MiMeDB: Showing metabocard for Undecaprenyl phosphate-4-amino-4-formyl-L-arabinose (MMDBc0031677)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:43:58 UTC

Update Date

2022-08-31 18:23:01 UTC

Metabolite ID

MMDBc0031677

Metabolite Identification

Common Name

Undecaprenyl phosphate-4-amino-4-formyl-L-arabinose

Description

Undecaprenyl phosphate-4-amino-4-formyl-L-arabinose is an intermediate in LPS (lipopolysaccharide) biosynthesis. It is a substrate for the enzyme Undecaprenyl-phosphate 4-deoxy-4-formamido-L-arabinose transferase (arnC). This enzyme catalyzes the transfer of 4-deoxy-4-formamido-L-arabinose from UDP to undecaprenyl phosphate. The modified arabinose is attached to lipid A and is required for resistance to polymyxin and cationic antimicrobial peptides. The reaction is: UDP-4-deoxy-4-formamido-beta-L-arabinose + di-trans,octa-cis-undecaprenyl phosphate = UDP + 4-deoxy-4-formamido-alpha-L-arabinose di-trans,octa-cis-undecaprenyl phosphate.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 08141218122D          

 84 84  0  0  0  0            999 V2000
   17.8618  -29.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -29.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -26.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -21.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0039  -25.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1460  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 58 82  1  1  0  0  0
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 60 84  1  6  0  0  0
M  CHG  1  66  -1
M  END


  Mrv0541 08141218122D          

 84 84  0  0  0  0            999 V2000
   17.8618  -29.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -29.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4328  -25.1625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -22.6875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -20.2125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -17.7375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -15.2625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    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
    5.0013   -5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
   -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
 23 13  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30 16  1  0  0  0  0
 31 17  1  0  0  0  0
 32 17  1  0  0  0  0
 33 18  1  0  0  0  0
 34 18  1  0  0  0  0
 35 19  1  0  0  0  0
 36 19  1  0  0  0  0
 37 20  1  0  0  0  0
 38 20  1  0  0  0  0
 39 21  1  0  0  0  0
 40 21  1  0  0  0  0
 41 22  1  0  0  0  0
 42 22  1  0  0  0  0
 44 43  1  0  0  0  0
 47  1  1  0  0  0  0
 47  2  1  0  0  0  0
 47 23  2  0  0  0  0
 48  3  1  0  0  0  0
 48 24  1  0  0  0  0
 48 25  2  0  0  0  0
 49  4  1  0  0  0  0
 49 26  1  0  0  0  0
 49 27  2  0  0  0  0
 50  5  1  0  0  0  0
 50 28  1  0  0  0  0
 50 29  2  0  0  0  0
 51  6  1  0  0  0  0
 51 30  1  0  0  0  0
 51 31  2  0  0  0  0
 52  7  1  0  0  0  0
 52 32  1  0  0  0  0
 52 33  2  0  0  0  0
 53  8  1  0  0  0  0
 53 34  1  0  0  0  0
 53 35  2  0  0  0  0
 54  9  1  0  0  0  0
 54 36  1  0  0  0  0
 54 37  2  0  0  0  0
 55 10  1  0  0  0  0
 55 38  1  0  0  0  0
 55 39  2  0  0  0  0
 56 11  1  0  0  0  0
 56 40  1  0  0  0  0
 56 41  2  0  0  0  0
 57 12  1  0  0  0  0
 57 42  1  0  0  0  0
 57 43  2  0  0  0  0
 59 58  1  0  0  0  0
 60 58  1  0  0  0  0
 61 45  1  0  0  0  0
 61 46  1  0  0  0  0
 61 59  1  0  0  0  0
 62 61  1  0  0  0  0
 63 45  2  0  0  0  0
 58 64  1  6  0  0  0
 59 65  1  1  0  0  0
 68 46  1  0  0  0  0
 68 60  1  0  0  0  0
 69 44  1  0  0  0  0
 60 70  1  1  0  0  0
 71 66  1  0  0  0  0
 71 67  2  0  0  0  0
 71 69  1  0  0  0  0
 71 70  1  0  0  0  0
 72 25  1  0  0  0  0
 73 27  1  0  0  0  0
 74 29  1  0  0  0  0
 75 31  1  0  0  0  0
 76 33  1  0  0  0  0
 77 35  1  0  0  0  0
 78 37  1  0  0  0  0
 79 39  1  0  0  0  0
 80 41  1  0  0  0  0
 81 43  1  0  0  0  0
 58 82  1  1  0  0  0
 59 83  1  6  0  0  0
 60 84  1  6  0  0  0
M  CHG  1  66  -1
M  END
> <DATABASE_ID>
MMDBc0031677

> <DATABASE_NAME>
MIME

> <SMILES>
O=CC1(N)CO[C@@]([H])(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@@](O)([H])[C@]1(O)[H]

> <INCHI_IDENTIFIER>
InChI=1S/C61H100NO8P/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-69-71(66,67)70-60-58(64)59(65)61(62,45-63)46-68-60/h23,25,27,29,31,33,35,37,39,41,43,45,58-60,64-65H,13-22,24,26,28,30,32,34,36,38,40,42,44,46,62H2,1-12H3,(H,66,67)/p-1/b48-25+,49-27+,50-29+,51-31+,52-33+,53-35+,54-37+,55-39+,56-41+,57-43+/t58-,59-,60+,61?/m1/s1

> <INCHI_KEY>
YYVYMEXYAGAGTM-MOVGJWTDSA-M

> <FORMULA>
C61H99NO8P

> <MOLECULAR_WEIGHT>
1005.4144

> <EXACT_MASS>
1004.710830661

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
123.65248908673905

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S)-5-amino-5-formyl-3,4-dihydroxyoxan-2-yl (2E,6E,10E,14E,18E,22E,26E,30E,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 phosphate

> <ALOGPS_LOGP>
8.65

> <JCHEM_LOGP>
14.339417669254265

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.295079219407665

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5775198558274566

> <JCHEM_PKA_STRONGEST_BASIC>
6.7842451683600915

> <JCHEM_POLAR_SURFACE_AREA>
151.36999999999998

> <JCHEM_REFRACTIVITY>
308.1951000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.34e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S)-5-amino-5-formyl-3,4-dihydroxyoxan-2-yl (2E,6E,10E,14E,18E,22E,26E,30E,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 phosphate

> <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  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  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   63  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+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-1
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  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   72  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+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
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   23   24                                                       
CONECT   14   25   26                                                       
CONECT   15   27   28                                                       
CONECT   16   29   30                                                       
CONECT   17   31   32                                                       
CONECT   18   33   34                                                       
CONECT   19   35   36                                                       
CONECT   20   37   38                                                       
CONECT   21   39   40                                                       
CONECT   22   41   42                                                       
CONECT   23   13   47                                                       
CONECT   24   13   48                                                       
CONECT   25   14   48   72                                                  
CONECT   26   14   49                                                       
CONECT   27   15   49   73                                                  
CONECT   28   15   50                                                       
CONECT   29   16   50   74                                                  
CONECT   30   16   51                                                       
CONECT   31   17   51   75                                                  
CONECT   32   17   52                                                       
CONECT   33   18   52   76                                                  
CONECT   34   18   53                                                       
CONECT   35   19   53   77                                                  
CONECT   36   19   54                                                       
CONECT   37   20   54   78                                                  
CONECT   38   20   55                                                       
CONECT   39   21   55   79                                                  
CONECT   40   21   56                                                       
CONECT   41   22   56   80                                                  
CONECT   42   22   57                                                       
CONECT   43   44   57   81                                                  
CONECT   44   43   69                                                       
CONECT   45   61   63                                                       
CONECT   46   61   68                                                       
CONECT   47    1    2   23                                                  
CONECT   48    3   24   25                                                  
CONECT   49    4   26   27                                                  
CONECT   50    5   28   29                                                  
CONECT   51    6   30   31                                                  
CONECT   52    7   32   33                                                  
CONECT   53    8   34   35                                                  
CONECT   54    9   36   37                                                  
CONECT   55   10   38   39                                                  
CONECT   56   11   40   41                                                  
CONECT   57   12   42   43                                                  
CONECT   58   59   60   64   82                                             
CONECT   59   58   61   65   83                                             
CONECT   60   58   68   70   84                                             
CONECT   61   45   46   59   62                                             
CONECT   62   61                                                            
CONECT   63   45                                                            
CONECT   64   58                                                            
CONECT   65   59                                                            
CONECT   66   71                                                            
CONECT   67   71                                                            
CONECT   68   46   60                                                       
CONECT   69   44   71                                                       
CONECT   70   60   71                                                       
CONECT   71   66   67   69   70                                             
CONECT   72   25                                                            
CONECT   73   27                                                            
CONECT   74   29                                                            
CONECT   75   31                                                            
CONECT   76   33                                                            
CONECT   77   35                                                            
CONECT   78   37                                                            
CONECT   79   39                                                            
CONECT   80   41                                                            
CONECT   81   43                                                            
CONECT   82   58                                                            
CONECT   83   59                                                            
CONECT   84   60                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  168    0
END

Synonyms

Value	Source
Undecaprenyl phosphoric acid-4-amino-4-formyl-L-arabinose	Generator
(2S,3R,4S)-5-Amino-5-formyl-3,4-dihydroxyoxan-2-yl (2E,6E,10E,14E,18E,22E,26E,30E,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 phosphoric acid	Generator

Molecular Formula

C₆₁H₉₉NO₈P

Average Mass

1005.4144

Monoisotopic Mass

1004.710830661

IUPAC Name

(2S,3R,4S)-5-amino-5-formyl-3,4-dihydroxyoxan-2-yl (2E,6E,10E,14E,18E,22E,26E,30E,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 phosphate

Traditional Name

CAS Registry Number

Not Available

SMILES

O=CC1(N)CO[C@@]([H])(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@@](O)([H])[C@]1(O)[H]

InChI Identifier

InChI=1S/C61H100NO8P/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-69-71(66,67)70-60-58(64)59(65)61(62,45-63)46-68-60/h23,25,27,29,31,33,35,37,39,41,43,45,58-60,64-65H,13-22,24,26,28,30,32,34,36,38,40,42,44,46,62H2,1-12H3,(H,66,67)/p-1/b48-25+,49-27+,50-29+,51-31+,52-33+,53-35+,54-37+,55-39+,56-41+,57-43+/t58-,59-,60+,61?/m1/s1

InChI Key

YYVYMEXYAGAGTM-MOVGJWTDSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bactoprenol monophosphates. These are polyprenyl compounds consisting of a monophosphate group substituted by a bactoprenyl moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyprenols

Direct Parent

Bactoprenol monophosphates

Alternative Parents

Substituents

Polyterpenoid
Bactoprenol monophosphate
Polyprenyl monophosphate
Isoprenoid phosphate
Dialkyl phosphate
Alkyl phosphate
Phosphoric acid ester
Oxane
Organic phosphoric acid derivative
Monosaccharide
Secondary alcohol
1,2-diol
Oxacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Aldehyde
Alcohol
Organic anion
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	0.00063 g/L	ALOGPS
logP	8.65	ALOGPS
logP	14.34	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	1.58	ChemAxon
pKa (Strongest Basic)	6.78	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	151.37 Å²	ChemAxon
Rotatable Bond Count	36	ChemAxon
Refractivity	308.2 m³·mol⁻¹	ChemAxon
Polarizability	123.65 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-2982ba298bdf3bdfb6cb	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-044j-9100000203-bf1f89269752c4019fe9	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ac0-9500000310-4df2aec407b352d310b3	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-8900000000-e31265a3712da0fb15ed	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fri-9420000000-e1cad192df39889413f6	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014r-9500000000-50933f6d5bcb42e090c4	2015-09-15	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	319.6
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	165.4
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	1168.5
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	646.7
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	771.6
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	110.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	6155.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	993.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	165.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	1015.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	412.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	178.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	399.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	11.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	329.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	170.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	685.5
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	649.0
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	2176.3

Retention Indices

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

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated 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	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

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45479642

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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 Undecaprenyl phosphate-4-amino-4-formyl-L-arabinose (MMDBc0031677)

MOL for #<Metabolite:0x00007f9aa77f2468>

3D MOL for #<Metabolite:0x00007f9aa77f2468>

3D SDF for #<Metabolite:0x00007f9aa77f2468>

3D-SDF for #<Metabolite:0x00007f9aa77f2468>

PDB for #<Metabolite:0x00007f9aa77f2468>

3D PDB for #<Metabolite:0x00007f9aa77f2468>

SMILES for #<Metabolite:0x00007f9aa77f2468>

INCHI for #<Metabolite:0x00007f9aa77f2468>

Structure for #<Metabolite:0x00007f9aa77f2468>

3D Structure for #<Metabolite:0x00007f9aa77f2468>