MiMeDB: Showing metabocard for N-Acetyl-D-glucosaminyldiphospho-di-trans,octa-cis-undecaprenol (MMDBc0031753)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:47:50 UTC

Update Date

2022-08-31 18:24:20 UTC

Metabolite ID

MMDBc0031753

Metabolite Identification

Common Name

N-Acetyl-D-glucosaminyldiphospho-di-trans,octa-cis-undecaprenol

Description

N-acetyl-D-glucosaminyldiphospho-di-trans,octa-cis-undecaprenol is an intermediate in the synthesis of LPS. It is a substrate for the enzyme UDP-GlcNAc:undecaprenyl-phosphate GlcNAc-1-phosphate transferase. This enzyme catalyzes the synthesis of ditrans,octacis-undecaprenyl- N-acetyl-D-glucosaminyl diphosphate, an essential lipid intermediate for the biosynthesis of various bacterial cell envelope components. The enzyme also initiates the biosynthesis of enterobacterial common antigen and O-antigen lipopolysaccharide in certain Escherichia coli strains, including K-12

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 10101211162D          

 93 93  0  0  0  0            999 V2000
   15.0039  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0052  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7184  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1473  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 10101211162D          

 93 93  0  0  0  0            999 V2000
   15.0039  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    0.7145   -0.4125    0.0000 C   0  0  2  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
   -1.4289    0.8250    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
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    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
    0.7145   -1.2375    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
    2.1434   -2.8875    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -17.7375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -15.2625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -11.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -12.7875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    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
 24 14  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29 16  1  0  0  0  0
 30 17  1  0  0  0  0
 31 17  1  0  0  0  0
 32 18  1  0  0  0  0
 33 18  1  0  0  0  0
 34 19  1  0  0  0  0
 35 19  1  0  0  0  0
 36 20  1  0  0  0  0
 37 20  1  0  0  0  0
 38 21  1  0  0  0  0
 39 21  1  0  0  0  0
 40 22  1  0  0  0  0
 41 22  1  0  0  0  0
 42 23  1  0  0  0  0
 43 23  1  0  0  0  0
 45 44  1  0  0  0  0
 47  1  1  0  0  0  0
 47  2  1  0  0  0  0
 47 24  2  0  0  0  0
 48  3  1  0  0  0  0
 48 25  1  0  0  0  0
 48 26  2  0  0  0  0
 49  4  1  0  0  0  0
 49 27  1  0  0  0  0
 49 28  2  0  0  0  0
 50  5  1  0  0  0  0
 50 29  1  0  0  0  0
 50 30  2  0  0  0  0
 51  6  1  0  0  0  0
 51 31  1  0  0  0  0
 51 32  2  0  0  0  0
 52  7  1  0  0  0  0
 52 33  1  0  0  0  0
 52 34  2  0  0  0  0
 53  8  1  0  0  0  0
 53 35  1  0  0  0  0
 53 36  2  0  0  0  0
 54  9  1  0  0  0  0
 54 37  1  0  0  0  0
 54 38  2  0  0  0  0
 55 10  1  0  0  0  0
 55 39  1  0  0  0  0
 55 40  2  0  0  0  0
 56 11  1  0  0  0  0
 56 41  1  0  0  0  0
 56 42  2  0  0  0  0
 57 12  1  0  0  0  0
 57 43  1  0  0  0  0
 57 44  2  0  0  0  0
 58 13  1  4  0  0  0
 59 46  1  1  0  0  0
 61 59  1  0  0  0  0
 62 60  1  0  0  0  0
 62 61  1  0  0  0  0
 63 60  1  0  0  0  0
 64 58  2  0  0  0  0
 60 64  1  6  0  0  0
 65 46  1  0  0  0  0
 66 58  1  0  0  0  0
 61 67  1  6  0  0  0
 62 68  1  1  0  0  0
 73 45  1  0  0  0  0
 74 59  1  0  0  0  0
 74 63  1  0  0  0  0
 63 75  1  6  0  0  0
 77 69  1  0  0  0  0
 77 70  2  0  0  0  0
 77 73  1  0  0  0  0
 77 76  1  0  0  0  0
 78 71  1  0  0  0  0
 78 72  2  0  0  0  0
 78 75  1  0  0  0  0
 78 76  1  0  0  0  0
 79 26  1  0  0  0  0
 80 28  1  0  0  0  0
 81 30  1  0  0  0  0
 82 32  1  0  0  0  0
 83 34  1  0  0  0  0
 84 36  1  0  0  0  0
 85 38  1  0  0  0  0
 86 40  1  0  0  0  0
 87 42  1  0  0  0  0
 88 44  1  0  0  0  0
 59 89  1  6  0  0  0
 60 90  1  1  0  0  0
 61 91  1  1  0  0  0
 62 92  1  6  0  0  0
 63 93  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031753

> <DATABASE_NAME>
MIME

> <SMILES>
OC[C@@]1([H])O[C@]([H])(OP(O)(=O)OP(O)(=O)OC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(/C)CC\C([H])=C(/C)CCC=C(C)C)[C@]([H])(N=C(C)O)[C@](O)([H])[C@@]1(O)[H]

> <INCHI_IDENTIFIER>
InChI=1S/C63H105NO12P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-73-77(69,70)76-78(71,72)75-63-60(64-58(13)66)62(68)61(67)59(46-65)74-63/h24,26,28,30,32,34,36,38,40,42,44,59-63,65,67-68H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,64,66)(H,69,70)(H,71,72)/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t59-,60-,61-,62-,63-/m1/s1

> <INCHI_KEY>
NEVJGTXBHJNFAZ-JXCMATCVSA-N

> <FORMULA>
C63H105NO12P2

> <MOLECULAR_WEIGHT>
1130.4548

> <EXACT_MASS>
1129.711200853

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
125.40925757958371

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-{[hydroxy({[hydroxy({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid

> <ALOGPS_LOGP>
8.48

> <JCHEM_LOGP>
14.819049717231662

> <ALOGPS_LOGS>
-6.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1579740864231054

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8848500582916863

> <JCHEM_PKA_STRONGEST_BASIC>
1.2044489293488558

> <JCHEM_POLAR_SURFACE_AREA>
204.79999999999995

> <JCHEM_REFRACTIVITY>
330.91869999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.93e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-{[hydroxy({hydroxy[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxyphosphoryl}oxy)phosphoryl]oxy}-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-OCT-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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   64  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   65  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   77  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   78  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   79  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1   47                                                            
CONECT    2   47                                                            
CONECT    3   48                                                            
CONECT    4   49                                                            
CONECT    5   50                                                            
CONECT    6   51                                                            
CONECT    7   52                                                            
CONECT    8   53                                                            
CONECT    9   54                                                            
CONECT   10   55                                                            
CONECT   11   56                                                            
CONECT   12   57                                                            
CONECT   13   58                                                            
CONECT   14   24   25                                                       
CONECT   15   26   27                                                       
CONECT   16   28   29                                                       
CONECT   17   30   31                                                       
CONECT   18   32   33                                                       
CONECT   19   34   35                                                       
CONECT   20   36   37                                                       
CONECT   21   38   39                                                       
CONECT   22   40   41                                                       
CONECT   23   42   43                                                       
CONECT   24   14   47                                                       
CONECT   25   14   48                                                       
CONECT   26   15   48   79                                                  
CONECT   27   15   49                                                       
CONECT   28   16   49   80                                                  
CONECT   29   16   50                                                       
CONECT   30   17   50   81                                                  
CONECT   31   17   51                                                       
CONECT   32   18   51   82                                                  
CONECT   33   18   52                                                       
CONECT   34   19   52   83                                                  
CONECT   35   19   53                                                       
CONECT   36   20   53   84                                                  
CONECT   37   20   54                                                       
CONECT   38   21   54   85                                                  
CONECT   39   21   55                                                       
CONECT   40   22   55   86                                                  
CONECT   41   22   56                                                       
CONECT   42   23   56   87                                                  
CONECT   43   23   57                                                       
CONECT   44   45   57   88                                                  
CONECT   45   44   73                                                       
CONECT   46   59   65                                                       
CONECT   47    1    2   24                                                  
CONECT   48    3   25   26                                                  
CONECT   49    4   27   28                                                  
CONECT   50    5   29   30                                                  
CONECT   51    6   31   32                                                  
CONECT   52    7   33   34                                                  
CONECT   53    8   35   36                                                  
CONECT   54    9   37   38                                                  
CONECT   55   10   39   40                                                  
CONECT   56   11   41   42                                                  
CONECT   57   12   43   44                                                  
CONECT   58   13   64   66                                                  
CONECT   59   46   61   74   89                                             
CONECT   60   62   63   64   90                                             
CONECT   61   59   62   67   91                                             
CONECT   62   60   61   68   92                                             
CONECT   63   60   74   75   93                                             
CONECT   64   58   60                                                       
CONECT   65   46                                                            
CONECT   66   58                                                            
CONECT   67   61                                                            
CONECT   68   62                                                            
CONECT   69   77                                                            
CONECT   70   77                                                            
CONECT   71   78                                                            
CONECT   72   78                                                            
CONECT   73   45   77                                                       
CONECT   74   59   63                                                       
CONECT   75   63   78                                                       
CONECT   76   77   78                                                       
CONECT   77   69   70   73   76                                             
CONECT   78   71   72   75   76                                             
CONECT   79   26                                                            
CONECT   80   28                                                            
CONECT   81   30                                                            
CONECT   82   32                                                            
CONECT   83   34                                                            
CONECT   84   36                                                            
CONECT   85   38                                                            
CONECT   86   40                                                            
CONECT   87   42                                                            
CONECT   88   44                                                            
CONECT   89   59                                                            
CONECT   90   60                                                            
CONECT   91   61                                                            
CONECT   92   62                                                            
CONECT   93   63                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  186    0
END

Synonyms

Value	Source
N-Acetyl-alpha-D-glucosaminyl-diphospho-di-trans,octa-cis-undecaprenol	ChEBI
N-Acetyl-D-glucosaminyldiphospho-ditrans,octacis-undecaprenol	Kegg
N-Acetyl-alpha-D-glucosaminyl-diphospho-ditrans,octacis-undecaprenol	Kegg
Lipid I	Kegg
N-Acetyl-a-D-glucosaminyl-diphospho-di-trans,octa-cis-undecaprenol	Generator
N-Acetyl-α-D-glucosaminyl-diphospho-di-trans,octa-cis-undecaprenol	Generator
N-Acetyl-a-D-glucosaminyl-diphospho-ditrans,octacis-undecaprenol	Generator
N-Acetyl-α-D-glucosaminyl-diphospho-ditrans,octacis-undecaprenol	Generator

Molecular Formula

C₆₃H₁₀₅NO₁₂P₂

Average Mass

1130.4548

Monoisotopic Mass

1129.711200853

IUPAC Name

N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-{[hydroxy({[hydroxy({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid

Traditional Name

N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-{[hydroxy({hydroxy[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxyphosphoryl}oxy)phosphoryl]oxy}-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid

CAS Registry Number

Not Available

SMILES

OC[C@@]1([H])O[C@]([H])(OP(O)(=O)OP(O)(=O)OC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(/C)CC\C([H])=C(/C)CCC=C(C)C)[C@]([H])(N=C(C)O)[C@](O)([H])[C@@]1(O)[H]

InChI Identifier

InChI=1S/C63H105NO12P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-73-77(69,70)76-78(71,72)75-63-60(64-58(13)66)62(68)61(67)59(46-65)74-63/h24,26,28,30,32,34,36,38,40,42,44,59-63,65,67-68H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,64,66)(H,69,70)(H,71,72)/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t59-,60-,61-,62-,63-/m1/s1

InChI Key

NEVJGTXBHJNFAZ-JXCMATCVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polyprenyl phospho carbohydrates. These are polyprenyl phosphates with a carbohydrate moiety attached to it.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyprenols

Direct Parent

Polyprenyl phospho carbohydrates

Alternative Parents

Substituents

Polyterpenoid
Polyprenyl phospho carbohydrate
Bactoprenol diphosphate
Polyprenyl monophosphate
Polyprenyl phosphate skeleton
N-acyl-alpha-hexosamine
Hexose monosaccharide
Isoprenoid phosphate
Monosaccharide phosphate
Organic pyrophosphate
Monoalkyl phosphate
Monosaccharide
Organic phosphoric acid derivative
Oxane
Phosphoric acid ester
Alkyl phosphate
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Carbonyl group
Organic oxide
Alcohol
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Primary alcohol
Organonitrogen compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

N-acetyl-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol (CHEBI:62958 )
Bactoprenol diphosphates (C01289 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00039 g/L	ALOGPS
logP	8.48	ALOGPS
logP	14.82	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	1.88	ChemAxon
pKa (Strongest Basic)	1.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	204.8 Å²	ChemAxon
Rotatable Bond Count	39	ChemAxon
Refractivity	330.92 m³·mol⁻¹	ChemAxon
Polarizability	125.41 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

Not Available

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

Exposure Sources

Other Exposures

Source Type	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

C01289

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46173713

PDB ID

Not Available

ChEBI ID

62958

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Sajed T, Marcu A, Ramirez M, Pon A, Guo AC, Knox C, Wilson M, Grant JR, Djoumbou Y, Wishart DS: ECMDB 2.0: A richer resource for understanding the biochemistry of E. coli. Nucleic Acids Res. 2016 Jan 4;44(D1):D495-501. doi: 10.1093/nar/gkv1060. Epub 2015 Oct 19. [PubMed:26481353 ]

Showing metabocard for N-Acetyl-D-glucosaminyldiphospho-di-trans,octa-cis-undecaprenol (MMDBc0031753)

MOL for #<Metabolite:0x00007f923db17868>

3D MOL for #<Metabolite:0x00007f923db17868>

3D SDF for #<Metabolite:0x00007f923db17868>

3D-SDF for #<Metabolite:0x00007f923db17868>

PDB for #<Metabolite:0x00007f923db17868>

3D PDB for #<Metabolite:0x00007f923db17868>

SMILES for #<Metabolite:0x00007f923db17868>

INCHI for #<Metabolite:0x00007f923db17868>

Structure for #<Metabolite:0x00007f923db17868>

3D Structure for #<Metabolite:0x00007f923db17868>