MiMeDB: Showing metabocard for N-Acetyl-D-muramoate (MMDBc0048044)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-04-29 21:46:50 UTC

Update Date

2022-09-01 02:13:55 UTC

Metabolite ID

MMDBc0048044

Metabolite Identification

Common Name

N-Acetyl-D-muramoate

Description

N-Acetylmuramate, also known as acetylmuramic acid or 4-O-nacmur, 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-Acetylmuramate is a moderately basic compound (based on its pKa). N-Acetylmuramate exists in all living organisms, ranging from bacteria to humans.

Structure

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


  Mrv1652304032018342D          

 26 26  0  0  0  0            999 V2000
   -1.4289    0.0000    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
   -1.4289    0.8250    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
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   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
    2.1434    2.0625    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    0.8250    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
   -2.1434    0.4125    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
  4  1  1  6  0  0  0
  5  2  1  4  0  0  0
  6  3  1  1  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  5  2  0  0  0  0
  7 12  1  6  0  0  0
 13  3  1  0  0  0  0
 14  5  1  0  0  0  0
  8 15  1  6  0  0  0
 16 10  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19  4  1  0  0  0  0
  9 19  1  1  0  0  0
 20  6  1  0  0  0  0
 20 11  1  0  0  0  0
  4 21  1  1  0  0  0
  6 22  1  6  0  0  0
  7 23  1  1  0  0  0
  8 24  1  1  0  0  0
  9 25  1  6  0  0  0
 26 11  1  0  0  0  0
M  END

HMDB0060493
     RDKit          3D
N-Acetylmuramate
 39 39  0  0  0  0  0  0  0  0999 V2000
   -0.8105    3.4966   -0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1521    2.2910   -1.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6111    2.4128   -2.8354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0455    1.1161   -1.0484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797    0.8321    0.3002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7216    0.7710    1.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9030    1.3149    0.6553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0706   -0.4688    1.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7530   -1.4241    0.7656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4944   -2.7196    0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0904   -3.6013   -0.0461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532   -1.5993    0.8558 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1976   -2.7271    0.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3356   -0.3390    0.2481 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5743   -0.0700    0.8354 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6349   -0.2303   -0.0228 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5145   -1.3444    0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4262    1.0199   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0954    2.0729    0.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282    1.0147   -1.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3081    3.5167    0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051    4.4130   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2915    3.4954   -0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5522    2.6894   -3.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0537    1.7268    0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495    1.4143    2.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061    0.7578   -0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9751   -1.0545   -0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4019   -3.1418    1.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5708   -2.5018    0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5164   -3.4029   -0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0876   -1.6288    1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2923   -2.5067   -0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5741   -0.6261   -0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410   -0.5477   -1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853   -2.0204    1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0310   -1.8753   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3039   -0.8945    1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6033    0.3690   -1.8293 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  2  0
 18 20  1  0
 14  5  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  5 25  1  1
  6 26  1  0
  7 27  1  0
  9 28  1  6
 10 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  1
 13 33  1  0
 14 34  1  6
 16 35  1  6
 17 36  1  0
 17 37  1  0
 17 38  1  0
 20 39  1  0
M  END


  Mrv1652304032018342D          

 26 26  0  0  0  0            999 V2000
   -1.4289    0.0000    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
   -1.4289    0.8250    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
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   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
    2.1434    2.0625    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    0.8250    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
   -2.1434    0.4125    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
  4  1  1  6  0  0  0
  5  2  1  4  0  0  0
  6  3  1  1  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  5  2  0  0  0  0
  7 12  1  6  0  0  0
 13  3  1  0  0  0  0
 14  5  1  0  0  0  0
  8 15  1  6  0  0  0
 16 10  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19  4  1  0  0  0  0
  9 19  1  1  0  0  0
 20  6  1  0  0  0  0
 20 11  1  0  0  0  0
  4 21  1  1  0  0  0
  6 22  1  6  0  0  0
  7 23  1  1  0  0  0
  8 24  1  1  0  0  0
  9 25  1  6  0  0  0
 26 11  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0048044

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11?/m1/s1

> <INCHI_KEY>
MNLRQHMNZILYPY-MKFCKLDKSA-N

> <FORMULA>
C11H19NO8

> <MOLECULAR_WEIGHT>
293.2705

> <EXACT_MASS>
293.111066589

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
27.39237347416595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.75

> <JCHEM_LOGP>
-1.7110962303333335

> <ALOGPS_LOGS>
-0.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.740024315401788

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.554182188123392

> <JCHEM_PKA_STRONGEST_BASIC>
1.3863332458171513

> <JCHEM_POLAR_SURFACE_AREA>
149.04

> <JCHEM_REFRACTIVITY>
62.87610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.36e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060493
     RDKit          3D
N-Acetylmuramate
 39 39  0  0  0  0  0  0  0  0999 V2000
   -0.8105    3.4966   -0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1521    2.2910   -1.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6111    2.4128   -2.8354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0455    1.1161   -1.0484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797    0.8321    0.3002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7216    0.7710    1.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9030    1.3149    0.6553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0706   -0.4688    1.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7530   -1.4241    0.7656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4944   -2.7196    0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0904   -3.6013   -0.0461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532   -1.5993    0.8558 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1976   -2.7271    0.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3356   -0.3390    0.2481 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5743   -0.0700    0.8354 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6349   -0.2303   -0.0228 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5145   -1.3444    0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4262    1.0199   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0954    2.0729    0.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282    1.0147   -1.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3081    3.5167    0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051    4.4130   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2915    3.4954   -0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5522    2.6894   -3.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0537    1.7268    0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495    1.4143    2.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061    0.7578   -0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9751   -1.0545   -0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4019   -3.1418    1.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5708   -2.5018    0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5164   -3.4029   -0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0876   -1.6288    1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2923   -2.5067   -0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5741   -0.6261   -0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410   -0.5477   -1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853   -2.0204    1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0310   -1.8753   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3039   -0.8945    1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6033    0.3690   -1.8293 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  2  0
 18 20  1  0
 14  5  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  5 25  1  1
  6 26  1  0
  7 27  1  0
  9 28  1  6
 10 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  1
 13 33  1  0
 14 34  1  6
 16 35  1  6
 17 36  1  0
 17 37  1  0
 17 38  1  0
 20 39  1  0
M  END

HEADER    PROTEIN                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   21  H   UNK     0      -4.001   0.770   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0       2.141   2.987   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0      -1.517   0.267   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       2.324   3.490   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0      -1.517   1.273   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.000  -1.540   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6   13                                                       
CONECT    4    1   10   19   21                                             
CONECT    5    2   12   14                                                  
CONECT    6    3    8   20   22                                             
CONECT    7    9   11   12   23                                             
CONECT    8    6    9   15   24                                             
CONECT    9    7    8   19   25                                             
CONECT   10    4   16   17                                                  
CONECT   11    7   18   20   26                                             
CONECT   12    5    7                                                       
CONECT   13    3                                                            
CONECT   14    5                                                            
CONECT   15    8                                                            
CONECT   16   10                                                            
CONECT   17   10                                                            
CONECT   18   11                                                            
CONECT   19    4    9                                                       
CONECT   20    6   11                                                       
CONECT   21    4                                                            
CONECT   22    6                                                            
CONECT   23    7                                                            
CONECT   24    8                                                            
CONECT   25    9                                                            
CONECT   26   11                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

COMPND    HMDB0060493
HETATM    1  C1  UNL     1      -0.811   3.497  -0.764  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.152   2.291  -1.531  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.611   2.413  -2.835  1.00  0.00           O  
HETATM    4  N1  UNL     1      -1.045   1.116  -1.048  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.580   0.832   0.300  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.722   0.771   1.218  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.903   1.315   0.655  1.00  0.00           O  
HETATM    8  O3  UNL     1      -2.071  -0.469   1.695  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.753  -1.424   0.766  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.494  -2.720   0.948  1.00  0.00           C  
HETATM   11  O4  UNL     1      -2.090  -3.601  -0.046  1.00  0.00           O  
HETATM   12  C7  UNL     1      -0.253  -1.599   0.856  1.00  0.00           C  
HETATM   13  O5  UNL     1       0.198  -2.727   0.207  1.00  0.00           O  
HETATM   14  C8  UNL     1       0.336  -0.339   0.248  1.00  0.00           C  
HETATM   15  O6  UNL     1       1.574  -0.070   0.835  1.00  0.00           O  
HETATM   16  C9  UNL     1       2.635  -0.230  -0.023  1.00  0.00           C  
HETATM   17  C10 UNL     1       3.515  -1.344   0.501  1.00  0.00           C  
HETATM   18  C11 UNL     1       3.426   1.020  -0.195  1.00  0.00           C  
HETATM   19  O7  UNL     1       3.095   2.073   0.416  1.00  0.00           O  
HETATM   20  O8  UNL     1       4.528   1.015  -1.031  1.00  0.00           O  
HETATM   21  H1  UNL     1      -1.308   3.517   0.238  1.00  0.00           H  
HETATM   22  H2  UNL     1      -1.105   4.413  -1.307  1.00  0.00           H  
HETATM   23  H3  UNL     1       0.292   3.495  -0.603  1.00  0.00           H  
HETATM   24  H4  UNL     1      -2.552   2.689  -3.082  1.00  0.00           H  
HETATM   25  H5  UNL     1       0.054   1.727   0.579  1.00  0.00           H  
HETATM   26  H6  UNL     1      -1.550   1.414   2.133  1.00  0.00           H  
HETATM   27  H7  UNL     1      -3.206   0.758  -0.116  1.00  0.00           H  
HETATM   28  H8  UNL     1      -1.975  -1.055  -0.254  1.00  0.00           H  
HETATM   29  H9  UNL     1      -2.402  -3.142   1.951  1.00  0.00           H  
HETATM   30  H10 UNL     1      -3.571  -2.502   0.784  1.00  0.00           H  
HETATM   31  H11 UNL     1      -2.516  -3.403  -0.916  1.00  0.00           H  
HETATM   32  H12 UNL     1       0.088  -1.629   1.913  1.00  0.00           H  
HETATM   33  H13 UNL     1       0.292  -2.507  -0.759  1.00  0.00           H  
HETATM   34  H14 UNL     1       0.574  -0.626  -0.820  1.00  0.00           H  
HETATM   35  H15 UNL     1       2.241  -0.548  -1.017  1.00  0.00           H  
HETATM   36  H16 UNL     1       2.885  -2.020   1.105  1.00  0.00           H  
HETATM   37  H17 UNL     1       4.031  -1.875  -0.342  1.00  0.00           H  
HETATM   38  H18 UNL     1       4.304  -0.894   1.168  1.00  0.00           H  
HETATM   39  H19 UNL     1       4.603   0.369  -1.829  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    4    4
CONECT    3   24
CONECT    4    5
CONECT    5    6   14   25
CONECT    6    7    8   26
CONECT    7   27
CONECT    8    9
CONECT    9   10   12   28
CONECT   10   11   29   30
CONECT   11   31
CONECT   12   13   14   32
CONECT   13   33
CONECT   14   15   34
CONECT   15   16
CONECT   16   17   18   35
CONECT   17   36   37   38
CONECT   18   19   19   20
CONECT   20   39
END

HMDB0060493
     RDKit          3D
N-Acetylmuramate
 39 39  0  0  0  0  0  0  0  0999 V2000
   -0.8105    3.4966   -0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1521    2.2910   -1.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6111    2.4128   -2.8354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0455    1.1161   -1.0484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797    0.8321    0.3002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7216    0.7710    1.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9030    1.3149    0.6553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0706   -0.4688    1.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7530   -1.4241    0.7656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4944   -2.7196    0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0904   -3.6013   -0.0461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532   -1.5993    0.8558 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1976   -2.7271    0.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3356   -0.3390    0.2481 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5743   -0.0700    0.8354 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6349   -0.2303   -0.0228 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5145   -1.3444    0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4262    1.0199   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0954    2.0729    0.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282    1.0147   -1.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3081    3.5167    0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051    4.4130   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2915    3.4954   -0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5522    2.6894   -3.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0537    1.7268    0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495    1.4143    2.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061    0.7578   -0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9751   -1.0545   -0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4019   -3.1418    1.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5708   -2.5018    0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5164   -3.4029   -0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0876   -1.6288    1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2923   -2.5067   -0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5741   -0.6261   -0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410   -0.5477   -1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853   -2.0204    1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0310   -1.8753   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3039   -0.8945    1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6033    0.3690   -1.8293 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  2  0
 18 20  1  0
 14  5  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  5 25  1  1
  6 26  1  0
  7 27  1  0
  9 28  1  6
 10 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  1
 13 33  1  0
 14 34  1  6
 16 35  1  6
 17 36  1  0
 17 37  1  0
 17 38  1  0
 20 39  1  0
M  END

Synonyms

Value	Source
N-Acetyl-D-muramoate	ChEBI
N-Acetylmuramic acid	ChEBI
N-Acetyl-D-muramoic acid	Generator
N-Acetylisomuramic acid	HMDB
Acetylmuramic acid	HMDB
2-Acetamido-4-O-(1-carboxyethyl)-2-deoxyglucose	HMDB
2-Acetamido-3-O-((S)-1-carboxyethyl)-2-deoxy-D-glucose	HMDB
2-Acetamido-4-O-(1-carboxyethyl)-2-deoxyglucose, (beta-D)-isomer	HMDB
4-O-NAcMur	HMDB
N-Acetylmuramate	Generator
N-Acetyl-D-muramate	Generator

Molecular Formula

C₁₁H₁₉NO₈

Average Mass

293.2705

Monoisotopic Mass

293.111066589

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H][C@](C)(O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO)OC([H])(O)[C@]1([H])N=C(C)O)C(O)=O

InChI Identifier

InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11?/m1/s1

InChI Key

MNLRQHMNZILYPY-MKFCKLDKSA-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
Muramic_acid
N-acyl-alpha-hexosamine
Hexose monosaccharide
Sugar acid
Monosaccharide
Oxane
Acetamide
Carboxamide group
Hemiacetal
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Alcohol
Organonitrogen compound
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

N-acetylmuramic acid (CHEBI:21615 )
Amino sugars (C02713 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	53.6 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-1.7	ChemAxon
logS	-0.74	ALOGPS
pKa (Strongest Acidic)	3.55	ChemAxon
pKa (Strongest Basic)	1.39	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	149.04 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	62.88 m³·mol⁻¹	ChemAxon
Polarizability	27.39 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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	splash10-0w3c-9770000000-6ea5f3aa50ac02ceef70	2017-09-20	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (5 TMS) - 70eV, Positive	splash10-000i-2521239000-848f1d85486e26e1ccb1	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
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0006-2090000000-c59d76c37f09e9eca3a8	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-000i-9300000000-c6df138f6c4ab6417c59	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-000i-9000000000-55e3ebaf861e8b735486	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-000i-9000000000-5b2b2975a5058255fb08	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-000i-9000000000-88058a65b8efd6f05e46	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-004l-0190000000-66ecbfcb7919cabff2d3	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-000i-0910000000-5c3a9f9f979ccddac74d	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-000i-1900000000-d14f3f8f84118002dfa5	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-000j-7900000000-471fe5d4e276658b1949	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-000t-9200000000-6adb1379e733b7e32568	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-1810df27f3e35e27f607	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9200000000-e95563bae7228e910e00	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-000i-2900000000-430a64e2453d7fb5e230	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-000t-9200000000-de6c564d9edc459bf8a9	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-002r-0920000000-22b37e7c518af19310d5	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-000t-9200000000-c0d7500b262a7d7e8404	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-000i-1900000000-71199c968272be0cb202	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-002r-0910000000-a1354bedf1ac9db6c3c6	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-052u-9000000000-b9701ee162fa5c198fa7	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fbc-0090000000-77705b9680f576293a4f	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0zor-2190000000-a2225fd0cee643a4a97c	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fi3-9570000000-18bd313b1db1b7d803ee	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udv-4190000000-937234965abe7cb8d291	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zmr-7390000000-092457bbe47b41978e3c	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pb9-9400000000-f12dba9036850e101fed	2015-09-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H 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

Source Type	Source Sub-type	Species	Data Source	Reference

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

HMDB0060493

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4575341

KEGG Compound ID

C02713

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

N-Acetylmuramic_acid

METLIN ID

Not Available

PubChem Compound

5462244

PDB ID

Not Available

ChEBI ID

21615

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-muramoate (MMDBc0048044)

MOL for #<Metabolite:0x00007fecbbb5fd60>

3D MOL for #<Metabolite:0x00007fecbbb5fd60>

3D SDF for #<Metabolite:0x00007fecbbb5fd60>

3D-SDF for #<Metabolite:0x00007fecbbb5fd60>

PDB for #<Metabolite:0x00007fecbbb5fd60>

3D PDB for #<Metabolite:0x00007fecbbb5fd60>

SMILES for #<Metabolite:0x00007fecbbb5fd60>

INCHI for #<Metabolite:0x00007fecbbb5fd60>

Structure for #<Metabolite:0x00007fecbbb5fd60>

3D Structure for #<Metabolite:0x00007fecbbb5fd60>