NMPC 1574-Trihydroxy-octadecenoic acid (129629627)
 OpenBabel01112407133D

 57 56  0  0  0  0  0  0  0  0999 V2000
    1.2647    0.1739   -0.7896 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151   -0.3358   -2.9321 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5369   -1.9474   -1.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3423    6.2162   11.4915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2353    5.5728   10.9824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9792    1.0045    3.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4316    0.1444    2.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4932    2.4454    3.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9077    0.6596    1.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0226    2.5304    3.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783    0.6977    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6207    1.9557    4.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7403   -0.6903    1.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1422    2.6881    6.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785   -1.6222    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5588    4.1615    6.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425   -1.0729   -1.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0793    4.3654    6.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -0.8107   -1.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7878    3.7031    7.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2926    4.2528    8.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0323    5.0242    9.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4254    5.6108   10.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3086    0.5317    4.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8868    1.0178    3.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5249    0.0921    2.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1095   -0.8889    2.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0573    3.0294    4.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1291    2.9318    2.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2973    1.6644    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3111    0.0361    0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3258    3.5744    3.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4544    2.0051    2.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9754    1.3428    1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0775    1.1855    0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7131    1.9847    4.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3754    0.8921    4.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0485   -1.1718    2.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3444   -0.5837    1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5212    2.1656    7.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0520    2.6258    6.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494   -1.8582    0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5650   -2.5789    0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1050    4.6419    7.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1393    4.6929    5.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169   -0.1571   -1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1048   -1.7965   -2.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2858    5.4427    6.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5166    3.9862    5.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8677    3.8630    7.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6445    2.6172    7.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2599    4.0367    8.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974   -0.2428   -0.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2728    0.5521   -2.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863   -2.7006   -1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0608    5.2588    9.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2613    6.1425   11.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 53  1  0  0  0  0
  2 19  1  0  0  0  0
  2 54  1  0  0  0  0
  3 19  1  0  0  0  0
  3 55  1  0  0  0  0
  4 23  1  0  0  0  0
  4 57  1  0  0  0  0
  5 23  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 20  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 20 21  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 22  2  0  0  0  0
 21 52  1  0  0  0  0
 22 23  1  0  0  0  0
 22 56  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
129629627

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
307

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAAACAAAAgCIACDSCAAAAAAgAAAICAAAAEgABAIAAQAAUAAEgAAIEYOAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
18,18,18-trihydroxyoctadec-2-enoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
18,18,18-trihydroxy-2-octadecenoic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
18,18,18-trihydroxyoctadec-2-enoic acid

>  <PUBCHEM_IUPAC_NAME>
18,18,18-trihydroxyoctadec-2-enoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
18,18,18-tris(oxidanyl)octadec-2-enoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
18,18,18-trihydroxyoctadec-2-enoic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H34O5/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21,22)23/h13,15,21-23H,1-12,14,16H2,(H,19,20)

>  <PUBCHEM_IUPAC_INCHIKEY>
ZFULIMDGARVKBJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
5.2

>  <PUBCHEM_EXACT_MASS>
330.24062418

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H34O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
330.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CCCCCCCC(O)(O)O)CCCCCCC=CC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CCCCCCCC(O)(O)O)CCCCCCC=CC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
98

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.24062418

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
21  22  1

$$$$
