56947016
  -OEChem-05302104322D

 70 69  0     1  0  0  0  0  0999 V2000
    3.4030   -1.6900    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -2.5560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987   -2.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957   -2.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6647   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4714    0.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8699    1.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1813    1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7828    0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5307   -2.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3278   -2.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0473    2.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6488    2.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6054   -0.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0039   -0.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -2.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -2.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3374    2.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7360    2.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1938   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3967   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3153   -0.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9167   -0.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9133    4.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5148    3.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0643   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3014    3.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5284    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6814    4.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -3.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -3.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830   -2.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 25  1  0  0  0  0
  2 27  1  0  0  0  0
  3 25  2  0  0  0  0
  4 28  1  0  0  0  0
  5 29  1  0  0  0  0
  5 68  1  0  0  0  0
  6 69  1  0  0  0  0
  7 70  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 16  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 17  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 19  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 20  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 21  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 22  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 23  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 24  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 25  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 26  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 24  2  0  0  0  0
 23 58  1  0  0  0  0
 24 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56947016

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
462

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
21

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACCAACBSggAICCAAABxCIQCDSCIAAAAAgAAAICAEAAAgBEBIAAQACQAAFgAALAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[1-(hydroxymethyl)-2-phosphonooxy-ethyl] (Z)-octadec-9-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-9-octadecenoic acid (1-hydroxy-3-phosphonooxypropan-2-yl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1-hydroxy-3-phosphonooxypropan-2-yl) (<I>Z</I>)-octadec-9-enoate

> <PUBCHEM_IUPAC_NAME>
(1-hydroxy-3-phosphonooxypropan-2-yl) (Z)-octadec-9-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1-oxidanyl-3-phosphonooxy-propan-2-yl) (Z)-octadec-9-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-octadec-9-enoic acid (1-methylol-2-phosphonooxy-ethyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)28-20(18-22)19-27-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9-

> <PUBCHEM_IUPAC_INCHIKEY>
ZOOLJLSXNRZLDH-KTKRTIGZSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
436.25899064

> <PUBCHEM_MOLECULAR_FORMULA>
C21H41O7P

> <PUBCHEM_MOLECULAR_WEIGHT>
436.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OC(CO)COP(=O)(O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)COP(=O)(O)O

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.25899064

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
27  29  3

$$$$
