
 STA2

 59 60  0  0  0  0  0  0  0  0999 V2000
    1.2698   -0.9073    3.0650 C   0  0  0  0  0
    2.7653   -0.9794    2.8003 C   0  0  0  0  0
    3.2785    0.3018    2.1440 C   0  0  0  0  0
    4.7742    0.2095    1.8341 C   0  0  0  0  0
    5.2712    1.4812    1.1428 C   0  0  0  0  0
    6.7591    1.4483    0.7617 C   0  0  0  0  0
    7.0811    0.3701   -0.2414 C   0  0  0  0  0
    7.2960    0.5221   -1.5599 C   0  0  0  0  0
    7.5919   -0.5632   -2.5880 C   0  0  0  0  0
    8.2461   -1.8543   -2.0338 C   0  0  0  0  0
    7.3183   -3.0662   -2.0303 C   0  0  0  0  0
    6.7540   -3.3857   -3.4438 C   0  0  0  0  0
    5.7417   -2.2100   -3.2944 C   0  0  0  0  0
    6.3277   -0.8000   -3.4803 C   0  0  0  0  0
    6.6709   -0.5384   -4.9656 C   0  0  0  0  0
    5.5058   -0.7271   -5.8972 C   0  0  0  0  0
    4.6794    0.2598   -6.2764 C   0  0  0  0  0
    3.5081    0.0531   -7.1938 C   0  0  0  0  0
    2.1890    0.1401   -6.4270 C   0  0  0  0  0
    0.9983   -0.1021   -7.3458 C   0  0  0  0  0
   -0.2806   -0.0849   -6.5613 C   0  0  0  0  0
   -0.8078   -1.0432   -6.0199 O   0  0  0  0  0
   -0.8139    1.1464   -6.4600 O   0  0  0  0  0
    5.6048   -2.6730   -1.5091 S   0  0  0  0  0
    7.1246    2.7275    0.2482 O   0  0  0  0  0
    0.9236   -1.8313    3.5385 H   0  0  0  0  0
    0.7130   -0.7752    2.1317 H   0  0  0  0  0
    1.0284   -0.0723    3.7303 H   0  0  0  0  0
    2.9730   -1.8395    2.1530 H   0  0  0  0  0
    3.2924   -1.1498    3.7461 H   0  0  0  0  0
    3.0900    1.1564    2.8049 H   0  0  0  0  0
    2.7237    0.4832    1.2151 H   0  0  0  0  0
    4.9482   -0.6630    1.1955 H   0  0  0  0  0
    5.3371    0.0514    2.7617 H   0  0  0  0  0
    5.0952    2.3449    1.7977 H   0  0  0  0  0
    4.6693    1.6714    0.2437 H   0  0  0  0  0
    7.3694    1.2850    1.6569 H   0  0  0  0  0
    7.1130   -0.6275    0.1900 H   0  0  0  0  0
    7.2505    1.5255   -1.9813 H   0  0  0  0  0
    8.3732   -0.0956   -3.2065 H   0  0  0  0  0
    8.6733   -1.7007   -1.0365 H   0  0  0  0  0
    9.1075   -2.0977   -2.6715 H   0  0  0  0  0
    7.7635   -3.9335   -1.5322 H   0  0  0  0  0
    7.4711   -3.3028   -4.2670 H   0  0  0  0  0
    6.2875   -4.3773   -3.5357 H   0  0  0  0  0
    4.8035   -2.3669   -3.8368 H   0  0  0  0  0
    5.5450   -0.0766   -3.2068 H   0  0  0  0  0
    7.4828   -1.1969   -5.2972 H   0  0  0  0  0
    7.0530    0.4859   -5.0690 H   0  0  0  0  0
    5.3392   -1.7371   -6.2681 H   0  0  0  0  0
    4.8354    1.2706   -5.9040 H   0  0  0  0  0
    3.5806   -0.9195   -7.6962 H   0  0  0  0  0
    3.5391    0.8165   -7.9801 H   0  0  0  0  0
    2.0942    1.1247   -5.9508 H   0  0  0  0  0
    2.1802   -0.5980   -5.6140 H   0  0  0  0  0
    1.0738   -1.0755   -7.8440 H   0  0  0  0  0
    0.9458    0.6525   -8.1390 H   0  0  0  0  0
   -1.6162    1.0128   -5.9125 H   0  0  0  0  0
    6.4705    2.9582   -0.4315 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6 25  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 24  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 12 45  1  0  0  0
 13 14  1  0  0  0
 13 24  1  0  0  0
 13 46  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 15 49  1  0  0  0
 16 17  2  0  0  0
 16 50  1  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 18 53  1  0  0  0
 19 20  1  0  0  0
 19 54  1  0  0  0
 19 55  1  0  0  0
 20 21  1  0  0  0
 20 56  1  0  0  0
 20 57  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 58  1  0  0  0
 25 59  1  0  0  0
M  END

>  <Chemical Name>
STA2

>  <PubChem CID>
6439867

>  <Formula>
C21H34O3S

>  <Molecular Weight>
366.560000

>  <IUPAC Name>
(Z)-7-[(1S,4R,5S)-3-[(E,3S)-3-hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCC(C=CC1CC2CC(C1CC=CCCCC(=O)O)S2)O

>  <Isomeric SMILES>
CCCCC[C@@H](/C=C/C1C[C@H]2C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)S2)O

>  <InChI Std. ID>
InChI=1S/C21H34O3S/c1-2-3-6-9-17(22)13-12-16-14-18-15-20(25-18)19(16)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4-,13-12+/t16?,17-,18-,19+,20-/m0/s1

>  <InChI Key>
OVGWMUWIRHGGJP-YUOWJYRGSA-N

