71312947
  -OEChem-04272401092D

 55 55  0     1  0  0  0  0  0999 V2000
    4.2690    1.9050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.4050    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.9050    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
    8.5991    0.4050    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
    6.8671    3.4050    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
    4.2690    0.9050    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
    7.7331    3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.9050    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2690    1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.4050    0.0000 N   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  1  0  0  0  0  0  0  0  0  0
    6.0010    0.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331    1.9050    0.0000 C   0  0  2  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
    5.1350   -2.5950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671    2.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -2.0950    0.0000 C   0  0  2  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
    5.1350    0.4050    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
    8.5991    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.9050    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
    8.2700    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4750    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
    7.4040    2.7150    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
    4.7365   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    2.0950    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
    8.5991   -0.2150    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
    6.3301    3.7150    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
    9.7751    3.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551    4.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  2  0  0  0  0
  1 16  2  0  0  0  0
 18  3  1  6  0  0  0
 22  3  1  1  0  0  0
  4 20  1  0  0  0  0
  4 25  1  0  0  0  0
  5 22  1  0  0  0  0
  5 27  1  0  0  0  0
 19  6  1  1  0  0  0
  6 47  1  0  0  0  0
 23  7  1  6  0  0  0
  7 48  1  0  0  0  0
 24  8  1  1  0  0  0
  8 49  1  0  0  0  0
  9 25  1  0  0  0  0
  9 50  1  0  0  0  0
 26 10  1  1  0  0  0
 10 51  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 52  1  0  0  0  0
 13 30  2  0  0  0  0
 21 17  1  6  0  0  0
 17 30  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 28  1  1  0  0  0
 20 34  1  0  0  0  0
 21 25  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 26  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 27  1  0  0  0  0
 26 40  1  0  0  0  0
 27 29  1  1  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 30 31  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
M  CHG  2   2   1  14  -1
M  END
> <PUBCHEM_COMPOUND_CID>
71312947

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
691

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByPCBAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAHgAQCAAACDzxgAcCCALABgAIAAEQEDAAAAAAAAAAAIAIAAATEAIAgAAnQAAHFgCXAAHwcA8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-3-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]methyl sulfate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-acetamido-4,6-dihydroxy-3-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate

> <PUBCHEM_IUPAC_NAME>
sodium;[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;[(2R,3S,4R,5R)-5-acetamido-3-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,6-bis(oxidanyl)oxan-2-yl]methyl sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl sulfate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H25NO14S.Na/c1-4(17)15-7-9(19)12(6(27-13(7)22)3-26-30(23,24)25)29-14-11(21)10(20)8(18)5(2-16)28-14;/h5-14,16,18-22H,2-3H2,1H3,(H,15,17)(H,23,24,25);/q;+1/p-1/t5-,6-,7-,8+,9-,10+,11-,12-,13?,14+;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
HYBYWGBGWQCPKW-UYYNWBDWSA-M

> <PUBCHEM_EXACT_MASS>
485.08151989

> <PUBCHEM_MOLECULAR_FORMULA>
C14H24NNaO14S

> <PUBCHEM_MOLECULAR_WEIGHT>
485.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1C(C(C(OC1O)COS(=O)(=O)[O-])OC2C(C(C(C(O2)CO)O)O)O)O.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)COS(=O)(=O)[O-])O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O.[Na+]

> <PUBCHEM_CACTVS_TPSA>
253

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
485.08151989

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
2  14  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
26  10  5
21  17  6
20  28  5
27  29  5
18  3  6
22  3  5
19  6  5
23  7  6
24  8  5
25  9  3

$$$$