130796
  -OEChem-04192417572D

 49 50  0     1  0  0  0  0  0999 V2000
    6.8671   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010   -2.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -2.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2331    2.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7700    2.4610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5431    3.3080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    3.0810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3531    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331    2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
 12  1  1  1  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
 13  3  1  6  0  0  0
  3 46  1  0  0  0  0
 15  4  1  1  0  0  0
  4 47  1  0  0  0  0
 16  5  1  6  0  0  0
  5 48  1  0  0  0  0
  6 21  1  0  0  0  0
  6 49  1  0  0  0  0
  7 23  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 17  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  1  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
130796

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
473

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAkQAAAAAAAAAAAAAAAGgAACAAADhSwgAMCCAAABgCIAghQgAAAAAAgAAAACAEAAEgREBIAAAAiQAAFwAAPAQPI7MzPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4R)-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-cyclohexene-1-carbaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
(4R)-2,6,6-trimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1-cyclohexenecarboxaldehyde

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>R</I>)-2,6,6-trimethyl-4-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carbaldehyde

> <PUBCHEM_IUPAC_NAME>
(4R)-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carbaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4R)-4-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2,6,6-trimethyl-cyclohexene-1-carbaldehyde

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4R)-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-cyclohexene-1-carbaldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H26O7/c1-8-4-9(5-16(2,3)10(8)6-17)22-15-14(21)13(20)12(19)11(7-18)23-15/h6,9,11-15,18-21H,4-5,7H2,1-3H3/t9-,11-,12-,13+,14-,15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WMHJCSAICLADIN-WYWSWGBSSA-N

> <PUBCHEM_XLOGP3_AA>
-0.5

> <PUBCHEM_EXACT_MASS>
330.16785316

> <PUBCHEM_MOLECULAR_FORMULA>
C16H26O7

> <PUBCHEM_MOLECULAR_WEIGHT>
330.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(CC(C1)OC2C(C(C(C(O2)CO)O)O)O)(C)C)C=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(C[C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)C=O

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.16785316

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  1  5
9  1  6
18  21  5
13  3  6
15  4  5
16  5  6

$$$$