,22)/p-1/t12-,13+,14+,15+,16-,17-/m0/s1

> <INCHIKEY>
SCRFTRABHSKSMO-MDOLAMBHSA-M

> <PUBMED_CITATION>
1010803; 12172803

$$$$