5352449
  DSViewer          3D                             0

 46 45  0  0  0  0  0  0  0  0999 V2000
    1.1309   -0.7869   -0.8400 O   0  0  0  0  0  0  0  0  0  1
    1.5255    0.0540    0.2554 C   0  0  3  0  0  0  0  0  0  2
    2.9566    0.5939    0.0585 C   0  0  0  0  0  0  0  0  0  3
    3.9995   -0.5411   -0.0651 C   0  0  0  0  0  0  0  0  0  4
    7.7844    0.2323   -0.1179 C   0  0  0  0  0  0  0  0  0  5
    6.4987   -0.5603   -0.1316 C   0  0  0  0  0  0  0  0  0  6
    5.3511    0.1188   -0.0938 C   0  0  0  0  0  0  0  0  0  7
    9.0487   -0.6509   -0.0917 C   0  0  0  0  0  0  0  0  0  8
    1.4913   -0.7683    1.5573 C   0  0  0  0  0  0  0  0  0  9
    0.5961    1.2417    0.4085 C   0  0  0  0  0  0  0  0  0 10
   10.2629    0.3013   -0.0283 C   0  0  0  0  0  0  0  0  0 11
    6.5108   -2.0684   -0.1594 C   0  0  0  0  0  0  0  0  0 12
   11.5567   -0.4570   -0.0265 C   0  0  0  0  0  0  0  0  0 13
   -0.6420    1.2315   -0.0819 C   0  0  0  0  0  0  0  0  0 14
   12.7025    0.2309    0.0204 C   0  0  0  0  0  0  0  0  0 15
   13.9924   -0.4649    0.0102 C   0  0  0  0  0  0  0  0  0 16
   15.2646    0.3382    0.0617 C   0  0  0  0  0  0  0  0  0 17
   14.0447   -1.7867   -0.0563 C   0  0  0  0  0  0  0  0  0 18
    2.9827    1.1945   -0.8507 H   0  0  0  0  0  0  0  0  0 19
    3.2168    1.2174    0.9139 H   0  0  0  0  0  0  0  0  0 20
    3.9272   -1.2130    0.7902 H   0  0  0  0  0  0  0  0  0 21
    3.8361   -1.1035   -0.9844 H   0  0  0  0  0  0  0  0  0 22
    7.8162    0.8544   -1.0124 H   0  0  0  0  0  0  0  0  0 23
    7.7888    0.8679    0.7677 H   0  0  0  0  0  0  0  0  0 24
    5.3950    1.2079   -0.0831 H   0  0  0  0  0  0  0  0  0 25
    9.0347   -1.2986    0.7849 H   0  0  0  0  0  0  0  0  0 26
    9.0979   -1.2607   -0.9939 H   0  0  0  0  0  0  0  0  0 27
    1.7897   -0.1370    2.3943 H   0  0  0  0  0  0  0  0  0 28
    2.1792   -1.6098    1.4743 H   0  0  0  0  0  0  0  0  0 29
    0.4809   -1.1407    1.7260 H   0  0  0  0  0  0  0  0  0 30
    0.9509    2.1282    0.9343 H   0  0  0  0  0  0  0  0  0 31
   10.2408    0.9615   -0.8953 H   0  0  0  0  0  0  0  0  0 32
   10.1996    0.8956    0.8833 H   0  0  0  0  0  0  0  0  0 33
    5.4863   -2.4404   -0.1656 H   0  0  0  0  0  0  0  0  0 34
    7.0280   -2.4444    0.7233 H   0  0  0  0  0  0  0  0  0 35
    7.0268   -2.4116   -1.0561 H   0  0  0  0  0  0  0  0  0 36
    0.2236   -1.1535   -0.6784 H   0  0  0  0  0  0  0  0  0 37
   11.5630   -1.5464   -0.0626 H   0  0  0  0  0  0  0  0  0 38
   -1.0117    0.3526   -0.6102 H   0  0  0  0  0  0  0  0  0 39
   -1.2857    2.1019    0.0451 H   0  0  0  0  0  0  0  0  0 40
   12.6769    1.3196    0.0667 H   0  0  0  0  0  0  0  0  0 41
   16.1212   -0.3356    0.0462 H   0  0  0  0  0  0  0  0  0 42
   15.2848    0.9295    0.9772 H   0  0  0  0  0  0  0  0  0 43
   15.3103    1.0031   -0.8008 H   0  0  0  0  0  0  0  0  0 44
   13.1231   -2.3669   -0.1041 H   0  0  0  0  0  0  0  0  0 45
   15.0092   -2.2943   -0.0633 H   0  0  0  0  0  0  0  0  0 46
  1  2  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  2 10  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  3 20  1  0  0  0
  4  7  1  0  0  0
  4 21  1  0  0  0
  4 22  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  5 23  1  0  0  0
  5 24  1  0  0  0
  6  7  2  0  0  0
  6 12  1  0  0  0
  7 25  1  0  0  0
  8 11  1  0  0  0
  8 26  1  0  0  0
  8 27  1  0  0  0
  9 28  1  0  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
 10 14  2  0  0  0
 10 31  1  0  0  0
 11 13  1  0  0  0
 11 32  1  0  0  0
 11 33  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 15  2  0  0  0
 13 38  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 16 18  2  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 45  1  0  0  0
 18 46  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5352449

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
323

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADESAgAACAAAAAgCAAiBCAAAAAAAgAAAICAAAAAgIBAIAAQAAQAAEgAAIkAMAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6E,11E)-3,7,13-trimethyltetradeca-1,6,11,13-tetraen-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(6E,11E)-3,7,13-trimethyl-3-tetradeca-1,6,11,13-tetraenol

> <PUBCHEM_IUPAC_NAME>
(6E,11E)-3,7,13-trimethyltetradeca-1,6,11,13-tetraen-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6E,11E)-3,7,13-trimethyltetradeca-1,6,11,13-tetraen-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6E,11E)-3,7,13-trimethyltetradeca-1,6,11,13-tetraen-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H28O/c1-6-17(5,18)14-10-13-16(4)12-9-7-8-11-15(2)3/h6,8,11,13,18H,1-2,7,9-10,12,14H2,3-5H3/b11-8+,16-13+

> <PUBCHEM_IUPAC_INCHIKEY>
XCTSDLUOCRRDLZ-YZLWMTBJSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
248.214

> <PUBCHEM_MOLECULAR_FORMULA>
C17H28O

> <PUBCHEM_MOLECULAR_WEIGHT>
248.404

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=C)C=CCCCC(=CCCC(C)(C=C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=C)/C=C/CCC/C(=C/CCC(C)(C=C)O)/C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
248.214

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2  1  3

$$$$