5282953
  -OEChem-04192408112D

 54 54  0     1  0  0  0  0  0999 V2000
   13.4292   -1.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9292   -0.4720    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.9292   -0.4720    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.7953    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6613   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5273    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.0280    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4651   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3933   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2594    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3676   -0.9104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4908   -0.9104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1938    0.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3967    0.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2628   -0.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0598   -0.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9258    0.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1288    0.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    0.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -0.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -0.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    0.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    0.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -0.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -0.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9948   -0.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7919   -0.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    0.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    0.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5694   -0.5089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7963    0.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9494    0.5649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -0.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -0.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1620    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 51  1  0  0  0  0
  3 22  1  0  0  0  0
  3 54  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  2  0  0  0  0
  9 29  1  0  0  0  0
 10 15  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 20  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5282953

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
327

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgAFBIAIQACUAAEwAAIMAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-9-hydroxy-11-(3-pentyloxiran-2-yl)undec-10-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-9-hydroxy-11-(3-pentyl-2-oxiranyl)-10-undecenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-9-hydroxy-11-(3-pentyloxiran-2-yl)undec-10-enoic acid

> <PUBCHEM_IUPAC_NAME>
(E)-9-hydroxy-11-(3-pentyloxiran-2-yl)undec-10-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-9-oxidanyl-11-(3-pentyloxiran-2-yl)undec-10-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-11-(3-amyloxiran-2-yl)-9-hydroxy-undec-10-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H32O4/c1-2-3-7-11-16-17(22-16)14-13-15(19)10-8-5-4-6-9-12-18(20)21/h13-17,19H,2-12H2,1H3,(H,20,21)/b14-13+

> <PUBCHEM_IUPAC_INCHIKEY>
WCCLYKMJXGYGEN-BUHFOSPRSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
312.23005950

> <PUBCHEM_MOLECULAR_FORMULA>
C18H32O4

> <PUBCHEM_MOLECULAR_WEIGHT>
312.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC1C(O1)/C=C/C(CCCCCCCC(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
70.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.23005950

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

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

$$$$