MiMeDB: Showing metabocard for 1,6-Anhydrous-N-Acetylmuramyl-tripeptide (MMDBc0031530)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:37:57 UTC

Update Date

2022-08-31 18:12:49 UTC

Metabolite ID

MMDBc0031530

Metabolite Identification

Common Name

1,6-Anhydrous-N-Acetylmuramyl-tripeptide

Description

1,6-anhydrous-n-acetylmuramyl-tripeptide belongs to the class of Peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. (inferred from compound structure)

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 08141218032D          

 54 54  0  0  0  0            999 V2000
   16.4049    3.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6750    0.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2953    0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7340    2.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9239    2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2741    3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7045    5.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2446    5.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7847   -2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6750   -1.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8649    3.2546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8649    1.0718    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7552   -0.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    2.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9745    4.3459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0842    3.2546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4049   -0.4873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3248   -1.7346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9745    6.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0547   -0.9550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5948   -0.3314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0547    3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5948    1.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4345    3.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3543    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6538    1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1349    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9450    0.1363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7847    4.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6243    3.8782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0547   -3.1378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0252   -0.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1644    6.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5146    7.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2446   -0.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5146    2.7868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7847    2.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7045    2.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0336    1.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3036    3.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1644    2.3191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8142    1.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1349   -1.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3248    0.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5948    4.0341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4049    1.6954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1137    3.0986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1644    4.5018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5441    2.6309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2151   -0.6432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5102   -1.8652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3339   -1.3563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1349    0.2923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
 11  1  1  6  0  0  0
 12  2  1  1  0  0  0
 13  3  1  4  0  0  0
 14  5  1  0  0  0  0
 15  7  1  0  0  0  0
 16  6  1  0  0  0  0
 17 10  1  0  0  0  0
 18  9  1  6  0  0  0
 19  8  1  0  0  0  0
 20 18  1  0  0  0  0
 21 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24 15  1  0  0  0  0
 25 14  1  0  0  0  0
 26 16  1  0  0  0  0
 27 14  1  0  0  0  0
 28 11  1  0  0  0  0
 28 23  2  0  0  0  0
 29 13  2  0  0  0  0
 17 29  1  1  0  0  0
 15 30  1  6  0  0  0
 30 22  2  0  0  0  0
 16 31  1  1  0  0  0
 31 24  2  0  0  0  0
 32  9  1  0  0  0  0
 33 13  1  0  0  0  0
 34 19  2  0  0  0  0
 35 19  1  0  0  0  0
 20 36  1  1  0  0  0
 22 37  1  4  0  0  0
 23 38  1  4  0  0  0
 24 39  1  4  0  0  0
 40 25  2  0  0  0  0
 41 25  1  0  0  0  0
 42 26  2  0  0  0  0
 43 26  1  0  0  0  0
 44 10  1  0  0  0  0
 44 18  1  0  0  0  0
 45 12  1  0  0  0  0
 21 45  1  6  0  0  0
 11 46  1  1  0  0  0
 12 47  1  6  0  0  0
 48 14  1  0  0  0  0
 15 49  1  6  0  0  0
 16 50  1  1  0  0  0
 17 51  1  6  0  0  0
 18 52  1  1  0  0  0
 20 53  1  6  0  0  0
 21 54  1  1  0  0  0
M  END


  Mrv0541 08141218032D          

 54 54  0  0  0  0            999 V2000
   16.4049    3.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6750    0.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2953    0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7340    2.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9239    2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2741    3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7045    5.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2446    5.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7847   -2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6750   -1.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8649    3.2546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8649    1.0718    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7552   -0.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    2.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9745    4.3459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0842    3.2546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4049   -0.4873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3248   -1.7346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9745    6.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0547   -0.9550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5948   -0.3314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0547    3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5948    1.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4345    3.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3543    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6538    1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1349    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9450    0.1363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7847    4.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6243    3.8782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0547   -3.1378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0252   -0.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1644    6.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5146    7.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2446   -0.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5146    2.7868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7847    2.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7045    2.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0336    1.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3036    3.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1644    2.3191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8142    1.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1349   -1.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3248    0.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5948    4.0341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4049    1.6954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1137    3.0986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1644    4.5018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5441    2.6309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2151   -0.6432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5102   -1.8652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3339   -1.3563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1349    0.2923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
 11  1  1  6  0  0  0
 12  2  1  1  0  0  0
 13  3  1  4  0  0  0
 14  5  1  0  0  0  0
 15  7  1  0  0  0  0
 16  6  1  0  0  0  0
 17 10  1  0  0  0  0
 18  9  1  6  0  0  0
 19  8  1  0  0  0  0
 20 18  1  0  0  0  0
 21 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24 15  1  0  0  0  0
 25 14  1  0  0  0  0
 26 16  1  0  0  0  0
 27 14  1  0  0  0  0
 28 11  1  0  0  0  0
 28 23  2  0  0  0  0
 29 13  2  0  0  0  0
 17 29  1  1  0  0  0
 15 30  1  6  0  0  0
 30 22  2  0  0  0  0
 16 31  1  1  0  0  0
 31 24  2  0  0  0  0
 32  9  1  0  0  0  0
 33 13  1  0  0  0  0
 34 19  2  0  0  0  0
 35 19  1  0  0  0  0
 20 36  1  1  0  0  0
 22 37  1  4  0  0  0
 23 38  1  4  0  0  0
 24 39  1  4  0  0  0
 40 25  2  0  0  0  0
 41 25  1  0  0  0  0
 42 26  2  0  0  0  0
 43 26  1  0  0  0  0
 44 10  1  0  0  0  0
 44 18  1  0  0  0  0
 45 12  1  0  0  0  0
 21 45  1  6  0  0  0
 11 46  1  1  0  0  0
 12 47  1  6  0  0  0
 48 14  1  0  0  0  0
 15 49  1  6  0  0  0
 16 50  1  1  0  0  0
 17 51  1  6  0  0  0
 18 52  1  1  0  0  0
 20 53  1  6  0  0  0
 21 54  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031530

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H43N5O14/c1-11(28-23(38)12(2)45-21-17(29-13(3)33)10-44-18(9-32)20(21)36)22(37)30-15(7-8-19(34)35)24(39)31-16(26(42)43)6-4-5-14(27)25(40)41/h11-12,14-18,20-21,32,36H,4-10,27H2,1-3H3,(H,28,38)(H,29,33)(H,30,37)(H,31,39)(H,34,35)(H,40,41)(H,42,43)/t11-,12+,14?,15+,16-,17-,18+,20+,21+/m0/s1

> <INCHI_KEY>
KGVLFEPQSVUIRC-FYQNUYSYSA-N

> <FORMULA>
C26H43N5O14

> <MOLECULAR_WEIGHT>
649.6447

> <EXACT_MASS>
649.280651109

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
63.88857529885923

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S)-2-amino-6-{[(2R)-4-carboxy-1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2R)-1-hydroxy-2-{[(2R,3S,4R,5S)-3-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl]oxy}propylidene]amino}propylidene]amino}butylidene]amino}heptanedioic acid

> <ALOGPS_LOGP>
-1.80

> <JCHEM_LOGP>
-3.698671349327341

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.4849642803651166

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7062631344122408

> <JCHEM_PKA_STRONGEST_BASIC>
9.53069861995026

> <JCHEM_POLAR_SURFACE_AREA>
327.2

> <JCHEM_REFRACTIVITY>
149.23600000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S)-2-amino-6-{[(2R)-4-carboxy-1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2R)-1-hydroxy-2-{[(2R,3S,4R,5S)-3-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl]oxy}propylidene]amino}propylidene]amino}butylidene]amino}heptanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   32  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   46  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3   13                                                            
CONECT    4    5    6                                                       
CONECT    5    4   14                                                       
CONECT    6    4   16                                                       
CONECT    7    8   15                                                       
CONECT    8    7   19                                                       
CONECT    9   18   32                                                       
CONECT   10   17   44                                                       
CONECT   11    1   22   28   46                                             
CONECT   12    2   23   45   47                                             
CONECT   13    3   29   33                                                  
CONECT   14    5   25   27   48                                             
CONECT   15    7   24   30   49                                             
CONECT   16    6   26   31   50                                             
CONECT   17   10   21   29   51                                             
CONECT   18    9   20   44   52                                             
CONECT   19    8   34   35                                                  
CONECT   20   18   21   36   53                                             
CONECT   21   17   20   45   54                                             
CONECT   22   11   30   37                                                  
CONECT   23   12   28   38                                                  
CONECT   24   15   31   39                                                  
CONECT   25   14   40   41                                                  
CONECT   26   16   42   43                                                  
CONECT   27   14                                                            
CONECT   28   11   23                                                       
CONECT   29   13   17                                                       
CONECT   30   15   22                                                       
CONECT   31   16   24                                                       
CONECT   32    9                                                            
CONECT   33   13                                                            
CONECT   34   19                                                            
CONECT   35   19                                                            
CONECT   36   20                                                            
CONECT   37   22                                                            
CONECT   38   23                                                            
CONECT   39   24                                                            
CONECT   40   25                                                            
CONECT   41   25                                                            
CONECT   42   26                                                            
CONECT   43   26                                                            
CONECT   44   10   18                                                       
CONECT   45   12   21                                                       
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   16                                                            
CONECT   51   17                                                            
CONECT   52   18                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  108    0
END

Synonyms

Not Available

Molecular Formula

C₂₆H₄₃N₅O₁₄

Average Mass

649.6447

Monoisotopic Mass

649.280651109

IUPAC Name

(6S)-2-amino-6-{[(2R)-4-carboxy-1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2R)-1-hydroxy-2-{[(2R,3S,4R,5S)-3-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl]oxy}propylidene]amino}propylidene]amino}butylidene]amino}heptanedioic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C26H43N5O14/c1-11(28-23(38)12(2)45-21-17(29-13(3)33)10-44-18(9-32)20(21)36)22(37)30-15(7-8-19(34)35)24(39)31-16(26(42)43)6-4-5-14(27)25(40)41/h11-12,14-18,20-21,32,36H,4-10,27H2,1-3H3,(H,28,38)(H,29,33)(H,30,37)(H,31,39)(H,34,35)(H,40,41)(H,42,43)/t11-,12+,14?,15+,16-,17-,18+,20+,21+/m0/s1

InChI Key

KGVLFEPQSVUIRC-FYQNUYSYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Glutamic acid or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
Alanine or derivatives
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid
Tricarboxylic acid or derivatives
Amino fatty acid
Hydroxy fatty acid
Fatty amide
Oxane
Fatty acyl
Monosaccharide
N-acyl-amine
Acetamide
Amino acid or derivatives
Amino acid
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid
Organoheterocyclic compound
Dialkyl ether
Oxacycle
Ether
Primary alcohol
Hydrocarbon derivative
Primary aliphatic amine
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Alcohol
Amine
Organic oxide
Organopnictogen compound
Primary amine
Organonitrogen compound
Organooxygen 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	0.13 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-3.7	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	1.71	ChemAxon
pKa (Strongest Basic)	9.53	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	327.2 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	149.24 m³·mol⁻¹	ChemAxon
Polarizability	63.89 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 (TMS_3_108) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f80-0208039000-322f0eba39c7fcf462f0	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udu-1749122000-c41aa0dd8729a7ce49a7	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f7c-2917000000-0769f9d2c4fd7e029044	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-06sm-1001094000-83e2aee41361fffcf292	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uei-2234239000-13b71c9007b68f592662	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zg0-9853200000-8a089f632a437f9af6e2	2015-09-15	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

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

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45479254

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for 1,6-Anhydrous-N-Acetylmuramyl-tripeptide (MMDBc0031530)

MOL for #<Metabolite:0x00007fed15538cc0>

3D MOL for #<Metabolite:0x00007fed15538cc0>

3D SDF for #<Metabolite:0x00007fed15538cc0>

3D-SDF for #<Metabolite:0x00007fed15538cc0>

PDB for #<Metabolite:0x00007fed15538cc0>

3D PDB for #<Metabolite:0x00007fed15538cc0>

SMILES for #<Metabolite:0x00007fed15538cc0>

INCHI for #<Metabolite:0x00007fed15538cc0>

Structure for #<Metabolite:0x00007fed15538cc0>

3D Structure for #<Metabolite:0x00007fed15538cc0>