Showing metabocard for N-Acetylmuramoyl-Ala (MMDBc0030083)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:53:16 UTC
Update Date2024-04-30 19:44:32 UTC
Metabolite IDMMDBc0030083
Metabolite Identification
Common NameN-Acetylmuramoyl-Ala
DescriptionN-acetylmuramoyl-Ala is a member of the chemical class known as Hexoses. These are monosaccharides in which the sugar unit is a hexose. It is a key component of peptidoglycan synthesis. The peptidoglycan synthesis pathway starts at the cytoplasm, where in six steps the peptidoglycan precursor a UDP-N-acetylmuramoyl-pentapeptide is synthesized. This precursor is then attached to the memberane acceptor all-trans-undecaprenyl phosphate, generating a N-acetylmuramoyl-pentapeptide-diphosphoundecaprenol, also known as lipid I. Another transferase then adds UDP-N-acetyl-alpha-D-glucosamine, yielding the complete monomeric unit a lipid , also known as lipid . This final lipid intermediate is transferred through the membrane. The peptidoglycan monomers are then polymerized on the outside surface by glycosyltransferases, which form the linear glycan chains, and transpeptidases, which catalyze the formation of peptide crosslinks.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f923d310d90>


  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 #<Metabolite:0x00007f923d310d90>

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 #<Metabolite:0x00007f923d310d90>


  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>
MMDBc0030083

> <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

$$$$
Download

3D-SDF for #<Metabolite:0x00007f923d310d90>

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 #<Metabolite:0x00007f923d310d90>

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 #<Metabolite:0x00007f923d310d90>

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 #<Metabolite:0x00007f923d310d90>

[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 #<Metabolite:0x00007f923d310d90>

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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Synonyms
ValueSource
N-Acetyl-D-muramoyl-L-alanineKegg
Molecular FormulaC14H24N2O9
Average Mass364.3484
Monoisotopic Mass364.148180376
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