53793928
  -OEChem-05122421032D

 57 57  0     1  0  0  0  0  0999 V2000
   13.7583   -1.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2583   -0.4720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2583   -0.4720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1244    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9904   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8564    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.0280    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7942   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7224   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5885    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6967   -0.9104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8199   -0.9104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5229    0.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7258    0.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5919   -0.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3889   -0.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2549    0.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4579    0.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -0.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -0.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    0.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    0.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3239   -0.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1210   -0.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8985   -0.5089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1254    0.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2785    0.5649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233    1.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2 12  1  0  0  0  0
  2 52  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  6  0  0  0
  5 24  1  0  0  0  0
  6  9  1  1  0  0  0
  6 25  1  0  0  0  0
  7  8  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  2  3  0  0  0
  9 30  1  0  0  0  0
 10 15  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 19  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53793928

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
340

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgAFBIAIQACUAAEwAAIMAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 9-hydroxy-11-[(2S,3S)-3-pentyloxiran-2-yl]undec-10-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
9-hydroxy-11-[(2S,3S)-3-pentyl-2-oxiranyl]-10-undecenoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 9-hydroxy-11-[(2<I>S</I>,3<I>S</I>)-3-pentyloxiran-2-yl]undec-10-enoate

> <PUBCHEM_IUPAC_NAME>
methyl 9-hydroxy-11-[(2S,3S)-3-pentyloxiran-2-yl]undec-10-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 9-oxidanyl-11-[(2S,3S)-3-pentyloxiran-2-yl]undec-10-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
11-[(2S,3S)-3-amyloxiran-2-yl]-9-hydroxy-undec-10-enoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H34O4/c1-3-4-8-12-17-18(23-17)15-14-16(20)11-9-6-5-7-10-13-19(21)22-2/h14-18,20H,3-13H2,1-2H3/t16?,17-,18-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FDTOYUCBNJBGLQ-FQECFTEESA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
326.24570956

> <PUBCHEM_MOLECULAR_FORMULA>
C19H34O4

> <PUBCHEM_MOLECULAR_WEIGHT>
326.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC1C(O1)C=CC(CCCCCCCC(=O)OC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC[C@H]1[C@@H](O1)C=CC(CCCCCCCC(=O)OC)O

> <PUBCHEM_CACTVS_TPSA>
59.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.24570956

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
12  2  3
5  7  6
6  9  5
9  11  1

$$$$