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Showing metabocard for N-Acetylmuramoyl-Ala (HMDB0060494)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (4) Show 4 proteinsXML
enzymes (4) Show 4 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-17 01:24:52 UTC
Update Date2022-03-07 03:17:46 UTC
HMDB IDHMDB0060494
Secondary Accession Numbers
  • HMDB60494
Metabolite Identification
Common NameN-Acetylmuramoyl-Ala
DescriptionN-Acetylmuramoyl-Ala belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group. These are carbohydrate derivatives containing a hexose moeity in which the oxygen atom is replaced by an n-acyl group. N-Acetylmuramoyl-Ala is a moderately basic compound (based on its pKa). N-Acetylmuramoyl-Ala exists in all living organisms, ranging from bacteria to humans.
Structure
Data?1563866067
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060494 (N-Acetylmuramoyl-Ala)


  Mrv0541 08131209312D          

 32 32  0  0  0  0            999 V2000
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    1.6002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.6817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  6  2  1  1  0  0  0
  7  3  1  4  0  0  0
  8  4  1  1  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 13  5  1  0  0  0  0
 14  9  1  0  0  0  0
 15  5  1  0  0  0  0
 15 12  2  0  0  0  0
 16  7  2  0  0  0  0
  9 16  1  6  0  0  0
 17  4  1  0  0  0  0
 18  7  1  0  0  0  0
 10 19  1  6  0  0  0
 12 20  1  4  0  0  0
 21 13  2  0  0  0  0
 22 13  1  0  0  0  0
 14 23  1  6  0  0  0
 24  6  1  0  0  0  0
 11 24  1  1  0  0  0
 25  8  1  0  0  0  0
 25 14  1  0  0  0  0
  5 26  1  1  0  0  0
  6 27  1  6  0  0  0
  8 28  1  6  0  0  0
  9 29  1  1  0  0  0
 10 30  1  1  0  0  0
 11 31  1  6  0  0  0
 14 32  1  1  0  0  0
M  END
Download

3D MOL for HMDB0060494 (N-Acetylmuramoyl-Ala)

HMDB0060494
     RDKit          3D
N-Acetylmuramoyl-Ala
 49 49  0  0  0  0  0  0  0  0999 V2000
   -2.5538    3.8951   -0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    2.9140   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8664    3.2990    0.7668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416    1.6655   -0.2657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5065    0.6157    0.5083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5993    0.0267    1.4011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9482    0.9004    2.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6846   -0.1492    0.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4818   -1.3595   -0.1123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1291   -2.4335    0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9882   -3.7029    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0410   -1.6957   -0.3248 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9518   -2.3952   -1.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1287   -0.5088   -0.4345 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1417   -0.9202   -0.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114   -0.7437   -0.9801 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7349   -2.1215   -1.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743    0.1274   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8138    1.4044   -0.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3866   -0.2716   -0.3000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3892    0.6055    0.2530 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1464    1.2898   -0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3685   -0.2058    1.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -1.4518    1.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4493    0.3762    1.6737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088    3.7220   -2.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2558    4.9231   -0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562    3.8213   -0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0421    3.1521    1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6719    1.0078    1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2583   -0.9552    1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5478    0.5629    3.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0365   -1.3018   -1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6940   -2.4042    1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2173   -2.2653    0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6609   -4.2812    0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159   -2.4108    0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1318   -3.3737   -1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0901   -0.1049   -1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7516   -0.2992   -1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6581   -2.0429   -1.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9855   -2.7383   -1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356   -2.5562   -0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5802    2.1403   -0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9376    1.3771    0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0533    2.3989   -0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2175    1.0538   -0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7283    1.0341   -1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3405    0.3801    1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 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  2  3
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 14  5  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  5 30  1  1
  6 31  1  1
  7 32  1  0
  9 33  1  6
 10 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  1
 13 38  1  0
 14 39  1  6
 16 40  1  6
 17 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 21 45  1  1
 22 46  1  0
 22 47  1  0
 22 48  1  0
 25 49  1  0
M  END
Download

3D SDF for HMDB0060494 (N-Acetylmuramoyl-Ala)


  Mrv0541 08131209312D          

 32 32  0  0  0  0            999 V2000
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    1.6002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.6817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  6  2  1  1  0  0  0
  7  3  1  4  0  0  0
  8  4  1  1  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 13  5  1  0  0  0  0
 14  9  1  0  0  0  0
 15  5  1  0  0  0  0
 15 12  2  0  0  0  0
 16  7  2  0  0  0  0
  9 16  1  6  0  0  0
 17  4  1  0  0  0  0
 18  7  1  0  0  0  0
 10 19  1  6  0  0  0
 12 20  1  4  0  0  0
 21 13  2  0  0  0  0
 22 13  1  0  0  0  0
 14 23  1  6  0  0  0
 24  6  1  0  0  0  0
 11 24  1  1  0  0  0
 25  8  1  0  0  0  0
 25 14  1  0  0  0  0
  5 26  1  1  0  0  0
  6 27  1  6  0  0  0
  8 28  1  6  0  0  0
  9 29  1  1  0  0  0
 10 30  1  1  0  0  0
 11 31  1  6  0  0  0
 14 32  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0060494

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](C)(O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO)O[C@]([H])(O)[C@]1([H])N=C(C)O)C(O)=N[C@]([H])(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H24N2O9/c1-5(13(21)22)15-12(20)6(2)24-11-9(16-7(3)18)14(23)25-8(4-17)10(11)19/h5-6,8-11,14,17,19,23H,4H2,1-3H3,(H,15,20)(H,16,18)(H,21,22)/t5-,6-,8-,9-,10-,11-,14+/m1/s1

> <INCHI_KEY>
ICMUIFDBEVJCQA-GQQBCVOHSA-N

> <FORMULA>
C14H24N2O9

> <MOLECULAR_WEIGHT>
364.3484

> <EXACT_MASS>
364.148180376

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
34.92902207971886

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-{[(2R)-2-{[(2S,3R,4R,5S,6R)-2,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-4-yl]oxy}-1-hydroxypropylidene]amino}propanoic acid

> <ALOGPS_LOGP>
-1.27

> <JCHEM_LOGP>
-1.4280111006666665

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.346145600212914

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.454095529591436

> <JCHEM_PKA_STRONGEST_BASIC>
1.4573270298398797

> <JCHEM_POLAR_SURFACE_AREA>
181.62999999999997

> <JCHEM_REFRACTIVITY>
80.69520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-acetylmuramoyl-ala

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060494 (N-Acetylmuramoyl-Ala)

HMDB0060494
     RDKit          3D
N-Acetylmuramoyl-Ala
 49 49  0  0  0  0  0  0  0  0999 V2000
   -2.5538    3.8951   -0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    2.9140   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8664    3.2990    0.7668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416    1.6655   -0.2657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5065    0.6157    0.5083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5993    0.0267    1.4011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9482    0.9004    2.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6846   -0.1492    0.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4818   -1.3595   -0.1123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1291   -2.4335    0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9882   -3.7029    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0410   -1.6957   -0.3248 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9518   -2.3952   -1.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1287   -0.5088   -0.4345 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1417   -0.9202   -0.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114   -0.7437   -0.9801 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7349   -2.1215   -1.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743    0.1274   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8138    1.4044   -0.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3866   -0.2716   -0.3000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3892    0.6055    0.2530 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1464    1.2898   -0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3685   -0.2058    1.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -1.4518    1.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4493    0.3762    1.6737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088    3.7220   -2.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2558    4.9231   -0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562    3.8213   -0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0421    3.1521    1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6719    1.0078    1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2583   -0.9552    1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5478    0.5629    3.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0365   -1.3018   -1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6940   -2.4042    1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2173   -2.2653    0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6609   -4.2812    0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159   -2.4108    0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1318   -3.3737   -1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0901   -0.1049   -1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7516   -0.2992   -1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6581   -2.0429   -1.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9855   -2.7383   -1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356   -2.5562   -0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5802    2.1403   -0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9376    1.3771    0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0533    2.3989   -0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2175    1.0538   -0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7283    1.0341   -1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3405    0.3801    1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 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  2  3
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 14  5  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  5 30  1  1
  6 31  1  1
  7 32  1  0
  9 33  1  6
 10 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  1
 13 38  1  0
 14 39  1  6
 16 40  1  6
 17 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 21 45  1  1
 22 46  1  0
 22 47  1  0
 22 48  1  0
 25 49  1  0
M  END
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PDB for HMDB0060494 (N-Acetylmuramoyl-Ala)

HEADER    PROTEIN                                 13-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-AUG-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   26  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    8   17                                                       
CONECT    5    1   13   15   26                                             
CONECT    6    2   12   24   27                                             
CONECT    7    3   16   18                                                  
CONECT    8    4   10   25   28                                             
CONECT    9   11   14   16   29                                             
CONECT   10    8   11   19   30                                             
CONECT   11    9   10   24   31                                             
CONECT   12    6   15   20                                                  
CONECT   13    5   21   22                                                  
CONECT   14    9   23   25   32                                             
CONECT   15    5   12                                                       
CONECT   16    7    9                                                       
CONECT   17    4                                                            
CONECT   18    7                                                            
CONECT   19   10                                                            
CONECT   20   12                                                            
CONECT   21   13                                                            
CONECT   22   13                                                            
CONECT   23   14                                                            
CONECT   24    6   11                                                       
CONECT   25    8   14                                                       
CONECT   26    5                                                            
CONECT   27    6                                                            
CONECT   28    8                                                            
CONECT   29    9                                                            
CONECT   30   10                                                            
CONECT   31   11                                                            
CONECT   32   14                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   64    0
END
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3D PDB for HMDB0060494 (N-Acetylmuramoyl-Ala)

COMPND    HMDB0060494
HETATM    1  C1  UNL     1      -2.554   3.895  -0.984  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.841   2.914  -0.142  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.866   3.299   0.767  1.00  0.00           O  
HETATM    4  N1  UNL     1      -2.142   1.666  -0.266  1.00  0.00           N  
HETATM    5  C3  UNL     1      -1.506   0.616   0.508  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.599   0.027   1.401  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.948   0.900   2.419  1.00  0.00           O  
HETATM    8  O3  UNL     1      -3.685  -0.149   0.538  1.00  0.00           O  
HETATM    9  C5  UNL     1      -3.482  -1.360  -0.112  1.00  0.00           C  
HETATM   10  C6  UNL     1      -4.129  -2.434   0.736  1.00  0.00           C  
HETATM   11  O4  UNL     1      -3.988  -3.703   0.178  1.00  0.00           O  
HETATM   12  C7  UNL     1      -2.041  -1.696  -0.325  1.00  0.00           C  
HETATM   13  O5  UNL     1      -1.952  -2.395  -1.541  1.00  0.00           O  
HETATM   14  C8  UNL     1      -1.129  -0.509  -0.435  1.00  0.00           C  
HETATM   15  O6  UNL     1       0.142  -0.920  -0.033  1.00  0.00           O  
HETATM   16  C9  UNL     1       1.111  -0.744  -0.980  1.00  0.00           C  
HETATM   17  C10 UNL     1       1.735  -2.121  -1.244  1.00  0.00           C  
HETATM   18  C11 UNL     1       2.174   0.127  -0.416  1.00  0.00           C  
HETATM   19  O7  UNL     1       1.814   1.404  -0.012  1.00  0.00           O  
HETATM   20  N2  UNL     1       3.387  -0.272  -0.300  1.00  0.00           N  
HETATM   21  C12 UNL     1       4.389   0.605   0.253  1.00  0.00           C  
HETATM   22  C13 UNL     1       5.146   1.290  -0.862  1.00  0.00           C  
HETATM   23  C14 UNL     1       5.369  -0.206   1.027  1.00  0.00           C  
HETATM   24  O8  UNL     1       5.245  -1.452   1.118  1.00  0.00           O  
HETATM   25  O9  UNL     1       6.449   0.376   1.674  1.00  0.00           O  
HETATM   26  H1  UNL     1      -2.309   3.722  -2.056  1.00  0.00           H  
HETATM   27  H2  UNL     1      -2.256   4.923  -0.746  1.00  0.00           H  
HETATM   28  H3  UNL     1      -3.656   3.821  -0.865  1.00  0.00           H  
HETATM   29  H4  UNL     1      -1.042   3.152   1.756  1.00  0.00           H  
HETATM   30  H5  UNL     1      -0.672   1.008   1.088  1.00  0.00           H  
HETATM   31  H6  UNL     1      -2.258  -0.955   1.780  1.00  0.00           H  
HETATM   32  H7  UNL     1      -2.548   0.563   3.255  1.00  0.00           H  
HETATM   33  H8  UNL     1      -4.036  -1.302  -1.075  1.00  0.00           H  
HETATM   34  H9  UNL     1      -3.694  -2.404   1.766  1.00  0.00           H  
HETATM   35  H10 UNL     1      -5.217  -2.265   0.863  1.00  0.00           H  
HETATM   36  H11 UNL     1      -4.661  -4.281   0.636  1.00  0.00           H  
HETATM   37  H12 UNL     1      -1.716  -2.411   0.459  1.00  0.00           H  
HETATM   38  H13 UNL     1      -2.132  -3.374  -1.410  1.00  0.00           H  
HETATM   39  H14 UNL     1      -1.090  -0.105  -1.479  1.00  0.00           H  
HETATM   40  H15 UNL     1       0.752  -0.299  -1.929  1.00  0.00           H  
HETATM   41  H16 UNL     1       2.658  -2.043  -1.828  1.00  0.00           H  
HETATM   42  H17 UNL     1       0.986  -2.738  -1.761  1.00  0.00           H  
HETATM   43  H18 UNL     1       1.936  -2.556  -0.252  1.00  0.00           H  
HETATM   44  H19 UNL     1       1.580   2.140  -0.653  1.00  0.00           H  
HETATM   45  H20 UNL     1       3.938   1.377   0.921  1.00  0.00           H  
HETATM   46  H21 UNL     1       5.053   2.399  -0.765  1.00  0.00           H  
HETATM   47  H22 UNL     1       6.217   1.054  -0.840  1.00  0.00           H  
HETATM   48  H23 UNL     1       4.728   1.034  -1.865  1.00  0.00           H  
HETATM   49  H24 UNL     1       7.341   0.380   1.171  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    4    4
CONECT    3   29
CONECT    4    5
CONECT    5    6   14   30
CONECT    6    7    8   31
CONECT    7   32
CONECT    8    9
CONECT    9   10   12   33
CONECT   10   11   34   35
CONECT   11   36
CONECT   12   13   14   37
CONECT   13   38
CONECT   14   15   39
CONECT   15   16
CONECT   16   17   18   40
CONECT   17   41   42   43
CONECT   18   19   20   20
CONECT   19   44
CONECT   20   21
CONECT   21   22   23   45
CONECT   22   46   47   48
CONECT   23   24   24   25
CONECT   25   49
END
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SMILES for HMDB0060494 (N-Acetylmuramoyl-Ala)

[H][C@](C)(O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO)O[C@]([H])(O)[C@]1([H])N=C(C)O)C(O)=N[C@]([H])(C)C(O)=O
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INCHI for HMDB0060494 (N-Acetylmuramoyl-Ala)

InChI=1S/C14H24N2O9/c1-5(13(21)22)15-12(20)6(2)24-11-9(16-7(3)18)14(23)25-8(4-17)10(11)19/h5-6,8-11,14,17,19,23H,4H2,1-3H3,(H,15,20)(H,16,18)(H,21,22)/t5-,6-,8-,9-,10-,11-,14+/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
N-Acetyl-D-muramoyl-L-alanineKegg
Chemical FormulaC14H24N2O9
Average Molecular Weight364.3484
Monoisotopic Molecular Weight364.148180376
IUPAC Name(2R)-2-{[(2R)-2-{[(2S,3R,4R,5S,6R)-2,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-4-yl]oxy}-1-hydroxypropylidene]amino}propanoic acid
Traditional NameN-acetylmuramoyl-ala
CAS Registry NumberNot Available
SMILES
[H][C@](C)(O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO)O[C@]([H])(O)[C@]1([H])N=C(C)O)C(O)=N[C@]([H])(C)C(O)=O
InChI Identifier
InChI=1S/C14H24N2O9/c1-5(13(21)22)15-12(20)6(2)24-11-9(16-7(3)18)14(23)25-8(4-17)10(11)19/h5-6,8-11,14,17,19,23H,4H2,1-3H3,(H,15,20)(H,16,18)(H,21,22)/t5-,6-,8-,9-,10-,11-,14+/m1/s1
InChI KeyICMUIFDBEVJCQA-GQQBCVOHSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentAcylaminosugars
Alternative Parents
Substituents
  • Acylaminosugar
  • N-acyl-alpha-hexosamine
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Hexose monosaccharide
  • Alanine or derivatives
  • Alpha-amino acid or derivatives
  • Monosaccharide
  • Oxane
  • Acetamide
  • Carboxamide group
  • Hemiacetal
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Dialkyl ether
  • Ether
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Alcohol
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organic nitrogen compound
  • Primary alcohol
  • Organonitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.6 g/LALOGPS
logP-1.3ALOGPS
logP-1.4ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)3.45ChemAxon
pKa (Strongest Basic)1.46ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area181.63 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity80.7 m³·mol⁻¹ChemAxon
Polarizability34.93 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]+180.7731661259
DarkChem[M-H]-176.85831661259
DeepCCS[M+H]+182.41530932474
DeepCCS[M-H]-180.65830932474
DeepCCS[M-2H]-214.69230932474
DeepCCS[M+Na]+188.55530932474
AllCCS[M+H]+181.432859911
AllCCS[M+H-H2O]+178.832859911
AllCCS[M+NH4]+183.732859911
AllCCS[M+Na]+184.432859911
AllCCS[M-H]-183.732859911
AllCCS[M+Na-2H]-183.932859911
AllCCS[M+HCOO]-184.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-Acetylmuramoyl-Ala[H][C@](C)(O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO)O[C@]([H])(O)[C@]1([H])N=C(C)O)C(O)=N[C@]([H])(C)C(O)=O3774.9Standard polar33892256
N-Acetylmuramoyl-Ala[H][C@](C)(O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO)O[C@]([H])(O)[C@]1([H])N=C(C)O)C(O)=N[C@]([H])(C)C(O)=O2719.2Standard non polar33892256
N-Acetylmuramoyl-Ala[H][C@](C)(O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO)O[C@]([H])(O)[C@]1([H])N=C(C)O)C(O)=N[C@]([H])(C)C(O)=O2748.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-Acetylmuramoyl-Ala,1TMS,isomer #1CC(O)=N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O2626.7Semi standard non polar33892256
N-Acetylmuramoyl-Ala,1TMS,isomer #2CC(O)=N[C@H]1[C@@H](O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O2646.8Semi standard non polar33892256
N-Acetylmuramoyl-Ala,1TMS,isomer #3CC(O)=N[C@H]1[C@@H](O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O2628.2Semi standard non polar33892256
N-Acetylmuramoyl-Ala,1TMS,isomer #4CC(=N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O)O[Si](C)(C)C2658.2Semi standard non polar33892256
N-Acetylmuramoyl-Ala,1TMS,isomer #5CC(O)=N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O)O[Si](C)(C)C2601.6Semi standard non polar33892256
N-Acetylmuramoyl-Ala,1TMS,isomer #6CC(O)=N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O[Si](C)(C)C2573.2Semi standard non polar33892256
N-Acetylmuramoyl-Ala,2TMS,isomer #1CC(=N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O)O[Si](C)(C)C2608.3Semi standard non polar33892256
N-Acetylmuramoyl-Ala,2TMS,isomer #10CC(=N[C@H]1[C@@H](O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O)O[Si](C)(C)C2604.5Semi standard non polar33892256
N-Acetylmuramoyl-Ala,2TMS,isomer #11CC(O)=N[C@H]1[C@@H](O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O)O[Si](C)(C)C2584.3Semi standard non polar33892256
N-Acetylmuramoyl-Ala,2TMS,isomer #12CC(O)=N[C@H]1[C@@H](O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O[Si](C)(C)C2563.9Semi standard non polar33892256
N-Acetylmuramoyl-Ala,2TMS,isomer #13CC(=N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C2600.4Semi standard non polar33892256
N-Acetylmuramoyl-Ala,2TMS,isomer #14CC(=N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C2576.7Semi standard non polar33892256
N-Acetylmuramoyl-Ala,2TMS,isomer #15CC(O)=N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C2540.3Semi standard non polar33892256
N-Acetylmuramoyl-Ala,2TMS,isomer #2CC(O)=N[C@H]1[C@@H](O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O2597.6Semi standard non polar33892256
N-Acetylmuramoyl-Ala,2TMS,isomer #3CC(O)=N[C@H]1[C@@H](O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O2638.1Semi standard non polar33892256
N-Acetylmuramoyl-Ala,2TMS,isomer #4CC(O)=N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O)O[Si](C)(C)C2573.1Semi standard non polar33892256
N-Acetylmuramoyl-Ala,2TMS,isomer #5CC(O)=N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O[Si](C)(C)C2543.5Semi standard non polar33892256
N-Acetylmuramoyl-Ala,2TMS,isomer #6CC(=N[C@H]1[C@@H](O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O)O[Si](C)(C)C2631.0Semi standard non polar33892256
N-Acetylmuramoyl-Ala,2TMS,isomer #7CC(O)=N[C@H]1[C@@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O2627.2Semi standard non polar33892256
N-Acetylmuramoyl-Ala,2TMS,isomer #8CC(O)=N[C@H]1[C@@H](O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O)O[Si](C)(C)C2590.1Semi standard non polar33892256
N-Acetylmuramoyl-Ala,2TMS,isomer #9CC(O)=N[C@H]1[C@@H](O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O[Si](C)(C)C2576.4Semi standard non polar33892256
N-Acetylmuramoyl-Ala,3TMS,isomer #1CC(=N[C@H]1[C@@H](O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O)O[Si](C)(C)C2574.1Semi standard non polar33892256
N-Acetylmuramoyl-Ala,3TMS,isomer #10CC(O)=N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C2548.4Semi standard non polar33892256
N-Acetylmuramoyl-Ala,3TMS,isomer #11CC(=N[C@H]1[C@@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O)O[Si](C)(C)C2598.2Semi standard non polar33892256
N-Acetylmuramoyl-Ala,3TMS,isomer #12CC(=N[C@H]1[C@@H](O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C2594.8Semi standard non polar33892256
N-Acetylmuramoyl-Ala,3TMS,isomer #13CC(=N[C@H]1[C@@H](O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C2582.4Semi standard non polar33892256
N-Acetylmuramoyl-Ala,3TMS,isomer #14CC(O)=N[C@H]1[C@@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O)O[Si](C)(C)C2592.0Semi standard non polar33892256
N-Acetylmuramoyl-Ala,3TMS,isomer #15CC(O)=N[C@H]1[C@@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O[Si](C)(C)C2579.4Semi standard non polar33892256
N-Acetylmuramoyl-Ala,3TMS,isomer #16CC(O)=N[C@H]1[C@@H](O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C2563.8Semi standard non polar33892256
N-Acetylmuramoyl-Ala,3TMS,isomer #17CC(=N[C@H]1[C@@H](O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C2572.7Semi standard non polar33892256
N-Acetylmuramoyl-Ala,3TMS,isomer #18CC(=N[C@H]1[C@@H](O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C2571.8Semi standard non polar33892256
N-Acetylmuramoyl-Ala,3TMS,isomer #19CC(O)=N[C@H]1[C@@H](O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C2565.1Semi standard non polar33892256
N-Acetylmuramoyl-Ala,3TMS,isomer #2CC(=N[C@H]1[C@@H](O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O)O[Si](C)(C)C2629.4Semi standard non polar33892256
N-Acetylmuramoyl-Ala,3TMS,isomer #20CC(=N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2560.5Semi standard non polar33892256
N-Acetylmuramoyl-Ala,3TMS,isomer #3CC(=N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C2579.2Semi standard non polar33892256
N-Acetylmuramoyl-Ala,3TMS,isomer #4CC(=N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C2565.8Semi standard non polar33892256
N-Acetylmuramoyl-Ala,3TMS,isomer #5CC(O)=N[C@H]1[C@@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O2607.6Semi standard non polar33892256
N-Acetylmuramoyl-Ala,3TMS,isomer #6CC(O)=N[C@H]1[C@@H](O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O)O[Si](C)(C)C2569.3Semi standard non polar33892256
N-Acetylmuramoyl-Ala,3TMS,isomer #7CC(O)=N[C@H]1[C@@H](O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O[Si](C)(C)C2553.5Semi standard non polar33892256
N-Acetylmuramoyl-Ala,3TMS,isomer #8CC(O)=N[C@H]1[C@@H](O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O)O[Si](C)(C)C2600.3Semi standard non polar33892256
N-Acetylmuramoyl-Ala,3TMS,isomer #9CC(O)=N[C@H]1[C@@H](O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O[Si](C)(C)C2587.7Semi standard non polar33892256
N-Acetylmuramoyl-Ala,4TMS,isomer #1CC(=N[C@H]1[C@@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O)O[Si](C)(C)C2598.2Semi standard non polar33892256
N-Acetylmuramoyl-Ala,4TMS,isomer #10CC(O)=N[C@H]1[C@@H](O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C2581.2Semi standard non polar33892256
N-Acetylmuramoyl-Ala,4TMS,isomer #11CC(=N[C@H]1[C@@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C2564.8Semi standard non polar33892256
N-Acetylmuramoyl-Ala,4TMS,isomer #12CC(=N[C@H]1[C@@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C2544.5Semi standard non polar33892256
N-Acetylmuramoyl-Ala,4TMS,isomer #13CC(=N[C@H]1[C@@H](O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2556.9Semi standard non polar33892256
N-Acetylmuramoyl-Ala,4TMS,isomer #14CC(O)=N[C@H]1[C@@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C2574.0Semi standard non polar33892256
N-Acetylmuramoyl-Ala,4TMS,isomer #15CC(=N[C@H]1[C@@H](O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2543.6Semi standard non polar33892256
N-Acetylmuramoyl-Ala,4TMS,isomer #2CC(=N[C@H]1[C@@H](O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C2550.1Semi standard non polar33892256
N-Acetylmuramoyl-Ala,4TMS,isomer #3CC(=N[C@H]1[C@@H](O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C2537.9Semi standard non polar33892256
N-Acetylmuramoyl-Ala,4TMS,isomer #4CC(=N[C@H]1[C@@H](O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C2585.0Semi standard non polar33892256
N-Acetylmuramoyl-Ala,4TMS,isomer #5CC(=N[C@H]1[C@@H](O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C2566.8Semi standard non polar33892256
N-Acetylmuramoyl-Ala,4TMS,isomer #6CC(=N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2537.5Semi standard non polar33892256
N-Acetylmuramoyl-Ala,4TMS,isomer #7CC(O)=N[C@H]1[C@@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O)O[Si](C)(C)C2599.4Semi standard non polar33892256
N-Acetylmuramoyl-Ala,4TMS,isomer #8CC(O)=N[C@H]1[C@@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O[Si](C)(C)C2587.6Semi standard non polar33892256
N-Acetylmuramoyl-Ala,4TMS,isomer #9CC(O)=N[C@H]1[C@@H](O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C2555.0Semi standard non polar33892256
N-Acetylmuramoyl-Ala,5TMS,isomer #1CC(=N[C@H]1[C@@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C2590.6Semi standard non polar33892256
N-Acetylmuramoyl-Ala,5TMS,isomer #2CC(=N[C@H]1[C@@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C2581.8Semi standard non polar33892256
N-Acetylmuramoyl-Ala,5TMS,isomer #3CC(=N[C@H]1[C@@H](O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2547.6Semi standard non polar33892256
N-Acetylmuramoyl-Ala,5TMS,isomer #4CC(=N[C@H]1[C@@H](O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2574.0Semi standard non polar33892256
N-Acetylmuramoyl-Ala,5TMS,isomer #5CC(O)=N[C@H]1[C@@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C2606.2Semi standard non polar33892256
N-Acetylmuramoyl-Ala,5TMS,isomer #6CC(=N[C@H]1[C@@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2555.7Semi standard non polar33892256
N-Acetylmuramoyl-Ala,6TMS,isomer #1CC(=N[C@H]1[C@@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2611.5Semi standard non polar33892256
N-Acetylmuramoyl-Ala,1TBDMS,isomer #1CC(O)=N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O2798.5Semi standard non polar33892256
N-Acetylmuramoyl-Ala,1TBDMS,isomer #2CC(O)=N[C@H]1[C@@H](O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O2833.2Semi standard non polar33892256
N-Acetylmuramoyl-Ala,1TBDMS,isomer #3CC(O)=N[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O2805.8Semi standard non polar33892256
N-Acetylmuramoyl-Ala,1TBDMS,isomer #4CC(=N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O)O[Si](C)(C)C(C)(C)C2858.9Semi standard non polar33892256
N-Acetylmuramoyl-Ala,1TBDMS,isomer #5CC(O)=N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O)O[Si](C)(C)C(C)(C)C2786.8Semi standard non polar33892256
N-Acetylmuramoyl-Ala,1TBDMS,isomer #6CC(O)=N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O[Si](C)(C)C(C)(C)C2786.9Semi standard non polar33892256
N-Acetylmuramoyl-Ala,2TBDMS,isomer #1CC(=N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O)O[Si](C)(C)C(C)(C)C3012.4Semi standard non polar33892256
N-Acetylmuramoyl-Ala,2TBDMS,isomer #10CC(=N[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O)O[Si](C)(C)C(C)(C)C3010.9Semi standard non polar33892256
N-Acetylmuramoyl-Ala,2TBDMS,isomer #11CC(O)=N[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O)O[Si](C)(C)C(C)(C)C2984.3Semi standard non polar33892256
N-Acetylmuramoyl-Ala,2TBDMS,isomer #12CC(O)=N[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O[Si](C)(C)C(C)(C)C2971.0Semi standard non polar33892256
N-Acetylmuramoyl-Ala,2TBDMS,isomer #13CC(=N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3024.5Semi standard non polar33892256
N-Acetylmuramoyl-Ala,2TBDMS,isomer #14CC(=N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3004.2Semi standard non polar33892256
N-Acetylmuramoyl-Ala,2TBDMS,isomer #15CC(O)=N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2959.6Semi standard non polar33892256
N-Acetylmuramoyl-Ala,2TBDMS,isomer #2CC(O)=N[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O2976.9Semi standard non polar33892256
N-Acetylmuramoyl-Ala,2TBDMS,isomer #3CC(O)=N[C@H]1[C@@H](O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O3009.6Semi standard non polar33892256
N-Acetylmuramoyl-Ala,2TBDMS,isomer #4CC(O)=N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O)O[Si](C)(C)C(C)(C)C2977.3Semi standard non polar33892256
N-Acetylmuramoyl-Ala,2TBDMS,isomer #5CC(O)=N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O[Si](C)(C)C(C)(C)C2958.4Semi standard non polar33892256
N-Acetylmuramoyl-Ala,2TBDMS,isomer #6CC(=N[C@H]1[C@@H](O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O)O[Si](C)(C)C(C)(C)C3035.1Semi standard non polar33892256
N-Acetylmuramoyl-Ala,2TBDMS,isomer #7CC(O)=N[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O2997.2Semi standard non polar33892256
N-Acetylmuramoyl-Ala,2TBDMS,isomer #8CC(O)=N[C@H]1[C@@H](O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O)O[Si](C)(C)C(C)(C)C2981.3Semi standard non polar33892256
N-Acetylmuramoyl-Ala,2TBDMS,isomer #9CC(O)=N[C@H]1[C@@H](O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O[Si](C)(C)C(C)(C)C2981.4Semi standard non polar33892256
N-Acetylmuramoyl-Ala,3TBDMS,isomer #1CC(=N[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O)O[Si](C)(C)C(C)(C)C3192.5Semi standard non polar33892256
N-Acetylmuramoyl-Ala,3TBDMS,isomer #10CC(O)=N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3153.7Semi standard non polar33892256
N-Acetylmuramoyl-Ala,3TBDMS,isomer #11CC(=N[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O)O[Si](C)(C)C(C)(C)C3199.0Semi standard non polar33892256
N-Acetylmuramoyl-Ala,3TBDMS,isomer #12CC(=N[C@H]1[C@@H](O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3202.2Semi standard non polar33892256
N-Acetylmuramoyl-Ala,3TBDMS,isomer #13CC(=N[C@H]1[C@@H](O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3207.1Semi standard non polar33892256
N-Acetylmuramoyl-Ala,3TBDMS,isomer #14CC(O)=N[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O)O[Si](C)(C)C(C)(C)C3173.1Semi standard non polar33892256
N-Acetylmuramoyl-Ala,3TBDMS,isomer #15CC(O)=N[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O[Si](C)(C)C(C)(C)C3179.3Semi standard non polar33892256
N-Acetylmuramoyl-Ala,3TBDMS,isomer #16CC(O)=N[C@H]1[C@@H](O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3168.2Semi standard non polar33892256
N-Acetylmuramoyl-Ala,3TBDMS,isomer #17CC(=N[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3181.7Semi standard non polar33892256
N-Acetylmuramoyl-Ala,3TBDMS,isomer #18CC(=N[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3180.9Semi standard non polar33892256
N-Acetylmuramoyl-Ala,3TBDMS,isomer #19CC(O)=N[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3162.9Semi standard non polar33892256
N-Acetylmuramoyl-Ala,3TBDMS,isomer #2CC(=N[C@H]1[C@@H](O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O)O[Si](C)(C)C(C)(C)C3236.6Semi standard non polar33892256
N-Acetylmuramoyl-Ala,3TBDMS,isomer #20CC(=N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3199.4Semi standard non polar33892256
N-Acetylmuramoyl-Ala,3TBDMS,isomer #3CC(=N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3189.9Semi standard non polar33892256
N-Acetylmuramoyl-Ala,3TBDMS,isomer #4CC(=N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3188.2Semi standard non polar33892256
N-Acetylmuramoyl-Ala,3TBDMS,isomer #5CC(O)=N[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O3198.0Semi standard non polar33892256
N-Acetylmuramoyl-Ala,3TBDMS,isomer #6CC(O)=N[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O)O[Si](C)(C)C(C)(C)C3164.0Semi standard non polar33892256
N-Acetylmuramoyl-Ala,3TBDMS,isomer #7CC(O)=N[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O[Si](C)(C)C(C)(C)C3164.9Semi standard non polar33892256
N-Acetylmuramoyl-Ala,3TBDMS,isomer #8CC(O)=N[C@H]1[C@@H](O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O)O[Si](C)(C)C(C)(C)C3185.6Semi standard non polar33892256
N-Acetylmuramoyl-Ala,3TBDMS,isomer #9CC(O)=N[C@H]1[C@@H](O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O[Si](C)(C)C(C)(C)C3191.8Semi standard non polar33892256
N-Acetylmuramoyl-Ala,4TBDMS,isomer #1CC(=N[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O)O[Si](C)(C)C(C)(C)C3377.2Semi standard non polar33892256
N-Acetylmuramoyl-Ala,4TBDMS,isomer #10CC(O)=N[C@H]1[C@@H](O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3352.8Semi standard non polar33892256
N-Acetylmuramoyl-Ala,4TBDMS,isomer #11CC(=N[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3336.0Semi standard non polar33892256
N-Acetylmuramoyl-Ala,4TBDMS,isomer #12CC(=N[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3360.5Semi standard non polar33892256
N-Acetylmuramoyl-Ala,4TBDMS,isomer #13CC(=N[C@H]1[C@@H](O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3364.5Semi standard non polar33892256
N-Acetylmuramoyl-Ala,4TBDMS,isomer #14CC(O)=N[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3337.8Semi standard non polar33892256
N-Acetylmuramoyl-Ala,4TBDMS,isomer #15CC(=N[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3337.6Semi standard non polar33892256
N-Acetylmuramoyl-Ala,4TBDMS,isomer #2CC(=N[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3317.0Semi standard non polar33892256
N-Acetylmuramoyl-Ala,4TBDMS,isomer #3CC(=N[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3339.0Semi standard non polar33892256
N-Acetylmuramoyl-Ala,4TBDMS,isomer #4CC(=N[C@H]1[C@@H](O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3354.7Semi standard non polar33892256
N-Acetylmuramoyl-Ala,4TBDMS,isomer #5CC(=N[C@H]1[C@@H](O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3379.2Semi standard non polar33892256
N-Acetylmuramoyl-Ala,4TBDMS,isomer #6CC(=N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3328.6Semi standard non polar33892256
N-Acetylmuramoyl-Ala,4TBDMS,isomer #7CC(O)=N[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O)O[Si](C)(C)C(C)(C)C3353.4Semi standard non polar33892256
N-Acetylmuramoyl-Ala,4TBDMS,isomer #8CC(O)=N[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H](C)C(O)=N[C@H](C)C(=O)O[Si](C)(C)C(C)(C)C3371.6Semi standard non polar33892256
N-Acetylmuramoyl-Ala,4TBDMS,isomer #9CC(O)=N[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H](C)C(=N[C@H](C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3315.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetylmuramoyl-Ala GC-MS (Non-derivatized) - 70eV, Positivesplash10-02hi-7694000000-e0bf5fe9b2d2e048bb402017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetylmuramoyl-Ala GC-MS (4 TMS) - 70eV, Positivesplash10-000i-4311329000-0c1ade6ce259b701107a2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetylmuramoyl-Ala GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetylmuramoyl-Ala GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylmuramoyl-Ala 10V, Positive-QTOFsplash10-00kr-9017000000-49af146042561dd04d612015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylmuramoyl-Ala 20V, Positive-QTOFsplash10-000f-9134000000-7c4b46985351f5e9e6dc2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylmuramoyl-Ala 40V, Positive-QTOFsplash10-000f-9010000000-5935588444947cb43c2a2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylmuramoyl-Ala 10V, Negative-QTOFsplash10-029j-6259000000-6ddc444f06283771e5c02015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylmuramoyl-Ala 20V, Negative-QTOFsplash10-0r71-9356000000-c39ea16c30cb37b259252015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylmuramoyl-Ala 40V, Negative-QTOFsplash10-0pbi-9400000000-03d5770d0afc2689d6e42015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylmuramoyl-Ala 10V, Positive-QTOFsplash10-00kb-0059000000-d9ae8951c5f88ada4a962021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylmuramoyl-Ala 20V, Positive-QTOFsplash10-0udj-2191000000-d2139808551a4a8e51f72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylmuramoyl-Ala 40V, Positive-QTOFsplash10-0006-9220000000-ebbb1f935552487c02cd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylmuramoyl-Ala 10V, Negative-QTOFsplash10-0ita-1369000000-e1eba374c3c7cc93f2502021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylmuramoyl-Ala 20V, Negative-QTOFsplash10-0il1-5592000000-c09ca504da13e57364b32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylmuramoyl-Ala 40V, Negative-QTOFsplash10-0006-9440000000-56c6db47c0e309352b382021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
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 IDNot Available
KNApSAcK IDNot Available
Chemspider ID4575343
KEGG Compound IDC02999
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5462248
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDACMAMA
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Enzymes

Enzyme Details
1. Peptidoglycan recognition protein 1
General function:
Involved in N-acetylmuramoyl-L-alanine amidase activity
Specific function:
Pattern receptor that binds to murein peptidoglycans (PGN) of Gram-positive bacteria. Has bactericidal activity towards Gram-positive bacteria. May kill Gram-positive bacteria by interfering with peptidoglycan biosynthesis. Binds also to Gram-negative bacteria, and has bacteriostatic activity towards Gram-negative bacteria. Plays a role in innate immunity.
Gene Name:
PGLYRP1
Uniprot ID:
O75594
Molecular weight:
Not Available
Reactions
N-Acetylmuramoyl-Ala + Water → N-Acetylmuramate + L-Alaninedetails
Enzyme Details
2. Peptidoglycan recognition protein 3
General function:
Involved in N-acetylmuramoyl-L-alanine amidase activity
Specific function:
Pattern receptor that binds to murein peptidoglycans (PGN) of Gram-positive bacteria. Has bactericidal activity towards Gram-positive bacteria. May kill Gram-positive bacteria by interfering with peptidoglycan biosynthesis. Binds also to Gram-negative bacteria, and has bacteriostatic activity towards Gram-negative bacteria. Plays a role in innate immunity.
Gene Name:
PGLYRP3
Uniprot ID:
Q96LB9
Molecular weight:
Not Available
Reactions
N-Acetylmuramoyl-Ala + Water → N-Acetylmuramate + L-Alaninedetails
Enzyme Details
3. Peptidoglycan recognition protein 4
General function:
Not Available
Specific function:
Pattern receptor that binds to murein peptidoglycans (PGN) of Gram-positive bacteria. Has bactericidal activity towards Gram-positive bacteria. May kill Gram-positive bacteria by interfering with peptidoglycan biosynthesis. Binds also to Gram-negative bacteria, and has bacteriostatic activity towards Gram-negative bacteria. Plays a role in innate immunity.
Gene Name:
PGLYRP4
Uniprot ID:
Q96LB8
Molecular weight:
Not Available
Reactions
N-Acetylmuramoyl-Ala + Water → N-Acetylmuramate + L-Alaninedetails
Enzyme Details
4. N-acetylmuramoyl-L-alanine amidase
General function:
Not Available
Specific function:
May play a scavenger role by digesting biologically active peptidoglycan (PGN) into biologically inactive fragments. Has no direct bacteriolytic activity.
Gene Name:
PGLYRP2
Uniprot ID:
Q96PD5
Molecular weight:
Not Available
Reactions
N-Acetylmuramoyl-Ala + Water → N-Acetylmuramate + L-Alaninedetails