NMPC 533-9-Octadecenoic acid, 12-hydroxy- methyl ester (6032867)
 OpenBabel01112402173D

 58 57  0  0  1  0  0  0  0  0999 V2000
    1.1063    0.2425   -0.0515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3176   -9.6913    4.8500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3455   -9.3553    3.8375 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218   -0.9800   -2.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7514   -0.9459   -2.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508   -0.9452   -0.7061 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5448   -2.1930   -1.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7726   -4.8151    2.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2586   -6.1108    3.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3624   -3.5393    3.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9840   -2.1848    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0631   -3.5142   -2.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7454   -6.3432    4.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543   -3.3751    3.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2652   -6.4682    4.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3501   -3.6603   -3.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2825   -2.2057    1.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444   -3.3412    2.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9116   -7.5364    3.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394   -3.7248   -4.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4661   -8.9368    4.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7324   -9.4744    4.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7980   -1.8262   -2.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8494   -0.0788   -2.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9694   -0.7410   -3.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527   -0.0868   -1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.8553   -0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -2.0262   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5644   -2.2891   -0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8661   -4.8410    2.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4137   -4.7681    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5474   -6.9535    2.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1627   -6.1196    3.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518   -3.5058    4.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7471   -2.6756    2.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7451   -3.0904   -0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0424   -2.1939    0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5493   -4.3399   -1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9901   -3.6491   -2.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2644   -7.2464    4.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3961   -5.5290    5.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397   -4.1850    3.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641   -2.4520    3.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4969   -6.6700    5.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7281   -5.5006    4.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -4.5880   -4.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8896   -2.8415   -4.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474   -1.2563    1.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088   -4.2940    1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9943   -7.4212    3.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6816   -7.3922    2.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0169    0.0865    0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3254   -4.5088   -3.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -3.9472   -5.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3359   -2.7745   -4.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9986   -8.6045    5.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0702   -9.3613    3.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2199  -10.3563    5.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 52  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 11  1  0  0  0  0
  6 27  1  6  0  0  0
  7 12  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 14  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 17  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 16  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 18  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 19  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 20  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  2  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 21  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
6032867

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
274

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgAEBIAAQAAQAAEwAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (E)-12-hydroxyoctadec-9-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-12-hydroxy-9-octadecenoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (<I>E</I>)-12-hydroxyoctadec-9-enoate

>  <PUBCHEM_IUPAC_NAME>
methyl (E)-12-hydroxyoctadec-9-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (E)-12-oxidanyloctadec-9-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-12-hydroxyoctadec-9-enoic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H36O3/c1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17-19(21)22-2/h10,13,18,20H,3-9,11-12,14-17H2,1-2H3/b13-10+

>  <PUBCHEM_IUPAC_INCHIKEY>
XKGDWZQXVZSXAO-JLHYYAGUSA-N

>  <PUBCHEM_XLOGP3_AA>
6.1

>  <PUBCHEM_EXACT_MASS>
312.26644501

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H36O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
312.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC(CC=CCCCCCCCC(=O)OC)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC(C/C=C/CCCCCCCC(=O)OC)O

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.26644501

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
6  27  3

$$$$
