23668603
  -OEChem-04262415482D

 54 52  0     1  0  0  0  0  0999 V2000
   15.8564    1.5600    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   11.5263    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    1.0600    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.1244    2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.0600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5263    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    2.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    2.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    2.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    2.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    2.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    2.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    0.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    0.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    2.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    2.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    2.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6477    0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0463   -0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7349   -0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3364    0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 19  2  0  0  0  0
  3 23  1  0  0  0  0
  4 23  2  0  0  0  0
  5 24  1  0  0  0  0
  5 54  1  0  0  0  0
  6 24  2  0  0  0  0
 18  7  1  6  0  0  0
  7 19  1  0  0  0  0
  7 48  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 19  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 21  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  0  0  0  0
 18 45  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 24  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
M  CHG  2   1   1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23668603

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
363

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQCCALAAgAIAAGQGAAAAAAAAAAAAIGIAAACABIAgCAEQAAEFgCQAAG8roCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;(2S)-2-(dodecanoylamino)-5-hydroxy-5-oxo-pentanoate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;(2S)-5-hydroxy-5-oxo-2-(1-oxododecylamino)pentanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;(2<I>S</I>)-2-(dodecanoylamino)-5-hydroxy-5-oxopentanoate

> <PUBCHEM_IUPAC_NAME>
sodium;(2S)-2-(dodecanoylamino)-5-hydroxy-5-oxopentanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;(2S)-2-(dodecanoylamino)-5-oxidanyl-5-oxidanylidene-pentanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;(2S)-5-hydroxy-5-keto-2-(lauroylamino)valerate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H31NO5.Na/c1-2-3-4-5-6-7-8-9-10-11-15(19)18-14(17(22)23)12-13-16(20)21;/h14H,2-13H2,1H3,(H,18,19)(H,20,21)(H,22,23);/q;+1/p-1/t14-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
IWIUXJGIDSGWDN-UQKRIMTDSA-M

> <PUBCHEM_EXACT_MASS>
351.20216734

> <PUBCHEM_MOLECULAR_FORMULA>
C17H30NNaO5

> <PUBCHEM_MOLECULAR_WEIGHT>
351.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)[O-].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)[O-].[Na+]

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
351.20216734

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  3  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  7  6

$$$$