20839099
  -OEChem-05102419222D

 78 77  0     1  0  0  0  0  0999 V2000
    6.5991    1.8100    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    2.3100    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0991    0.9440    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0991    2.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1406   15.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445    7.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445    6.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8105    5.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8105    7.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    6.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    7.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445    7.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445    8.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8105    8.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5426    7.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    9.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765   10.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0010    1.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2690    1.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8105   10.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    1.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5426   10.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5426   11.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4086   12.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4086   13.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5426   13.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2746   13.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2746   14.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3339    6.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7324    5.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2090    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8886    5.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2871    6.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445    7.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    7.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445    6.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814    8.4610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345    8.6879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9076    7.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2736    9.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526    7.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0795    8.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326    8.3219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    8.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205   11.3219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2736   11.0949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   10.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0795   10.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0056   12.0949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9455   11.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526   14.3219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0056   14.0949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326   13.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8116   13.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0626   15.3676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6640   14.6773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1406   15.9049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
 24  2  1  1  0  0  0
  2 65  1  0  0  0  0
 25  3  1  1  0  0  0
  3 66  1  0  0  0  0
 28  4  1  1  0  0  0
 26  5  1  6  0  0  0
  5 69  1  0  0  0  0
  6 30  1  0  0  0  0
  6 70  1  0  0  0  0
  7 31  2  0  0  0  0
 11 37  1  0  0  0  0
 11 78  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 21  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 22  2  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 23  1  0  0  0  0
 22 54  1  0  0  0  0
 23 27  1  0  0  0  0
 23 29  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 55  1  0  0  0  0
 25 28  1  0  0  0  0
 25 56  1  0  0  0  0
 26 30  1  0  0  0  0
 26 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 31  1  0  0  0  0
 28 61  1  0  0  0  0
 29 32  1  0  0  0  0
 29 62  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 31 67  1  0  0  0  0
 32 33  2  0  0  0  0
 32 68  1  0  0  0  0
 33 34  1  0  0  0  0
 33 71  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
 36 37  1  0  0  0  0
 36 75  1  0  0  0  0
 37 76  1  0  0  0  0
 37 77  1  0  0  0  0
M  CHG  2   8  -1   9  -1
M  END
> <PUBCHEM_COMPOUND_CID>
20839099

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
747

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAIAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACCAADhSggAICAAAAAxCIQihSgIIAAAAgAAAICAFAAAgJFBYAAQAAUAAFoAAJkAPK7MRPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;[(1S,2S,3R,4R)-1-formyl-2,3,4,5-tetrahydroxy-pentyl] phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)-1-nona-2,4,6,8-tetraenol;[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>E</I>,4<I>E</I>,6<I>E</I>,8<I>E</I>)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;[(2<I>S</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] phosphate

> <PUBCHEM_IUPAC_NAME>
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;[(2S,3S,4R,5R)-3,4,5,6-tetrakis(oxidanyl)-1-oxidanylidene-hexan-2-yl] phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;[(1S,2S,3R,4R)-1-formyl-2,3,4,5-tetrahydroxy-pentyl] phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H30O.C6H13O9P/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5;7-1-3(9)5(10)6(11)4(2-8)15-16(12,13)14/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3;2-7,9-11H,1H2,(H2,12,13,14)/p-2/b9-6+,12-11+,16-8+,17-13+;/t;3-,4-,5-,6-/m.1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CSYMKPAKPUXVPI-UJDOYFGCSA-L

> <PUBCHEM_EXACT_MASS>
544.24373450

> <PUBCHEM_MOLECULAR_FORMULA>
C26H41O10P-2

> <PUBCHEM_MOLECULAR_WEIGHT>
544.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C.C(C(C(C(C(C=O)OP(=O)([O-])[O-])O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C.C([C@H]([C@H]([C@@H]([C@@H](C=O)OP(=O)([O-])[O-])O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
191

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
544.24373450

> <PUBCHEM_TOTAL_CHARGE>
-2

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  2  5
25  3  5
28  4  5
26  5  6

$$$$