155899187
  -OEChem-04282423512D

 82 82  0     1  0  0  0  0  0999 V2000
    8.8301   -2.2390    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -0.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    2.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    2.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    0.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    0.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5980   -4.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.8730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8302   -2.2390    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.8301   -0.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    3.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.8730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2942    3.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    3.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    5.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    5.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2942    6.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5980   -2.3730    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -1.3730    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -2.8730    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -1.3730    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -0.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    0.4930    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9641    0.9930    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6962    0.9930    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -3.8730    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9641    1.9930    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6962    1.9930    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3302   -4.3730    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3302   -1.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    2.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    3.4930    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3302   -5.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4282    3.9930    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6962    3.9930    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4282    4.9930    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -2.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    4.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2942    5.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.0629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -0.7530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0656   -0.3981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9641    0.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    0.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0252    3.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611    0.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0991    0.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5980   -4.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -5.2654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -5.9556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9651    4.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1592    4.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7332   -4.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4282    5.6130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611    3.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3100   -3.4100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3067    4.8854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    5.5756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -6.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8312    3.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932    3.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8312    5.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    6.1130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    6.1130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 23  1  0  0  0  0
  3 27  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
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  7 28  1  0  0  0  0
  7 62  1  0  0  0  0
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  8 63  1  0  0  0  0
  9 30  1  0  0  0  0
  9 64  1  0  0  0  0
 10 33  1  0  0  0  0
 10 69  1  0  0  0  0
 11 34  1  0  0  0  0
 12 34  2  0  0  0  0
 13 35  1  0  0  0  0
 13 71  1  0  0  0  0
 14 37  1  0  0  0  0
 14 77  1  0  0  0  0
 15 39  1  0  0  0  0
 15 78  1  0  0  0  0
 16 40  1  0  0  0  0
 16 79  1  0  0  0  0
 17 38  2  0  0  0  0
 18 41  1  0  0  0  0
 18 81  1  0  0  0  0
 19 43  1  0  0  0  0
 19 82  1  0  0  0  0
 20 44  2  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 21 56  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 45  1  0  0  0  0
 23 26  1  0  0  0  0
 23 34  1  0  0  0  0
 24 30  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 50  1  0  0  0  0
 28 31  1  0  0  0  0
 28 51  1  0  0  0  0
 29 32  1  0  0  0  0
 29 52  1  0  0  0  0
 30 33  1  0  0  0  0
 30 53  1  0  0  0  0
 31 35  1  0  0  0  0
 31 54  1  0  0  0  0
 32 55  1  0  0  0  0
 33 37  1  0  0  0  0
 33 57  1  0  0  0  0
 35 58  1  0  0  0  0
 35 59  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 61  1  0  0  0  0
 37 65  1  0  0  0  0
 37 66  1  0  0  0  0
 38 42  1  0  0  0  0
 39 41  1  0  0  0  0
 39 67  1  0  0  0  0
 40 43  1  0  0  0  0
 40 68  1  0  0  0  0
 41 44  1  0  0  0  0
 41 70  1  0  0  0  0
 42 72  1  0  0  0  0
 42 73  1  0  0  0  0
 42 74  1  0  0  0  0
 43 75  1  0  0  0  0
 43 76  1  0  0  0  0
 44 80  1  0  0  0  0
M  CHG  2   1   1  11  -1
M  END
> <PUBCHEM_COMPOUND_CID>
155899187

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
934

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
19

> <PUBCHEM_CACTVS_HBOND_DONOR>
12

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6PiAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAHgAQCAAACDzxgAcCCALABgAIAAmQmAIAAAAAAAAAAIFIAAATEBYAgAQnQAAHNgCXAAH6/a/QAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;5-acetamido-2-[2-[1-(1,2-dihydroxyethyl)-2,3-dihydroxy-4-oxo-butoxy]-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)tetrahydropyran-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;5-acetamido-2-[[3,5-dihydroxy-2-(hydroxymethyl)-6-(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy-4-oxanyl]oxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)-2-oxanecarboxylate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;5-acetamido-2-[3,5-dihydroxy-2-(hydroxymethyl)-6-(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxyoxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
sodium;5-acetamido-2-[3,5-dihydroxy-2-(hydroxymethyl)-6-(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxyoxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;5-acetamido-2-[2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[1,2,4,5-tetrakis(oxidanyl)-6-oxidanylidene-hexan-3-yl]oxy-oxan-4-yl]oxy-4-oxidanyl-6-[1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;5-acetamido-2-[2-[1-(1,2-dihydroxyethyl)-2,3-dihydroxy-4-keto-butoxy]-3,5-dihydroxy-6-methylol-tetrahydropyran-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)tetrahydropyran-2-carboxylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H39NO19.Na/c1-7(29)24-13-8(30)2-23(22(38)39,42-19(13)15(35)10(32)4-26)43-20-16(36)12(6-28)40-21(17(20)37)41-18(11(33)5-27)14(34)9(31)3-25;/h3,8-21,26-28,30-37H,2,4-6H2,1H3,(H,24,29)(H,38,39);/q;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
LTWFUJWFLMHANB-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
655.19357226

> <PUBCHEM_MOLECULAR_FORMULA>
C23H38NNaO19

> <PUBCHEM_MOLECULAR_WEIGHT>
655.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)[O-])OC2C(C(OC(C2O)OC(C(CO)O)C(C(C=O)O)O)CO)O)O.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)[O-])OC2C(C(OC(C2O)OC(C(CO)O)C(C(C=O)O)O)CO)O)O.[Na+]

> <PUBCHEM_CACTVS_TPSA>
346

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
655.19357226

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
15

> <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>
1  11  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
33  10  3
39  15  3
40  16  3
41  18  3
24  2  3
22  21  3
23  34  3
27  3  3
31  35  3
25  5  3
32  6  3
36  6  3
28  7  3
29  8  3
30  9  3

$$$$
