133561687
  -OEChem-04292400392D

116117  0     1  0  0  0  0  0999 V2000
   13.9253   -1.3083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8933   -2.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9573   -2.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5875   -1.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1991   -2.3678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0969    3.5617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3174    3.6549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7343   -0.7205    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.1163   -0.7205    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.4253    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4253    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6854   -1.0295    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1652   -1.0295    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.4285   -0.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4221   -0.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3796   -0.6694    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.4710   -0.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1227   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7279   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0738   -0.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.8169    0.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0337    0.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1501   -2.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0826    0.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3395    0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3580   -3.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2053    1.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884    0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1564    0.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8995    1.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    1.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8506    1.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    0.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5937    1.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5448    1.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    1.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2879    2.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2661    1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8313   -1.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0193   -1.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3605    0.8472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4901    0.8472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8188    0.3595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2750   -1.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5756   -1.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7196    0.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9692   -0.8610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9824   -1.0511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4138    0.5472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6341    0.3814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3283    0.7416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   29.9882    3.3974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.8254    2.3064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.3772    2.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.6958    3.5397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 42110  1  0  0  0  0
 42111  1  0  0  0  0
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 43112  1  0  0  0  0
 44 46  1  0  0  0  0
 44113  1  0  0  0  0
 46114  1  0  0  0  0
 46115  1  0  0  0  0
 46116  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
133561687

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
827

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
30

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAASIAAAAAAAAAAAAAAAAAAAAAGgAACAAADBSggAICCAAABgCIAiDSCAAAAAAgAAAACAEAAEgBFBIAIQACUAAFgAALIYPI6KyAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[3-hydroxy-1-[5-(1-hydroxytridecyl)tetrahydrofuran-2-yl]-15-(2-methyl-5-oxo-2H-furan-4-yl)pentadecyl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [3-hydroxy-1-[5-(1-hydroxytridecyl)-2-oxolanyl]-15-(2-methyl-5-oxo-2H-furan-4-yl)pentadecyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[3-hydroxy-1-[5-(1-hydroxytridecyl)oxolan-2-yl]-15-(2-methyl-5-oxo-2<I>H</I>-furan-4-yl)pentadecyl] acetate

> <PUBCHEM_IUPAC_NAME>
[3-hydroxy-1-[5-(1-hydroxytridecyl)oxolan-2-yl]-15-(2-methyl-5-oxo-2H-furan-4-yl)pentadecyl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[15-(2-methyl-5-oxidanylidene-2H-furan-4-yl)-3-oxidanyl-1-[5-(1-oxidanyltridecyl)oxolan-2-yl]pentadecyl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [3-hydroxy-1-[5-(1-hydroxytridecyl)tetrahydrofuran-2-yl]-15-(5-keto-2-methyl-2H-furan-4-yl)pentadecyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C39H70O7/c1-4-5-6-7-8-9-14-17-20-23-26-35(42)36-27-28-37(46-36)38(45-32(3)40)30-34(41)25-22-19-16-13-11-10-12-15-18-21-24-33-29-31(2)44-39(33)43/h29,31,34-38,41-42H,4-28,30H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
FPQIHOHGIGXPEO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
12.2

> <PUBCHEM_EXACT_MASS>
650.51215457

> <PUBCHEM_MOLECULAR_FORMULA>
C39H70O7

> <PUBCHEM_MOLECULAR_WEIGHT>
651.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCC(C1CCC(O1)C(CC(CCCCCCCCCCCCC2=CC(OC2=O)C)O)OC(=O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCC(C1CCC(O1)C(CC(CCCCCCCCCCCCC2=CC(OC2=O)C)O)OC(=O)C)O

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
650.51215457

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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  14  3
13  3  3
16  4  3
44  46  3
8  10  3
9  11  3

$$$$
