9548881
  -OEChem-05241305332D

 53 53  0     1  0  0  0  0  0999 V2000
    6.3230   -3.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1709   -1.8216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4108    1.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    0.0836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0544   -1.5637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6018   -2.1307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4108   -1.5429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9108   -3.0817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2198   -2.1307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9108   -3.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6507   -1.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4108   -0.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076   -2.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2768   -0.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2768    0.9571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1429    1.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9565   -2.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1429    2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0089    2.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7486   -1.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0089    3.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976   -0.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8749    4.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5048   -1.5183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9632   -1.2614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2984   -2.9847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3168   -1.5183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8460   -3.6983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5173   -3.2106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9418   -1.2742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622   -1.4399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8739   -0.2329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5752   -4.4571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6316   -2.2365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0365   -3.0972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8138   -0.3529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7399    0.6471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3549    0.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7534    1.5648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958   -2.5966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9308    3.0397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5323    2.3495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2209    2.3745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6195    3.0648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3682   -1.1820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8349   -0.5896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4108    2.0771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7968    4.5397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3983    3.8495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1849    3.9202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4118    4.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5649    4.9941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  1 33  1  0  0  0  0
  9  2  1  6  0  0  0
  2 34  1  0  0  0  0
 15  3  1  1  0  0  0
  3 47  1  0  0  0  0
  4 22  1  0  0  0  0
  4 53  1  0  0  0  0
  5 22  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  1  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  1  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  2  0  0  0  0
 12 32  1  0  0  0  0
 13 17  2  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 20  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9548881

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
404

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAACAAADRSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAFAIAAQAAUAAFwAAIEAPAwKAOgAAAAAAAAAAAAAAAAAAAAIQADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-3-pentenoic acid

> <PUBCHEM_IUPAC_NAME>
(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-5-[(1S,2R,3R,5S)-3,5-bis(oxidanyl)-2-[(E,3S)-3-oxidanyloct-1-enyl]cyclopentyl]pent-3-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14-,15+,16-,17+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IDKLJIUIJUVJNR-JSEKUSAISA-N

> <PUBCHEM_XLOGP3>
2.1

> <PUBCHEM_EXACT_MASS>
326.209324

> <PUBCHEM_MOLECULAR_FORMULA>
C18H30O5

> <PUBCHEM_MOLECULAR_WEIGHT>
326.4278

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(C=CC1C(CC(C1CC=CCC(=O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@H]1C/C=C\CC(=O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
98

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.209324

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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>
8  1  6
9  2  6
15  3  5
6  11  5
7  12  5

$$$$