53480650
  -OEChem-05302104322D

108107  0     1  0  0  0  0  0999 V2000
   18.4545   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    0.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545    0.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.5885    0.6550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3205    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1865    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    0.1550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.0526    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9186    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7846    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.5167    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3827    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2487    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1147    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9808    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8468    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7128    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5788    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9175   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0515    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7190    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9220    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7880   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5851   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1855   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4511    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6540    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5201   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3171   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1831    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3861    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2521   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0492   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9152    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1181    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9842   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7812   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5297    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   25.8502    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3330   -0.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7976    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   27.5133   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5229    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   29.2453   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.1113    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.3143    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.2688   -0.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.1158   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.8888    0.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 88  1  0  0  0  0
  7  2  1  6  0  0  0
  2 91  1  0  0  0  0
  3 22  1  0  0  0  0
  3100  1  0  0  0  0
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 10  5  1  6  0  0  0
  5 30  1  0  0  0  0
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 22 72  1  0  0  0  0
 23 25  1  0  0  0  0
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 23 70  1  0  0  0  0
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 35 96  1  0  0  0  0
 35 97  1  0  0  0  0
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 36 99  1  0  0  0  0
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 37101  1  0  0  0  0
 37102  1  0  0  0  0
 38103  1  0  0  0  0
 38104  1  0  0  0  0
 38105  1  0  0  0  0
 39106  1  0  0  0  0
 39107  1  0  0  0  0
 39108  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53480650

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
502

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
31

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACDzhgAYCAALAAgAIAAEQEAAAAAAAAAAAAIEIAAADEBIAgAAEQAAHFgCRAAHYyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(1S,2S)-2,3-dihydroxy-1-(hydroxymethyl)heptadecyl]hexadecanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2S,3S)-1,3,4-trihydroxyoctadecan-2-yl]hexadecanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2<I>S</I>,3<I>S</I>)-1,3,4-trihydroxyoctadecan-2-yl]hexadecanamide

> <PUBCHEM_IUPAC_NAME>
N-[(2S,3S)-1,3,4-trihydroxyoctadecan-2-yl]hexadecanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2S,3S)-1,3,4-tris(oxidanyl)octadecan-2-yl]hexadecanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1S,2S)-2,3-dihydroxy-1-methylol-heptadecyl]palmitamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H69NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(38)35-31(30-36)34(39)32(37)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,34,36-37,39H,3-30H2,1-2H3,(H,35,38)/t31-,32?,34-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IVBULNXGVIHEKN-AUOMWKRBSA-N

> <PUBCHEM_XLOGP3_AA>
12.2

> <PUBCHEM_EXACT_MASS>
555.52265968

> <PUBCHEM_MOLECULAR_FORMULA>
C34H69NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
555.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCC(=O)NC(CO)C(C(CCCCCCCCCCCCCC)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](C(CCCCCCCCCCCCCC)O)O

> <PUBCHEM_CACTVS_TPSA>
89.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
555.52265968

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
6  1  3
7  2  6
10  5  6

$$$$
