MiMeDB: Showing metabocard for N-Acetyl-D-muramoyl-L-alanine (MMDBc0048043)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-04-29 21:46:49 UTC

Update Date

2022-09-01 02:13:54 UTC

Metabolite ID

MMDBc0048043

Metabolite Identification

Common Name

N-Acetyl-D-muramoyl-L-alanine

Description

N-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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  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

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


  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>
MMDBc0048043

> <DATABASE_NAME>
MIME

> <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

$$$$

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

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

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

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

Synonyms

Value	Source
N-Acetyl-D-muramoyl-L-alanine	Kegg

Molecular Formula

C₁₄H₂₄N₂O₉

Average Mass

364.3484

Monoisotopic Mass

364.148180376

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 Name

N-acetylmuramoyl-ala

CAS Registry Number

Not 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 Key

ICMUIFDBEVJCQA-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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Acylaminosugars

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 Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	3.6 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-1.4	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.45	ChemAxon
pKa (Strongest Basic)	1.46	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	181.63 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	80.7 m³·mol⁻¹	ChemAxon
Polarizability	34.93 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-02hi-7694000000-e0bf5fe9b2d2e048bb40	2017-09-20	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive	splash10-000i-4311329000-0c1ade6ce259b701107a	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kr-9017000000-49af146042561dd04d61	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000f-9134000000-7c4b46985351f5e9e6dc	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000f-9010000000-5935588444947cb43c2a	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-029j-6259000000-6ddc444f06283771e5c0	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0r71-9356000000-c39ea16c30cb37b25925	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pbi-9400000000-03d5770d0afc2689d6e4	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kb-0059000000-d9ae8951c5f88ada4a96	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udj-2191000000-d2139808551a4a8e51f7	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9220000000-ebbb1f935552487c02cd	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ita-1369000000-e1eba374c3c7cc93f250	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0il1-5592000000-c09ca504da13e57364b3	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9440000000-56c6db47c0e309352b38	2021-10-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0193398	Peptidoglycan recognition protein 1	Enzyme	O75594	Homo sapiens
MMDBp0196033	Peptidoglycan recognition protein 3	Enzyme	Q96LB9	Homo sapiens
MMDBp0196034	Peptidoglycan recognition protein 4	Enzyme	Q96LB8	Homo sapiens
MMDBp0196922	N-acetylmuramoyl-L-alanine amidase	Unknown	Q96PD5

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0008185	N-Acetyl-D-muramoyl-L-alanine	N-Acetyl-D-muramoate	Not Available		VMH	30371894

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Firmicutes	54	Human feces; Human	Metabolic reconstruction
Bacteria	Bacteroidetes	20	Human feces; Human ; Human stool; Human gastric fluid; Human urine	Metabolic reconstruction
Bacteria	Actinobacteria	2	Human feces; Human	Metabolic reconstruction
Bacteria	Fusobacteria	1	Human feces	Metabolic reconstruction

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0060494

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4575343

KEGG Compound ID

C02999

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5462248

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

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 ]

Showing metabocard for N-Acetyl-D-muramoyl-L-alanine (MMDBc0048043)

MOL for #<Metabolite:0x0000556b6ae5e5b8>

3D MOL for #<Metabolite:0x0000556b6ae5e5b8>

3D SDF for #<Metabolite:0x0000556b6ae5e5b8>

3D-SDF for #<Metabolite:0x0000556b6ae5e5b8>

PDB for #<Metabolite:0x0000556b6ae5e5b8>

3D PDB for #<Metabolite:0x0000556b6ae5e5b8>

SMILES for #<Metabolite:0x0000556b6ae5e5b8>

INCHI for #<Metabolite:0x0000556b6ae5e5b8>

Structure for #<Metabolite:0x0000556b6ae5e5b8>

3D Structure for #<Metabolite:0x0000556b6ae5e5b8>