Hmdb loader

Showing metabocard for N-Acetyl-9-O-lactoylneuraminic acid (HMDB0000768)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2021-10-13 04:30:50 UTC
HMDB IDHMDB0000768
Secondary Accession Numbers
  • HMDB00768
Metabolite Identification
Common NameN-Acetyl-9-O-lactoylneuraminic acid
DescriptionN-Acetyl-9-O-lactoylneuraminic acid, also known as 9-O-lactoyl-N-acetylneuraminic acid or neu5,8ac29, belongs to the class of organic compounds known as n-acylneuraminic acids. These are neuraminic acids carrying an N-acyl substituent. N-Acetyl-9-O-lactoylneuraminic acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make N-acetyl-9-O-lactoylneuraminic acid a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on N-Acetyl-9-O-lactoylneuraminic acid.
Structure
Data?1582752155
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0000768 (N-Acetyl-9-O-lactoylneuraminic acid)

N-Acetyl-9-O-lactoylneuraminic acid.mol
  Mrv1652305231920012D          

 26 26  0  0  0  0            999 V2000
    0.6394    2.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.5651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1697    1.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.7401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.3276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0717   -0.9099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.9099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3572   -1.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.9099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.7401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7862    0.3276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.5651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7862    1.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4519    2.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1091    2.9724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.1474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
  2 16  1  0  0  0  0
  1 17  2  0  0  0  0
  1 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  2  0  0  0  0
 11 19  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
Download

3D MOL for HMDB0000768 (N-Acetyl-9-O-lactoylneuraminic acid)

HMDB0000768
     RDKit          3D
N-Acetyl-9-O-lactoylneuraminic acid
 49 49  0  0  0  0  0  0  0  0999 V2000
   -2.2800    4.1106    0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021    2.8400   -0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8305    2.9049   -1.3879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3386    1.5876    0.4700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5525    0.3747   -0.2681 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7154   -0.4356    0.3195 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8958    0.2762    0.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7956   -1.6976   -0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4546   -2.4156   -0.3170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2659   -2.4885    1.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5415   -3.7568   -0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7108   -3.9620   -2.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346   -4.8534   -0.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327   -1.6454   -0.9104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138   -0.5022   -0.1585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1303    0.3511   -0.5249 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1813    0.7758   -1.8496 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1922   -0.3198   -0.2505 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2705   -0.7556    1.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891    0.7069   -0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5470    0.0994   -0.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7316    0.7990   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7516    1.9990   -0.5939 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0431    0.1252    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7167    0.9065    1.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8465   -1.1929    0.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3970    3.8726    1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0318    4.8597    0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482    4.4443    0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0690    1.5303    1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365    0.5709   -1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4372   -0.7645    1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5962   -0.3423   -0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5787   -2.3696   -0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9478   -1.4558   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273   -2.9614    1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2195   -5.4520    0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455   -0.8015    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1708    1.2644    0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692    0.0772   -2.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827   -1.1879   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458    0.0373    1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419    1.0877   -1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1250    1.5611    0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6793    0.1471   -0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4533    1.9792    0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3748    0.5201    2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8233    0.7870    0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0362   -1.2352    0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  2  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 15  5  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  6
  6 32  1  1
  7 33  1  0
  8 34  1  0
  8 35  1  0
 10 36  1  0
 13 37  1  0
 15 38  1  1
 16 39  1  1
 17 40  1  0
 18 41  1  6
 19 42  1  0
 20 43  1  0
 20 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  0
M  END
Download

3D SDF for HMDB0000768 (N-Acetyl-9-O-lactoylneuraminic acid)

N-Acetyl-9-O-lactoylneuraminic acid.mol
  Mrv1652305231920012D          

 26 26  0  0  0  0            999 V2000
    0.6394    2.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.5651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1697    1.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.7401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.3276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0717   -0.9099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.9099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3572   -1.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.9099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.7401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7862    0.3276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.5651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7862    1.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4519    2.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1091    2.9724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.1474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
  2 16  1  0  0  0  0
  1 17  2  0  0  0  0
  1 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  2  0  0  0  0
 11 19  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000768

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)C(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H23NO11/c1-5(16)12(21)25-4-8(19)10(20)11-9(15-6(2)17)7(18)3-14(24,26-11)13(22)23/h5,7-11,16,18-20,24H,3-4H2,1-2H3,(H,15,17)(H,22,23)/t5?,7-,8+,9+,10+,11+,14-/m0/s1

> <INCHI_KEY>
XXNWSGSWDRDYLR-NVZZXFSUSA-N

> <FORMULA>
C14H23NO11

> <MOLECULAR_WEIGHT>
381.3325

> <EXACT_MASS>
381.127110583

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
34.589700176790075

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(2-hydroxypropanoyl)oxy]propyl]-5-acetamido-2,4-dihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.44

> <JCHEM_LOGP>
-3.371295912333333

> <ALOGPS_LOGS>
-0.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.10088884434343

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.836081708227458

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3430942462579258

> <JCHEM_POLAR_SURFACE_AREA>
203.07999999999998

> <JCHEM_REFRACTIVITY>
79.12899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.73e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(2-hydroxypropanoyl)oxy]propyl]-5-acetamido-2,4-dihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0000768 (N-Acetyl-9-O-lactoylneuraminic acid)

HMDB0000768
     RDKit          3D
N-Acetyl-9-O-lactoylneuraminic acid
 49 49  0  0  0  0  0  0  0  0999 V2000
   -2.2800    4.1106    0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021    2.8400   -0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8305    2.9049   -1.3879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3386    1.5876    0.4700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5525    0.3747   -0.2681 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7154   -0.4356    0.3195 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8958    0.2762    0.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7956   -1.6976   -0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4546   -2.4156   -0.3170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2659   -2.4885    1.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5415   -3.7568   -0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7108   -3.9620   -2.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346   -4.8534   -0.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327   -1.6454   -0.9104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138   -0.5022   -0.1585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1303    0.3511   -0.5249 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1813    0.7758   -1.8496 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1922   -0.3198   -0.2505 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2705   -0.7556    1.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891    0.7069   -0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5470    0.0994   -0.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7316    0.7990   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7516    1.9990   -0.5939 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0431    0.1252    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7167    0.9065    1.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8465   -1.1929    0.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3970    3.8726    1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0318    4.8597    0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482    4.4443    0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0690    1.5303    1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365    0.5709   -1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4372   -0.7645    1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5962   -0.3423   -0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5787   -2.3696   -0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9478   -1.4558   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273   -2.9614    1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2195   -5.4520    0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455   -0.8015    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1708    1.2644    0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692    0.0772   -2.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827   -1.1879   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458    0.0373    1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419    1.0877   -1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1250    1.5611    0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6793    0.1471   -0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4533    1.9792    0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3748    0.5201    2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8233    0.7870    0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0362   -1.2352    0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  2  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 15  5  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  6
  6 32  1  1
  7 33  1  0
  8 34  1  0
  8 35  1  0
 10 36  1  0
 13 37  1  0
 15 38  1  1
 16 39  1  1
 17 40  1  0
 18 41  1  6
 19 42  1  0
 20 43  1  0
 20 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  0
M  END
Download

PDB for HMDB0000768 (N-Acetyl-9-O-lactoylneuraminic acid)

HEADER    PROTEIN                                 23-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: N-Acetyl-9-O-lactoylneuraminic acid.mol           
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAY-19         0                                  
HETATM    1  C   UNK     0       1.194   4.369   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.667   2.922   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.183   2.654   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.667   1.382   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.667   0.612   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.667  -0.928   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.001  -1.698   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.667  -1.698   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.667  -3.238   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.001  -0.928   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.334  -1.698   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.001   1.382   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -3.334   0.612   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -2.001   2.922   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.334   3.692   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.667   3.692   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.710   4.636   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.204   5.548   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.334  -3.238   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.668  -4.008   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.002  -3.238   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.668  -5.548   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.001  -4.008   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.668   1.382   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.668   2.922   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -6.002   0.612   0.000  0.00  0.00           C+0
CONECT    1    2   17   18                                                  
CONECT    2    1    3    4   16                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   19                                                       
CONECT   12    5   13   14                                                  
CONECT   13   12   24                                                       
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    2                                                       
CONECT   17    1                                                            
CONECT   18    1                                                            
CONECT   19   20   23   11                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   19                                                            
CONECT   24   25   26   13                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END
Download

3D PDB for HMDB0000768 (N-Acetyl-9-O-lactoylneuraminic acid)

COMPND    HMDB0000768
HETATM    1  C1  UNL     1      -2.280   4.111   0.587  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.502   2.840  -0.179  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.830   2.905  -1.388  1.00  0.00           O  
HETATM    4  N1  UNL     1      -2.339   1.588   0.470  1.00  0.00           N  
HETATM    5  C3  UNL     1      -2.552   0.375  -0.268  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.715  -0.436   0.320  1.00  0.00           C  
HETATM    7  O2  UNL     1      -4.896   0.276   0.294  1.00  0.00           O  
HETATM    8  C5  UNL     1      -3.796  -1.698  -0.519  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.455  -2.416  -0.317  1.00  0.00           C  
HETATM   10  O3  UNL     1      -2.266  -2.488   1.059  1.00  0.00           O  
HETATM   11  C7  UNL     1      -2.541  -3.757  -0.879  1.00  0.00           C  
HETATM   12  O4  UNL     1      -2.711  -3.962  -2.099  1.00  0.00           O  
HETATM   13  O5  UNL     1      -2.435  -4.853  -0.043  1.00  0.00           O  
HETATM   14  O6  UNL     1      -1.433  -1.645  -0.910  1.00  0.00           O  
HETATM   15  C8  UNL     1      -1.314  -0.502  -0.158  1.00  0.00           C  
HETATM   16  C9  UNL     1      -0.130   0.351  -0.525  1.00  0.00           C  
HETATM   17  O7  UNL     1      -0.181   0.776  -1.850  1.00  0.00           O  
HETATM   18  C10 UNL     1       1.192  -0.320  -0.251  1.00  0.00           C  
HETATM   19  O8  UNL     1       1.271  -0.756   1.070  1.00  0.00           O  
HETATM   20  C11 UNL     1       2.289   0.707  -0.440  1.00  0.00           C  
HETATM   21  O9  UNL     1       3.547   0.099  -0.180  1.00  0.00           O  
HETATM   22  C12 UNL     1       4.732   0.799  -0.275  1.00  0.00           C  
HETATM   23  O10 UNL     1       4.752   1.999  -0.594  1.00  0.00           O  
HETATM   24  C13 UNL     1       6.043   0.125   0.006  1.00  0.00           C  
HETATM   25  C14 UNL     1       6.717   0.907   1.116  1.00  0.00           C  
HETATM   26  O11 UNL     1       5.846  -1.193   0.343  1.00  0.00           O  
HETATM   27  H1  UNL     1      -2.397   3.873   1.659  1.00  0.00           H  
HETATM   28  H2  UNL     1      -3.032   4.860   0.259  1.00  0.00           H  
HETATM   29  H3  UNL     1      -1.248   4.444   0.352  1.00  0.00           H  
HETATM   30  H4  UNL     1      -2.069   1.530   1.463  1.00  0.00           H  
HETATM   31  H5  UNL     1      -2.836   0.571  -1.320  1.00  0.00           H  
HETATM   32  H6  UNL     1      -3.437  -0.765   1.353  1.00  0.00           H  
HETATM   33  H7  UNL     1      -5.596  -0.342  -0.066  1.00  0.00           H  
HETATM   34  H8  UNL     1      -4.579  -2.370  -0.120  1.00  0.00           H  
HETATM   35  H9  UNL     1      -3.948  -1.456  -1.591  1.00  0.00           H  
HETATM   36  H10 UNL     1      -1.427  -2.961   1.297  1.00  0.00           H  
HETATM   37  H11 UNL     1      -3.219  -5.452   0.213  1.00  0.00           H  
HETATM   38  H12 UNL     1      -1.245  -0.802   0.907  1.00  0.00           H  
HETATM   39  H13 UNL     1      -0.171   1.264   0.105  1.00  0.00           H  
HETATM   40  H14 UNL     1      -0.469   0.077  -2.470  1.00  0.00           H  
HETATM   41  H15 UNL     1       1.383  -1.188  -0.896  1.00  0.00           H  
HETATM   42  H16 UNL     1       1.546   0.037   1.625  1.00  0.00           H  
HETATM   43  H17 UNL     1       2.242   1.088  -1.469  1.00  0.00           H  
HETATM   44  H18 UNL     1       2.125   1.561   0.246  1.00  0.00           H  
HETATM   45  H19 UNL     1       6.679   0.147  -0.915  1.00  0.00           H  
HETATM   46  H20 UNL     1       6.453   1.979   0.996  1.00  0.00           H  
HETATM   47  H21 UNL     1       6.375   0.520   2.086  1.00  0.00           H  
HETATM   48  H22 UNL     1       7.823   0.787   0.978  1.00  0.00           H  
HETATM   49  H23 UNL     1       5.036  -1.235   0.916  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    3    4
CONECT    4    5   30
CONECT    5    6   15   31
CONECT    6    7    8   32
CONECT    7   33
CONECT    8    9   34   35
CONECT    9   10   11   14
CONECT   10   36
CONECT   11   12   12   13
CONECT   13   37
CONECT   14   15
CONECT   15   16   38
CONECT   16   17   18   39
CONECT   17   40
CONECT   18   19   20   41
CONECT   19   42
CONECT   20   21   43   44
CONECT   21   22
CONECT   22   23   23   24
CONECT   24   25   26   45
CONECT   25   46   47   48
CONECT   26   49
END
Download

SMILES for HMDB0000768 (N-Acetyl-9-O-lactoylneuraminic acid)

CC(O)C(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O
Download

INCHI for HMDB0000768 (N-Acetyl-9-O-lactoylneuraminic acid)

InChI=1S/C14H23NO11/c1-5(16)12(21)25-4-8(19)10(20)11-9(15-6(2)17)7(18)3-14(24,26-11)13(22)23/h5,7-11,16,18-20,24H,3-4H2,1-2H3,(H,15,17)(H,22,23)/t5?,7-,8+,9+,10+,11+,14-/m0/s1
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
N-Acetyl-9-O-lactoylneuraminateGenerator
5-(Acetylamino)-3,5-dideoxy-9-(2-hydroxypropanoateHMDB
5-(Acetylamino)-3,5-dideoxy-9-(2-hydroxypropanoate) D-glycero-D-galacto-2-nonulosonateHMDB
5-(Acetylamino)-3,5-dideoxy-9-(2-hydroxypropanoate) D-glycero-D-galacto-2-nonulosonic acidHMDB
5-(Acetylamino)-3,5-dideoxy-9-(2-hydroxypropanoic acidHMDB
9-O-Lactoyl-N-acetylneuraminic acidHMDB
Neu5,8ac29HMDB
Neu5ac9LTHMDB
(2S,4S,5R,6R)-6-[(1R,2R)-1,2-Dihydroxy-3-[(2-hydroxypropanoyl)oxy]propyl]-2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]oxane-2-carboxylateHMDB
N-Acetyl-9-O-lactoylneuraminic acidMeSH
Chemical FormulaC14H23NO11
Average Molecular Weight381.3325
Monoisotopic Molecular Weight381.127110583
IUPAC Name(2S,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(2-hydroxypropanoyl)oxy]propyl]-5-acetamido-2,4-dihydroxyoxane-2-carboxylic acid
Traditional Name(2S,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(2-hydroxypropanoyl)oxy]propyl]-5-acetamido-2,4-dihydroxyoxane-2-carboxylic acid
CAS Registry Number92935-30-3
SMILES
CC(O)C(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O
InChI Identifier
InChI=1S/C14H23NO11/c1-5(16)12(21)25-4-8(19)10(20)11-9(15-6(2)17)7(18)3-14(24,26-11)13(22)23/h5,7-11,16,18-20,24H,3-4H2,1-2H3,(H,15,17)(H,22,23)/t5?,7-,8+,9+,10+,11+,14-/m0/s1
InChI KeyXXNWSGSWDRDYLR-NVZZXFSUSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acylneuraminic acids. These are neuraminic acids carrying an N-acyl substituent.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentN-acylneuraminic acids
Alternative Parents
Substituents
  • N-acylneuraminic acid
  • Neuraminic acid
  • C-glucuronide
  • C-glycosyl compound
  • Glycosyl compound
  • Alpha-hydroxy acid
  • Dicarboxylic acid or derivatives
  • Pyran
  • Oxane
  • Hydroxy acid
  • Acetamide
  • Carboxamide group
  • Carboxylic acid ester
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Hemiacetal
  • Carboxylic acid derivative
  • Oxacycle
  • Carboxylic acid
  • Organoheterocyclic compound
  • Alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organonitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility77.3 g/LALOGPS
logP-2.4ALOGPS
logP-3.4ChemAxon
logS-0.69ALOGPS
pKa (Strongest Acidic)2.84ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area203.08 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity79.13 m³·mol⁻¹ChemAxon
Polarizability34.59 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+187.72831661259
DarkChem[M-H]-182.70431661259
AllCCS[M+H]+185.11532859911
AllCCS[M-H]-185.25932859911
DeepCCS[M+H]+177.23230932474
DeepCCS[M-H]-174.83630932474
DeepCCS[M-2H]-207.90630932474
DeepCCS[M+Na]+183.14430932474
AllCCS[M+H]+185.132859911
AllCCS[M+H-H2O]+182.532859911
AllCCS[M+NH4]+187.532859911
AllCCS[M+Na]+188.232859911
AllCCS[M-H]-185.332859911
AllCCS[M+Na-2H]-185.332859911
AllCCS[M+HCOO]-185.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-Acetyl-9-O-lactoylneuraminic acidCC(O)C(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O4510.8Standard polar33892256
N-Acetyl-9-O-lactoylneuraminic acidCC(O)C(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O2564.6Standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acidCC(O)C(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O3036.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-Acetyl-9-O-lactoylneuraminic acid,1TMS,isomer #1CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O[Si](C)(C)C2832.8Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,1TMS,isomer #2CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C2776.1Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,1TMS,isomer #3CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)COC(=O)C(C)O2776.9Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,1TMS,isomer #4CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O2821.6Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,1TMS,isomer #5CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O2778.0Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,1TMS,isomer #6CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O2741.0Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,1TMS,isomer #7CC(=O)N([C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O)[Si](C)(C)C2790.1Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,2TMS,isomer #1CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O[Si](C)(C)C2781.0Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,2TMS,isomer #10CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C2728.8Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,2TMS,isomer #11CC(=O)N([C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C)[Si](C)(C)C2731.5Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,2TMS,isomer #12CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)COC(=O)C(C)O2737.5Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,2TMS,isomer #13CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)COC(=O)C(C)O2782.3Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,2TMS,isomer #14CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)COC(=O)C(C)O2754.1Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,2TMS,isomer #15CC(=O)N([C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)COC(=O)C(C)O)[Si](C)(C)C2745.4Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,2TMS,isomer #16CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O2749.1Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,2TMS,isomer #17CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O2715.7Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,2TMS,isomer #18CC(=O)N([C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O)[Si](C)(C)C2776.3Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,2TMS,isomer #19CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O2693.1Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,2TMS,isomer #2CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O[Si](C)(C)C2832.7Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,2TMS,isomer #20CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O)[Si](C)(C)C2748.9Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,2TMS,isomer #21CC(=O)N([C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O)[Si](C)(C)C2695.9Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,2TMS,isomer #3CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O[Si](C)(C)C2769.9Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,2TMS,isomer #4CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)COC(=O)C(C)O[Si](C)(C)C2799.6Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,2TMS,isomer #5CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O[Si](C)(C)C)O[Si](C)(C)C2782.4Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,2TMS,isomer #6CC(=O)N([C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O[Si](C)(C)C)[Si](C)(C)C2816.5Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,2TMS,isomer #7CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C2712.0Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,2TMS,isomer #8CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C2770.0Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,2TMS,isomer #9CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C2709.3Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TMS,isomer #1CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O[Si](C)(C)C2769.1Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TMS,isomer #10CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)COC(=O)C(C)O[Si](C)(C)C2814.6Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TMS,isomer #11CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O[Si](C)(C)C)O[Si](C)(C)C2759.1Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TMS,isomer #12CC(=O)N([C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O[Si](C)(C)C)[Si](C)(C)C2745.7Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TMS,isomer #13CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COC(=O)C(C)O[Si](C)(C)C)O[Si](C)(C)C2768.2Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TMS,isomer #14CC(=O)N([C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)COC(=O)C(C)O[Si](C)(C)C)[Si](C)(C)C2794.9Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TMS,isomer #15CC(=O)N([C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C2766.4Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TMS,isomer #16CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C2720.3Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TMS,isomer #17CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C2688.1Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TMS,isomer #18CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C2692.4Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TMS,isomer #19CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C)[Si](C)(C)C2710.2Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TMS,isomer #2CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O[Si](C)(C)C2735.1Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TMS,isomer #20CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C2705.6Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TMS,isomer #21CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C2752.8Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TMS,isomer #22CC(=O)N([C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C)[Si](C)(C)C2739.1Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TMS,isomer #23CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C2735.2Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TMS,isomer #24CC(=O)N([C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C)[Si](C)(C)C2689.1Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TMS,isomer #25CC(=O)N([C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C)[Si](C)(C)C2733.1Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TMS,isomer #26CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)COC(=O)C(C)O2750.2Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TMS,isomer #27CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)COC(=O)C(C)O2733.4Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TMS,isomer #28CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)COC(=O)C(C)O)[Si](C)(C)C2745.1Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TMS,isomer #29CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)COC(=O)C(C)O2736.6Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TMS,isomer #3CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)COC(=O)C(C)O[Si](C)(C)C2775.8Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TMS,isomer #30CC(=O)N([C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)COC(=O)C(C)O)[Si](C)(C)C2765.4Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TMS,isomer #31CC(=O)N([C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)COC(=O)C(C)O)[Si](C)(C)C2727.1Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TMS,isomer #32CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O2670.6Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TMS,isomer #33CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O)[Si](C)(C)C2734.7Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TMS,isomer #34CC(=O)N([C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O)[Si](C)(C)C2704.4Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TMS,isomer #35CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O)[Si](C)(C)C2696.5Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TMS,isomer #4CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O[Si](C)(C)C)O[Si](C)(C)C2741.7Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TMS,isomer #5CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O[Si](C)(C)C)[Si](C)(C)C2772.7Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TMS,isomer #6CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O[Si](C)(C)C2748.1Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TMS,isomer #7CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)COC(=O)C(C)O[Si](C)(C)C2827.8Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TMS,isomer #8CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O[Si](C)(C)C)O[Si](C)(C)C2803.3Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TMS,isomer #9CC(=O)N([C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O[Si](C)(C)C)[Si](C)(C)C2799.1Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TMS,isomer #1CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O[Si](C)(C)C2725.0Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TMS,isomer #10CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C2773.7Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TMS,isomer #11CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)COC(=O)C(C)O[Si](C)(C)C2786.3Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TMS,isomer #12CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O[Si](C)(C)C)O[Si](C)(C)C2764.5Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TMS,isomer #13CC(=O)N([C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O[Si](C)(C)C)[Si](C)(C)C2772.5Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TMS,isomer #14CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COC(=O)C(C)O[Si](C)(C)C)O[Si](C)(C)C2810.3Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TMS,isomer #15CC(=O)N([C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)COC(=O)C(C)O[Si](C)(C)C)[Si](C)(C)C2822.0Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TMS,isomer #16CC(=O)N([C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C2797.7Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TMS,isomer #17CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COC(=O)C(C)O[Si](C)(C)C)O[Si](C)(C)C2797.6Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TMS,isomer #18CC(=O)N([C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)COC(=O)C(C)O[Si](C)(C)C)[Si](C)(C)C2791.6Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TMS,isomer #19CC(=O)N([C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C2765.6Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TMS,isomer #2CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)COC(=O)C(C)O[Si](C)(C)C2794.6Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TMS,isomer #20CC(=O)N([C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COC(=O)C(C)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C2786.3Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TMS,isomer #21CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C2704.4Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TMS,isomer #22CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C2741.5Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TMS,isomer #23CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C)[Si](C)(C)C2746.0Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TMS,isomer #24CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C2727.3Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TMS,isomer #25CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C)[Si](C)(C)C2723.0Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TMS,isomer #26CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C)[Si](C)(C)C2746.3Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TMS,isomer #27CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C2729.9Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TMS,isomer #28CC(=O)N([C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C)[Si](C)(C)C2727.2Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TMS,isomer #29CC(=O)N([C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C)[Si](C)(C)C2764.1Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TMS,isomer #3CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O[Si](C)(C)C)O[Si](C)(C)C2771.6Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TMS,isomer #30CC(=O)N([C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C)[Si](C)(C)C2737.0Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TMS,isomer #31CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)COC(=O)C(C)O2729.7Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TMS,isomer #32CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)COC(=O)C(C)O)[Si](C)(C)C2771.0Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TMS,isomer #33CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)COC(=O)C(C)O)[Si](C)(C)C2755.2Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TMS,isomer #34CC(=O)N([C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)COC(=O)C(C)O)[Si](C)(C)C2745.6Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TMS,isomer #35CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O)[Si](C)(C)C2729.2Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TMS,isomer #4CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O[Si](C)(C)C)[Si](C)(C)C2785.4Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TMS,isomer #5CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)COC(=O)C(C)O[Si](C)(C)C2787.8Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TMS,isomer #6CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O[Si](C)(C)C)O[Si](C)(C)C2751.0Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TMS,isomer #7CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O[Si](C)(C)C)[Si](C)(C)C2763.2Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TMS,isomer #8CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COC(=O)C(C)O[Si](C)(C)C)O[Si](C)(C)C2749.2Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TMS,isomer #9CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)COC(=O)C(C)O[Si](C)(C)C)[Si](C)(C)C2794.9Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,5TMS,isomer #1CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)COC(=O)C(C)O[Si](C)(C)C2763.4Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,5TMS,isomer #10CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COC(=O)C(C)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C2805.3Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,5TMS,isomer #11CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COC(=O)C(C)O[Si](C)(C)C)O[Si](C)(C)C2778.8Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,5TMS,isomer #12CC(=O)N([C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)COC(=O)C(C)O[Si](C)(C)C)[Si](C)(C)C2794.7Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,5TMS,isomer #13CC(=O)N([C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C2790.4Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,5TMS,isomer #14CC(=O)N([C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COC(=O)C(C)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C2825.4Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,5TMS,isomer #15CC(=O)N([C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COC(=O)C(C)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C2794.2Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,5TMS,isomer #16CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C2736.0Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,5TMS,isomer #17CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C)[Si](C)(C)C2760.5Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,5TMS,isomer #18CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C)[Si](C)(C)C2788.3Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,5TMS,isomer #19CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C)[Si](C)(C)C2764.0Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,5TMS,isomer #2CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O[Si](C)(C)C)O[Si](C)(C)C2747.6Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,5TMS,isomer #20CC(=O)N([C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C)[Si](C)(C)C2758.9Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,5TMS,isomer #21CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)COC(=O)C(C)O)[Si](C)(C)C2766.1Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,5TMS,isomer #3CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O[Si](C)(C)C)[Si](C)(C)C2795.4Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,5TMS,isomer #4CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COC(=O)C(C)O[Si](C)(C)C)O[Si](C)(C)C2777.7Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,5TMS,isomer #5CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)COC(=O)C(C)O[Si](C)(C)C)[Si](C)(C)C2821.9Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,5TMS,isomer #6CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C2811.8Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,5TMS,isomer #7CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COC(=O)C(C)O[Si](C)(C)C)O[Si](C)(C)C2767.4Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,5TMS,isomer #8CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)COC(=O)C(C)O[Si](C)(C)C)[Si](C)(C)C2796.7Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,5TMS,isomer #9CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C2780.1Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,6TMS,isomer #1CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COC(=O)C(C)O[Si](C)(C)C)O[Si](C)(C)C2784.2Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,6TMS,isomer #2CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)COC(=O)C(C)O[Si](C)(C)C)[Si](C)(C)C2822.8Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,6TMS,isomer #3CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C2815.6Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,6TMS,isomer #4CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COC(=O)C(C)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C2850.5Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,6TMS,isomer #5CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COC(=O)C(C)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C2822.7Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,6TMS,isomer #6CC(=O)N([C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COC(=O)C(C)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C2810.7Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,6TMS,isomer #7CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C)[Si](C)(C)C2802.5Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,7TMS,isomer #1CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COC(=O)C(C)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C2866.4Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,7TMS,isomer #1CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COC(=O)C(C)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C2942.5Standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,7TMS,isomer #1CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COC(=O)C(C)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C3179.4Standard polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,1TBDMS,isomer #1CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O[Si](C)(C)C(C)(C)C3059.3Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,1TBDMS,isomer #2CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C(C)(C)C2988.3Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,1TBDMS,isomer #3CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COC(=O)C(C)O2994.3Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,1TBDMS,isomer #4CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O3036.4Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,1TBDMS,isomer #5CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O2973.7Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,1TBDMS,isomer #6CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O2982.1Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,1TBDMS,isomer #7CC(=O)N([C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O)[Si](C)(C)C(C)(C)C2987.8Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,2TBDMS,isomer #1CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O[Si](C)(C)C(C)(C)C3210.7Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,2TBDMS,isomer #10CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C(C)(C)C3165.9Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,2TBDMS,isomer #11CC(=O)N([C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3153.5Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,2TBDMS,isomer #12CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COC(=O)C(C)O3177.7Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,2TBDMS,isomer #13CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COC(=O)C(C)O3206.0Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,2TBDMS,isomer #14CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COC(=O)C(C)O3198.6Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,2TBDMS,isomer #15CC(=O)N([C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COC(=O)C(C)O)[Si](C)(C)C(C)(C)C3174.3Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,2TBDMS,isomer #16CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O3188.1Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,2TBDMS,isomer #17CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O3196.8Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,2TBDMS,isomer #18CC(=O)N([C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O)[Si](C)(C)C(C)(C)C3187.8Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,2TBDMS,isomer #19CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O3172.2Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,2TBDMS,isomer #2CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O[Si](C)(C)C(C)(C)C3254.6Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,2TBDMS,isomer #20CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O)[Si](C)(C)C(C)(C)C3174.6Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,2TBDMS,isomer #21CC(=O)N([C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O)[Si](C)(C)C(C)(C)C3149.2Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,2TBDMS,isomer #3CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O[Si](C)(C)C(C)(C)C3226.1Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,2TBDMS,isomer #4CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COC(=O)C(C)O[Si](C)(C)C(C)(C)C3222.1Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,2TBDMS,isomer #5CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3207.5Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,2TBDMS,isomer #6CC(=O)N([C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3221.7Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,2TBDMS,isomer #7CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C(C)(C)C3165.0Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,2TBDMS,isomer #8CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C(C)(C)C3209.7Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,2TBDMS,isomer #9CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C(C)(C)C3175.0Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TBDMS,isomer #1CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O[Si](C)(C)C(C)(C)C3419.9Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TBDMS,isomer #10CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COC(=O)C(C)O[Si](C)(C)C(C)(C)C3458.1Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TBDMS,isomer #11CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3423.1Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TBDMS,isomer #12CC(=O)N([C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3410.0Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TBDMS,isomer #13CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COC(=O)C(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3418.6Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TBDMS,isomer #14CC(=O)N([C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COC(=O)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3429.2Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TBDMS,isomer #15CC(=O)N([C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3408.5Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TBDMS,isomer #16CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C(C)(C)C3379.4Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TBDMS,isomer #17CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C(C)(C)C3368.0Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TBDMS,isomer #18CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C(C)(C)C3369.4Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TBDMS,isomer #19CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3376.4Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TBDMS,isomer #2CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O[Si](C)(C)C(C)(C)C3414.2Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TBDMS,isomer #20CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C(C)(C)C3384.0Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TBDMS,isomer #21CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C(C)(C)C3399.2Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TBDMS,isomer #22CC(=O)N([C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3377.5Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TBDMS,isomer #23CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C(C)(C)C3398.1Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TBDMS,isomer #24CC(=O)N([C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3353.8Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TBDMS,isomer #25CC(=O)N([C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3379.6Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TBDMS,isomer #26CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COC(=O)C(C)O3387.5Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TBDMS,isomer #27CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COC(=O)C(C)O3395.7Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TBDMS,isomer #28CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COC(=O)C(C)O)[Si](C)(C)C(C)(C)C3400.5Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TBDMS,isomer #29CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COC(=O)C(C)O3395.8Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TBDMS,isomer #3CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COC(=O)C(C)O[Si](C)(C)C(C)(C)C3428.7Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TBDMS,isomer #30CC(=O)N([C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COC(=O)C(C)O)[Si](C)(C)C(C)(C)C3396.1Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TBDMS,isomer #31CC(=O)N([C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COC(=O)C(C)O)[Si](C)(C)C(C)(C)C3375.5Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TBDMS,isomer #32CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O3364.3Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TBDMS,isomer #33CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O)[Si](C)(C)C(C)(C)C3393.9Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TBDMS,isomer #34CC(=O)N([C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O)[Si](C)(C)C(C)(C)C3375.0Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TBDMS,isomer #35CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O)[Si](C)(C)C(C)(C)C3375.4Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TBDMS,isomer #4CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3405.4Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TBDMS,isomer #5CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3427.2Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TBDMS,isomer #6CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O[Si](C)(C)C(C)(C)C3425.6Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TBDMS,isomer #7CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COC(=O)C(C)O[Si](C)(C)C(C)(C)C3448.8Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TBDMS,isomer #8CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3444.5Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,3TBDMS,isomer #9CC(=O)N([C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3432.1Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TBDMS,isomer #1CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O[Si](C)(C)C(C)(C)C3585.9Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TBDMS,isomer #10CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3626.2Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TBDMS,isomer #11CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COC(=O)C(C)O[Si](C)(C)C(C)(C)C3632.7Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TBDMS,isomer #12CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3627.5Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TBDMS,isomer #13CC(=O)N([C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3622.2Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TBDMS,isomer #14CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COC(=O)C(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3645.7Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TBDMS,isomer #15CC(=O)N([C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COC(=O)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3653.1Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TBDMS,isomer #16CC(=O)N([C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3644.3Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TBDMS,isomer #17CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COC(=O)C(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3650.6Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TBDMS,isomer #18CC(=O)N([C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COC(=O)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3640.1Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TBDMS,isomer #19CC(=O)N([C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3624.0Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TBDMS,isomer #2CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COC(=O)C(C)O[Si](C)(C)C(C)(C)C3622.2Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TBDMS,isomer #20CC(=O)N([C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COC(=O)C(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3641.6Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TBDMS,isomer #21CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C(C)(C)C3555.7Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TBDMS,isomer #22CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C(C)(C)C3577.2Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TBDMS,isomer #23CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3597.7Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TBDMS,isomer #24CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C(C)(C)C3582.3Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TBDMS,isomer #25CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3579.4Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TBDMS,isomer #26CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3595.5Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TBDMS,isomer #27CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C(C)(C)C3581.5Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TBDMS,isomer #28CC(=O)N([C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3582.3Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TBDMS,isomer #29CC(=O)N([C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3600.6Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TBDMS,isomer #3CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3617.5Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TBDMS,isomer #30CC(=O)N([C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COC(=O)C(C)O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3587.3Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TBDMS,isomer #31CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COC(=O)C(C)O3569.1Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TBDMS,isomer #32CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COC(=O)C(C)O)[Si](C)(C)C(C)(C)C3609.6Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TBDMS,isomer #33CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COC(=O)C(C)O)[Si](C)(C)C(C)(C)C3602.7Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TBDMS,isomer #34CC(=O)N([C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COC(=O)C(C)O)[Si](C)(C)C(C)(C)C3590.9Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TBDMS,isomer #35CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O)[Si](C)(C)C(C)(C)C3589.4Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TBDMS,isomer #4CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3640.2Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TBDMS,isomer #5CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COC(=O)C(C)O[Si](C)(C)C(C)(C)C3636.9Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TBDMS,isomer #6CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O)[C@@H](COC(=O)C(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3615.9Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TBDMS,isomer #7CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O)[C@H](O)COC(=O)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3626.6Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TBDMS,isomer #8CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COC(=O)C(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3614.8Semi standard non polar33892256
N-Acetyl-9-O-lactoylneuraminic acid,4TBDMS,isomer #9CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COC(=O)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3646.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-9-O-lactoylneuraminic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ow-8595000000-22490b282838f0620ce42017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-9-O-lactoylneuraminic acid GC-MS (4 TMS) - 70eV, Positivesplash10-014i-1900312000-dce815b71d4f334c4c6f2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-9-O-lactoylneuraminic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-9-O-lactoylneuraminic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-9-O-lactoylneuraminic acid GC-MS (TBDMS_4_29) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-9-O-lactoylneuraminic acid GC-MS ("N-Acetyl-9-O-lactoylneuraminic acid,4TBDMS,#29" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-9-O-lactoylneuraminic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-9-O-lactoylneuraminic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-9-O-lactoylneuraminic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-9-O-lactoylneuraminic acid GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-9-O-lactoylneuraminic acid GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-9-O-lactoylneuraminic acid GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-9-O-lactoylneuraminic acid GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-9-O-lactoylneuraminic acid GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-9-O-lactoylneuraminic acid GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-9-O-lactoylneuraminic acid GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-9-O-lactoylneuraminic acid GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-9-O-lactoylneuraminic acid GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-9-O-lactoylneuraminic acid GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-9-O-lactoylneuraminic acid GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-9-O-lactoylneuraminic acid GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-9-O-lactoylneuraminic acid GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-9-O-lactoylneuraminic acid GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-9-O-lactoylneuraminic acid GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-9-O-lactoylneuraminic acid GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-9-O-lactoylneuraminic acid 10V, Positive-QTOFsplash10-03kc-2039000000-ffda67dcdbf5989adc052017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-9-O-lactoylneuraminic acid 20V, Positive-QTOFsplash10-00di-5597000000-b3026a03337e85591b9b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-9-O-lactoylneuraminic acid 40V, Positive-QTOFsplash10-03kd-9231000000-7f1bdaa0dc29dabd774c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-9-O-lactoylneuraminic acid 10V, Negative-QTOFsplash10-01w1-8694000000-1f16ceda4dac4e54ea7f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-9-O-lactoylneuraminic acid 20V, Negative-QTOFsplash10-0079-9220000000-20a0c48e8b43be8736a12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-9-O-lactoylneuraminic acid 40V, Negative-QTOFsplash10-0079-9300000000-0ac21507b6af44e181812017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-9-O-lactoylneuraminic acid 10V, Negative-QTOFsplash10-001i-0019000000-974bbe54e080185254022021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-9-O-lactoylneuraminic acid 20V, Negative-QTOFsplash10-0uki-4091000000-4c1a7df73bb0ef83f1822021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-9-O-lactoylneuraminic acid 40V, Negative-QTOFsplash10-006x-9120000000-d82807fbd427bbd403422021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-9-O-lactoylneuraminic acid 10V, Positive-QTOFsplash10-03ec-0059000000-c329c6816a441438b8332021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-9-O-lactoylneuraminic acid 20V, Positive-QTOFsplash10-02tc-1094000000-a1a3c6f2d948b33c321a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-9-O-lactoylneuraminic acid 40V, Positive-QTOFsplash10-0007-6970000000-a21ee52cc71df25cfe452021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm (predicted from logP)
Biospecimen LocationsNot Available
Tissue Locations
  • Liver
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022232
KNApSAcK IDNot Available
Chemspider ID166877
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID5735
PubChem Compound192236
PDB IDNot Available
ChEBI ID165243
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1897171
References
Synthesis ReferenceKleineidam, Reinhard G.; Hofmann, Olaf; Reuter, Gerd; Schauer, Roland. Indications for the enzymic synthesis of 9-O-lactoyl-N-acetylneuraminic acid in equine liver. Glycoconjugate Journal (1993), 10(1), 116-19.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Thompson JA, Miles BS, Fennessey PV: Urinary organic acids quantitated by age groups in a healthy pediatric population. Clin Chem. 1977 Sep;23(9):1734-8. [PubMed:890917 ]
  2. Kleineidam RG, Hofmann O, Reuter G, Schauer R: Indications for the enzymatic synthesis of 9-O-lactoyl-N-acetylneuraminic acid in equine liver. Glycoconj J. 1993 Feb;10(1):116-9. [PubMed:8358222 ]