
 Ambrettolide

 46 46  0  0  0  0  0  0  0  0999 V2000
    7.5461    2.5476   -0.4339 C   0  0  0  0  0
    6.3144    2.3379    0.4787 C   0  0  0  0  0
    4.9211    2.3371   -0.1691 C   0  0  0  0  0
    4.4660    3.5847   -0.9386 C   0  0  0  0  0
    4.1526    4.8180   -0.0830 C   0  0  0  0  0
    5.2828    5.2226    0.6851 O   0  0  0  0  0
    6.2403    5.9084    0.0012 C   0  0  0  0  0
    6.1333    6.3765   -1.1197 O   0  0  0  0  0
    7.5202    5.8648    0.7890 C   0  0  0  0  0
    8.0763    7.2185    1.1846 C   0  0  0  0  0
    9.6084    7.1985    1.1225 C   0  0  0  0  0
   10.1085    7.4548   -0.3029 C   0  0  0  0  0
   11.6129    7.2578   -0.4570 C   0  0  0  0  0
   12.2366    5.9092   -0.2259 C   0  0  0  0  0
   11.8321    4.6387   -0.4133 C   0  0  0  0  0
   10.5549    4.0282   -0.9476 C   0  0  0  0  0
   10.1940    2.7032   -0.2337 C   0  0  0  0  0
    8.8176    2.5667    0.4422 C   0  0  0  0  0
    7.6057    1.7276   -1.1593 H   0  0  0  0  0
    7.4576    3.4761   -1.0026 H   0  0  0  0  0
    6.4306    1.3602    0.9680 H   0  0  0  0  0
    6.3310    3.0668    1.2945 H   0  0  0  0  0
    4.1861    2.1419    0.6241 H   0  0  0  0  0
    4.8607    1.4795   -0.8492 H   0  0  0  0  0
    3.5426    3.3268   -1.4750 H   0  0  0  0  0
    5.2111    3.8298   -1.7016 H   0  0  0  0  0
    3.3492    4.5897    0.6254 H   0  0  0  0  0
    3.7928    5.6452   -0.7077 H   0  0  0  0  0
    8.2156    5.3317    0.1462 H   0  0  0  0  0
    7.4026    5.2378    1.6813 H   0  0  0  0  0
    7.7630    7.4274    2.2141 H   0  0  0  0  0
    7.6741    8.0239    0.5609 H   0  0  0  0  0
    9.9843    6.2414    1.5031 H   0  0  0  0  0
   10.0038    7.9773    1.7841 H   0  0  0  0  0
    9.8754    8.4985   -0.5553 H   0  0  0  0  0
    9.5743    6.8497   -1.0404 H   0  0  0  0  0
   11.9149    7.6017   -1.4540 H   0  0  0  0  0
   12.0838    7.9512    0.2363 H   0  0  0  0  0
   13.2660    6.0106    0.1380 H   0  0  0  0  0
   12.5938    3.8897   -0.1842 H   0  0  0  0  0
   10.7448    3.7865   -2.0018 H   0  0  0  0  0
    9.7311    4.7308   -0.9486 H   0  0  0  0  0
   10.9281    2.5142    0.5610 H   0  0  0  0  0
   10.3126    1.8785   -0.9454 H   0  0  0  0  0
    8.8387    1.6130    0.9883 H   0  0  0  0  0
    8.7272    3.3384    1.2125 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  2 22  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 15  2  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 45  1  0  0  0
 18 46  1  0  0  0
M  END

>  <Chemical Name>
Ambrettolide

>  <PubChem CID>
5365703

>  <Formula>
C16H28O2

>  <Molecular Weight>
252.398000

>  <IUPAC Name>
(8Z)-1-oxacycloheptadec-8-en-2-one

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CCCCOC(=O)CCCCCC=CCCC1

>  <Isomeric SMILES>
C1CCCCOC(=O)CCCCC/C=C\CCC1

>  <InChI Std. ID>
InChI=1S/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h2,4H,1,3,5-15H2/b4-2-

>  <InChI Key>
NVIPUOMWGQAOIT-RQOWECAXSA-N

