MiMeDB: Showing metabocard for alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-di-trans,octa-cis-undecaprenyl diphosphate (MMDBc0055717)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:03:14 UTC

Update Date

2022-08-12 20:09:27 UTC

Metabolite ID

MMDBc0055717

Metabolite Identification

Common Name

alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-di-trans,octa-cis-undecaprenyl diphosphate

Description

alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol(2-), also known as a-L-fuc-(1->2)-b-D-gal-(1->3)-a-D-galnac-(1->3)-a-D-galnac-di-trans,octa-cis-undecaprenyl diphosphate, belongs to the class of organic compounds known as polyprenyl phospho carbohydrates. These are polyprenyl phosphates with a carbohydrate moiety attached to it. Based on a literature review very few articles have been published on alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol(2-).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222032D          

143146  0  0  1  0            999 V2000
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   10.7171  -22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592  -27.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -30.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -31.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724  -25.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 71131  1  6  0  0  0
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 80140  1  1  0  0  0
 81141  1  1  0  0  0
 82142  1  6  0  0  0
 83143  1  6  0  0  0
M  CHG  2  89  -1  90  -1
M  END


  Mrv1652306172222032D          

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 62124  1  1  0  0  0
 65125  1  6  0  0  0
 66126  1  6  0  0  0
 67127  1  6  0  0  0
 68128  1  1  0  0  0
 69129  1  1  0  0  0
 70130  1  1  0  0  0
 71131  1  6  0  0  0
 72132  1  6  0  0  0
 73133  1  6  0  0  0
 74134  1  1  0  0  0
 75135  1  6  0  0  0
 76136  1  6  0  0  0
 77137  1  6  0  0  0
 78138  1  6  0  0  0
 79139  1  1  0  0  0
 80140  1  1  0  0  0
 81141  1  1  0  0  0
 82142  1  6  0  0  0
 83143  1  6  0  0  0
M  CHG  2  89  -1  90  -1
M  END
> <DATABASE_ID>
MMDBc0055717

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])COP(O)(=O)OP(O)(=O)O[C@@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]3([H])O[C@]3([H])O[C@@]([H])(C)[C@@]([H])(O)[C@@]([H])(O)[C@]3([H])O)[C@@]2([H])N=C(C)[O-])[C@@]1([H])N=C(C)[O-])=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C83H138N2O26P2/c1-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)46-47-102-112(98,99)111-113(100,101)110-81-69(85-64(15)90)78(73(94)67(50-88)105-81)107-80-68(84-63(14)89)77(72(93)66(49-87)104-80)108-83-79(75(96)71(92)65(48-86)106-83)109-82-76(97)74(95)70(91)62(13)103-82/h26,28,30,32,34,36,38,40,42,44,46,62,65-83,86-88,91-97H,16-25,27,29,31,33,35,37,39,41,43,45,47-50H2,1-15H3,(H,84,89)(H,85,90)(H,98,99)(H,100,101)/p-2/b52-28+,53-30+,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-,61-46-/t62-,65+,66+,67+,68+,69+,70+,71-,72-,73-,74+,75-,76-,77+,78+,79+,80+,81+,82-,83-/m0/s1

> <INCHI_KEY>
JNHZJPLQKQTBFJ-WDJWUHPUSA-L

> <FORMULA>
C83H136N2O26P2

> <MOLECULAR_WEIGHT>
1639.938

> <EXACT_MASS>
1638.886753663

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
249

> <JCHEM_AVERAGE_POLARIZABILITY>
173.36378658746463

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R,4R,5R,6R)-4-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-{[(2R,3R,4R,5R,6R)-3-hydroxy-6-{[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}-2-(hydroxymethyl)-5-[(1-oxidoethylidene)amino]oxan-4-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]ethanecarboximidate

> <JCHEM_LOGP>
11.655986730333336

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.166052927928635

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7301280572581916

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6494268135326147

> <JCHEM_POLAR_SURFACE_AREA>
440.04000000000013

> <JCHEM_REFRACTIVITY>
459.3384999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,4R,5R,6R)-4-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-{[(2R,3R,4R,5R,6R)-3-hydroxy-6-{[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}-2-(hydroxymethyl)-5-[(1-oxidoethylidene)amino]oxan-4-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]ethanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0      18.672 -40.040   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.005 -42.350   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.338 -46.970   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.670 -51.590   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003 -56.210   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002 -58.520   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334 -56.210   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334 -51.590   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668 -46.970   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334 -42.350   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668 -37.730   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334 -33.110   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.338 -43.890   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.670 -48.510   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003 -53.130   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002 -55.440   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001 -57.750   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001 -53.130   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001 -48.510   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001 -43.890   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001 -39.270   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001 -34.650   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.338 -42.350   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.004 -44.660   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.670 -46.970   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.337 -49.280   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.003 -51.590   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.669 -53.900   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.336 -56.210   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668 -56.210   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335 -58.520   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001 -56.210   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667 -53.900   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001 -51.590   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667 -49.280   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.001 -46.970   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.335 -44.660   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.001 -42.350   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.667 -40.040   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.001 -37.730   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.335 -35.420   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.001 -33.110   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.667 -30.800   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.001 -30.030   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      14.670 -19.250   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.003 -23.870   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      18.672 -41.580   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      16.004 -46.200   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      13.337 -50.820   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      10.669 -55.440   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.668 -57.750   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       2.667 -55.440   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.667 -50.820   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       5.335 -46.200   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       2.667 -41.580   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       5.335 -36.960   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       2.667 -32.340   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       8.002 -23.100   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   84  N   UNK     0       9.336 -16.170   0.000  0.00  0.00           N+0
HETATM   85  N   UNK     0       6.668 -20.790   0.000  0.00  0.00           N+0
HETATM   86  O   UNK     0      18.672 -13.860   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      16.004 -18.480   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      12.003 -25.410   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0       8.002 -13.860   0.000  0.00  0.00           O-1
HETATM   90  O   UNK     0       5.335 -23.100   0.000  0.00  0.00           O-1
HETATM   91  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      17.338 -11.550   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      14.670 -16.170   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      12.003 -20.790   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0       6.105 -29.054   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0       4.565 -26.386   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0       8.208 -25.410   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0       5.128 -25.410   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0       4.001 -28.490   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0      12.003 -19.250   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0       9.336 -23.870   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0      14.670 -14.630   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0       9.336 -19.250   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0      12.003 -14.630   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0       6.668 -23.870   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0       6.668 -26.950   0.000  0.00  0.00           O+0
HETATM  112  P   UNK     0       5.335 -27.720   0.000  0.00  0.00           P+0
HETATM  113  P   UNK     0       6.668 -25.410   0.000  0.00  0.00           P+0
HETATM  114  H   UNK     0      13.337 -46.200   0.000  0.00  0.00           H+0
HETATM  115  H   UNK     0      10.669 -50.820   0.000  0.00  0.00           H+0
HETATM  116  H   UNK     0       9.336 -57.750   0.000  0.00  0.00           H+0
HETATM  117  H   UNK     0       5.335 -60.060   0.000  0.00  0.00           H+0
HETATM  118  H   UNK     0       1.334 -53.130   0.000  0.00  0.00           H+0
HETATM  119  H   UNK     0       1.334 -48.510   0.000  0.00  0.00           H+0
HETATM  120  H   UNK     0       6.668 -43.890   0.000  0.00  0.00           H+0
HETATM  121  H   UNK     0       1.334 -39.270   0.000  0.00  0.00           H+0
HETATM  122  H   UNK     0       6.668 -34.650   0.000  0.00  0.00           H+0
HETATM  123  H   UNK     0       1.334 -30.030   0.000  0.00  0.00           H+0
HETATM  124  H   UNK     0      13.337  -6.160   0.000  0.00  0.00           H+0
HETATM  125  H   UNK     0      17.338 -13.090   0.000  0.00  0.00           H+0
HETATM  126  H   UNK     0      14.670 -17.710   0.000  0.00  0.00           H+0
HETATM  127  H   UNK     0      12.003 -22.330   0.000  0.00  0.00           H+0
HETATM  128  H   UNK     0      10.669 -15.400   0.000  0.00  0.00           H+0
HETATM  129  H   UNK     0       8.002 -20.020   0.000  0.00  0.00           H+0
HETATM  130  H   UNK     0      10.669  -6.160   0.000  0.00  0.00           H+0
HETATM  131  H   UNK     0      16.004 -10.780   0.000  0.00  0.00           H+0
HETATM  132  H   UNK     0      13.337 -15.400   0.000  0.00  0.00           H+0
HETATM  133  H   UNK     0      10.669 -20.020   0.000  0.00  0.00           H+0
HETATM  134  H   UNK     0      12.003  -8.470   0.000  0.00  0.00           H+0
HETATM  135  H   UNK     0      14.670 -13.090   0.000  0.00  0.00           H+0
HETATM  136  H   UNK     0       9.336  -8.470   0.000  0.00  0.00           H+0
HETATM  137  H   UNK     0      12.003 -17.710   0.000  0.00  0.00           H+0
HETATM  138  H   UNK     0       9.336 -22.330   0.000  0.00  0.00           H+0
HETATM  139  H   UNK     0      13.337 -10.780   0.000  0.00  0.00           H+0
HETATM  140  H   UNK     0       9.336 -17.710   0.000  0.00  0.00           H+0
HETATM  141  H   UNK     0       6.668 -22.330   0.000  0.00  0.00           H+0
HETATM  142  H   UNK     0      10.669 -10.780   0.000  0.00  0.00           H+0
HETATM  143  H   UNK     0      12.003 -13.090   0.000  0.00  0.00           H+0
CONECT    1   51                                                            
CONECT    2   51                                                            
CONECT    3   52                                                            
CONECT    4   53                                                            
CONECT    5   54                                                            
CONECT    6   55                                                            
CONECT    7   56                                                            
CONECT    8   57                                                            
CONECT    9   58                                                            
CONECT   10   59                                                            
CONECT   11   60                                                            
CONECT   12   61                                                            
CONECT   13   62                                                            
CONECT   14   63                                                            
CONECT   15   64                                                            
CONECT   16   26   27                                                       
CONECT   17   28   29                                                       
CONECT   18   30   31                                                       
CONECT   19   32   33                                                       
CONECT   20   34   35                                                       
CONECT   21   36   37                                                       
CONECT   22   38   39                                                       
CONECT   23   40   41                                                       
CONECT   24   42   43                                                       
CONECT   25   44   45                                                       
CONECT   26   16   51                                                       
CONECT   27   16   52                                                       
CONECT   28   17   52  114                                                  
CONECT   29   17   53                                                       
CONECT   30   18   53  115                                                  
CONECT   31   18   54                                                       
CONECT   32   19   54  116                                                  
CONECT   33   19   55                                                       
CONECT   34   20   55  117                                                  
CONECT   35   20   56                                                       
CONECT   36   21   56  118                                                  
CONECT   37   21   57                                                       
CONECT   38   22   57  119                                                  
CONECT   39   22   58                                                       
CONECT   40   23   58  120                                                  
CONECT   41   23   59                                                       
CONECT   42   24   59  121                                                  
CONECT   43   24   60                                                       
CONECT   44   25   60  122                                                  
CONECT   45   25   61                                                       
CONECT   46   47   61  123                                                  
CONECT   47   46  102                                                       
CONECT   48   65   86                                                       
CONECT   49   66   87                                                       
CONECT   50   67   88                                                       
CONECT   51    1    2   26                                                  
CONECT   52    3   27   28                                                  
CONECT   53    4   29   30                                                  
CONECT   54    5   31   32                                                  
CONECT   55    6   33   34                                                  
CONECT   56    7   35   36                                                  
CONECT   57    8   37   38                                                  
CONECT   58    9   39   40                                                  
CONECT   59   10   41   42                                                  
CONECT   60   11   43   44                                                  
CONECT   61   12   45   46                                                  
CONECT   62   13   70  103  124                                             
CONECT   63   14   84   89                                                  
CONECT   64   15   85   90                                                  
CONECT   65   48   71  106  125                                             
CONECT   66   49   72  104  126                                             
CONECT   67   50   73  105  127                                             
CONECT   68   77   80   84  128                                             
CONECT   69   78   81   85  129                                             
CONECT   70   62   74   91  130                                             
CONECT   71   65   75   92  131                                             
CONECT   72   66   77   93  132                                             
CONECT   73   67   78   94  133                                             
CONECT   74   70   76   95  134                                             
CONECT   75   71   79   96  135                                             
CONECT   76   74   82   97  136                                             
CONECT   77   68   72  108  137                                             
CONECT   78   69   73  107  138                                             
CONECT   79   75   83  109  139                                             
CONECT   80   68  104  107  140                                             
CONECT   81   69  105  110  141                                             
CONECT   82   76  103  109  142                                             
CONECT   83   79  106  108  143                                             
CONECT   84   63   68                                                       
CONECT   85   64   69                                                       
CONECT   86   48                                                            
CONECT   87   49                                                            
CONECT   88   50                                                            
CONECT   89   63                                                            
CONECT   90   64                                                            
CONECT   91   70                                                            
CONECT   92   71                                                            
CONECT   93   72                                                            
CONECT   94   73                                                            
CONECT   95   74                                                            
CONECT   96   75                                                            
CONECT   97   76                                                            
CONECT   98  112                                                            
CONECT   99  112                                                            
CONECT  100  113                                                            
CONECT  101  113                                                            
CONECT  102   47  112                                                       
CONECT  103   62   82                                                       
CONECT  104   66   80                                                       
CONECT  105   67   81                                                       
CONECT  106   65   83                                                       
CONECT  107   78   80                                                       
CONECT  108   77   83                                                       
CONECT  109   79   82                                                       
CONECT  110   81  113                                                       
CONECT  111  112  113                                                       
CONECT  112   98   99  102  111                                             
CONECT  113  100  101  110  111                                             
CONECT  114   28                                                            
CONECT  115   30                                                            
CONECT  116   32                                                            
CONECT  117   34                                                            
CONECT  118   36                                                            
CONECT  119   38                                                            
CONECT  120   40                                                            
CONECT  121   42                                                            
CONECT  122   44                                                            
CONECT  123   46                                                            
CONECT  124   62                                                            
CONECT  125   65                                                            
CONECT  126   66                                                            
CONECT  127   67                                                            
CONECT  128   68                                                            
CONECT  129   69                                                            
CONECT  130   70                                                            
CONECT  131   71                                                            
CONECT  132   72                                                            
CONECT  133   73                                                            
CONECT  134   74                                                            
CONECT  135   75                                                            
CONECT  136   76                                                            
CONECT  137   77                                                            
CONECT  138   78                                                            
CONECT  139   79                                                            
CONECT  140   80                                                            
CONECT  141   81                                                            
CONECT  142   82                                                            
CONECT  143   83                                                            
MASTER        0    0    0    0    0    0    0    0  143    0  292    0
END

Synonyms

Value	Source
alpha-L-Fuc-(1->2)-beta-D-gal-(1->3)-alpha-D-galnac-(1->3)-alpha-D-galnac-di-trans,octa-cis-undecaprenyl diphosphate	ChEBI
alpha-L-Fuc-(1->2)-beta-D-gal-(1->3)-alpha-D-galnac-(1->3)-alpha-D-galnac-diphospho-ditrans,polycis-undecaprenol(2-)	ChEBI
a-L-Fuc-(1->2)-b-D-gal-(1->3)-a-D-galnac-(1->3)-a-D-galnac-di-trans,octa-cis-undecaprenyl diphosphate	Generator
a-L-Fuc-(1->2)-b-D-gal-(1->3)-a-D-galnac-(1->3)-a-D-galnac-di-trans,octa-cis-undecaprenyl diphosphoric acid	Generator
alpha-L-Fuc-(1->2)-beta-D-gal-(1->3)-alpha-D-galnac-(1->3)-alpha-D-galnac-di-trans,octa-cis-undecaprenyl diphosphoric acid	Generator
Α-L-fuc-(1->2)-β-D-gal-(1->3)-α-D-galnac-(1->3)-α-D-galnac-di-trans,octa-cis-undecaprenyl diphosphate	Generator
Α-L-fuc-(1->2)-β-D-gal-(1->3)-α-D-galnac-(1->3)-α-D-galnac-di-trans,octa-cis-undecaprenyl diphosphoric acid	Generator
a-L-Fuc-(1->2)-b-D-gal-(1->3)-a-D-galnac-(1->3)-a-D-galnac-diphospho-ditrans,polycis-undecaprenol(2-)	Generator
Α-L-fuc-(1->2)-β-D-gal-(1->3)-α-D-galnac-(1->3)-α-D-galnac-diphospho-ditrans,polycis-undecaprenol(2-)	Generator
a-L-Fuc-(1->2)-b-D-gal-(1->3)-a-D-galnac-(1->3)-a-D-galnac-diphospho-ditrans,octacis-undecaprenol(2-)	Generator
Α-L-fuc-(1->2)-β-D-gal-(1->3)-α-D-galnac-(1->3)-α-D-galnac-diphospho-ditrans,octacis-undecaprenol(2-)	Generator

Molecular Formula

C₈₃H₁₃₆N₂O₂₆P₂

Average Mass

1639.938

Monoisotopic Mass

1638.886753663

IUPAC Name

N-[(2S,3R,4R,5R,6R)-4-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-{[(2R,3R,4R,5R,6R)-3-hydroxy-6-{[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}-2-(hydroxymethyl)-5-[(1-oxidoethylidene)amino]oxan-4-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]ethanecarboximidate

Traditional Name

N-[(2S,3R,4R,5R,6R)-4-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-{[(2R,3R,4R,5R,6R)-3-hydroxy-6-{[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}-2-(hydroxymethyl)-5-[(1-oxidoethylidene)amino]oxan-4-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]ethanecarboximidate

CAS Registry Number

Not Available

SMILES

[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])COP(O)(=O)OP(O)(=O)O[C@@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]3([H])O[C@]3([H])O[C@@]([H])(C)[C@@]([H])(O)[C@@]([H])(O)[C@]3([H])O)[C@@]2([H])N=C(C)[O-])[C@@]1([H])N=C(C)[O-])=C(\C)CCC=C(C)C

InChI Identifier

InChI=1S/C83H138N2O26P2/c1-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)46-47-102-112(98,99)111-113(100,101)110-81-69(85-64(15)90)78(73(94)67(50-88)105-81)107-80-68(84-63(14)89)77(72(93)66(49-87)104-80)108-83-79(75(96)71(92)65(48-86)106-83)109-82-76(97)74(95)70(91)62(13)103-82/h26,28,30,32,34,36,38,40,42,44,46,62,65-83,86-88,91-97H,16-25,27,29,31,33,35,37,39,41,43,45,47-50H2,1-15H3,(H,84,89)(H,85,90)(H,98,99)(H,100,101)/p-2/b52-28+,53-30+,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-,61-46-/t62-,65+,66+,67+,68+,69+,70+,71-,72-,73-,74+,75-,76-,77+,78+,79+,80+,81+,82-,83-/m0/s1

InChI Key

JNHZJPLQKQTBFJ-WDJWUHPUSA-L

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
Oligosaccharide phosphate
Polyprenyl monophosphate
Oligosaccharide
Polyprenyl phosphate skeleton
N-acyl-alpha-hexosamine
Glycosyl compound
O-glycosyl compound
Isoprenoid phosphate
Organic pyrophosphate
Alkyl phosphate
Organic phosphoric acid derivative
Oxane
Phosphoric acid ester
Acetamide
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Oxacycle
Polyol
Organopnictogen compound
Organic oxygen compound
Alcohol
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organooxygen compound
Primary alcohol
Organic anion
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

organophosphate oxoanion (CHEBI:73991 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	11.66	ChemAxon
pKa (Strongest Acidic)	1.73	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	440.04 Å²	ChemAxon
Rotatable Bond Count	48	ChemAxon
Refractivity	459.34 m³·mol⁻¹	ChemAxon
Polarizability	173.36 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool

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

29368130

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71581062

PDB ID

Not Available

ChEBI ID

73991

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-di-trans,octa-cis-undecaprenyl diphosphate (MMDBc0055717)

MOL for #<Metabolite:0x00007fecf0a075f0>

3D MOL for #<Metabolite:0x00007fecf0a075f0>

3D SDF for #<Metabolite:0x00007fecf0a075f0>

3D-SDF for #<Metabolite:0x00007fecf0a075f0>

PDB for #<Metabolite:0x00007fecf0a075f0>

3D PDB for #<Metabolite:0x00007fecf0a075f0>

SMILES for #<Metabolite:0x00007fecf0a075f0>

INCHI for #<Metabolite:0x00007fecf0a075f0>

Structure for #<Metabolite:0x00007fecf0a075f0>

3D Structure for #<Metabolite:0x00007fecf0a075f0>