MiMeDB: Showing metabocard for alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-di-trans,octa-cis-undecaprenyl diphosphate (MMDBc0055702)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:02:44 UTC

Update Date

2022-08-12 20:09:27 UTC

Metabolite ID

MMDBc0055702

Metabolite Identification

Common Name

alpha-D-Gal-(1->3)-[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-D-Gal-(1->3)-[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-D-gal-(1->3)-[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-D-Gal-(1->3)-[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


  Mrv1652306172222022D          

159163  0  0  1  0            999 V2000
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    6.4302  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 89159  1  6  0  0  0
M  CHG  2  96  -1  97  -1
M  END


  Mrv1652306172222022D          

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 87157  1  6  0  0  0
 88158  1  1  0  0  0
 89159  1  6  0  0  0
M  CHG  2  96  -1  97  -1
M  END
> <DATABASE_ID>
MMDBc0055702

> <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@@]4([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]4([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/C89H148N2O31P2/c1-52(2)26-16-27-53(3)28-17-29-54(4)30-18-31-55(5)32-19-33-56(6)34-20-35-57(7)36-21-37-58(8)38-22-39-59(9)40-23-41-60(10)42-24-43-61(11)44-25-45-62(12)46-47-111-123(107,108)122-124(109,110)121-86-71(91-65(15)97)82(75(101)68(50-94)114-86)117-85-70(90-64(14)96)81(74(100)67(49-93)113-85)118-89-84(120-87-79(105)77(103)72(98)63(13)112-87)83(76(102)69(51-95)116-89)119-88-80(106)78(104)73(99)66(48-92)115-88/h26,28,30,32,34,36,38,40,42,44,46,63,66-89,92-95,98-106H,16-25,27,29,31,33,35,37,39,41,43,45,47-51H2,1-15H3,(H,90,96)(H,91,97)(H,107,108)(H,109,110)/p-2/b53-28+,54-30+,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-,62-46-/t63-,66+,67+,68+,69+,70+,71+,72+,73-,74-,75-,76-,77+,78-,79-,80+,81+,82+,83-,84+,85+,86+,87-,88+,89-/m0/s1

> <INCHI_KEY>
UQYSJTDLRLYPNU-OOXGFABVSA-L

> <FORMULA>
C89H146N2O31P2

> <MOLECULAR_WEIGHT>
1802.079

> <EXACT_MASS>
1800.939577085

> <JCHEM_ACCEPTOR_COUNT>
30

> <JCHEM_ATOM_COUNT>
270

> <JCHEM_AVERAGE_POLARIZABILITY>
188.27477362169589

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R,4R,5R,6R)-5-hydroxy-4-{[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-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>
9.885151084666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1659133638700374

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.73012274564452

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765067038732013

> <JCHEM_POLAR_SURFACE_AREA>
519.1900000000003

> <JCHEM_REFRACTIVITY>
491.75179999999983

> <JCHEM_ROTATABLE_BOND_COUNT>
51

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,4R,5R,6R)-5-hydroxy-4-{[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-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      16.004 -26.180   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.338 -28.490   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.670 -33.110   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003 -37.730   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336 -42.350   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001 -37.730   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667 -44.660   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001 -42.350   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334 -37.730   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001 -33.110   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334 -28.490   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001 -23.870   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.670 -30.030   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003 -34.650   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336 -39.270   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335 -41.580   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667 -41.580   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334 -43.890   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334 -39.270   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334 -34.650   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334 -30.030   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334 -25.410   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.670 -28.490   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.337 -30.800   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003 -33.110   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669 -35.420   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.336 -37.730   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002 -40.040   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668 -42.350   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335 -40.040   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667 -40.040   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334 -42.350   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000 -44.660   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.334 -42.350   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.667 -40.040   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.334 -37.730   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000 -35.420   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.334 -33.110   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.667 -30.800   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.334 -28.490   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.000 -26.180   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      16.004 -27.720   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      13.337 -32.340   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      10.669 -36.960   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.002 -41.580   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.001 -39.270   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.334 -43.890   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -2.667 -41.580   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       0.000 -36.960   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -2.667 -32.340   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       0.000 -27.720   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   90  N   UNK     0       4.001  -6.930   0.000  0.00  0.00           N+0
HETATM   91  N   UNK     0       1.334 -11.550   0.000  0.00  0.00           N+0
HETATM   92  O   UNK     0      16.004  -0.000   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0       9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0       6.668 -16.170   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O-1
HETATM   97  O   UNK     0       0.000 -13.860   0.000  0.00  0.00           O-1
HETATM   98  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0      14.670   2.310   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0      10.043   2.947   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0       0.770 -19.814   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0      -0.770 -17.146   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0       2.874 -16.170   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0      -0.206 -16.170   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0      -1.334 -19.250   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM  113  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM  114  O   UNK     0       4.001 -14.630   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM  117  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM  118  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM  119  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM  120  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM  121  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM  122  O   UNK     0       1.334 -17.710   0.000  0.00  0.00           O+0
HETATM  123  P   UNK     0       0.000 -18.480   0.000  0.00  0.00           P+0
HETATM  124  P   UNK     0       1.334 -16.170   0.000  0.00  0.00           P+0
HETATM  125  H   UNK     0      10.669 -32.340   0.000  0.00  0.00           H+0
HETATM  126  H   UNK     0       8.002 -36.960   0.000  0.00  0.00           H+0
HETATM  127  H   UNK     0       6.668 -43.890   0.000  0.00  0.00           H+0
HETATM  128  H   UNK     0       1.334 -39.270   0.000  0.00  0.00           H+0
HETATM  129  H   UNK     0       0.000 -46.200   0.000  0.00  0.00           H+0
HETATM  130  H   UNK     0      -4.001 -39.270   0.000  0.00  0.00           H+0
HETATM  131  H   UNK     0       1.334 -34.650   0.000  0.00  0.00           H+0
HETATM  132  H   UNK     0      -4.001 -30.030   0.000  0.00  0.00           H+0
HETATM  133  H   UNK     0       1.334 -25.410   0.000  0.00  0.00           H+0
HETATM  134  H   UNK     0      -4.001 -20.790   0.000  0.00  0.00           H+0
HETATM  135  H   UNK     0       8.002   3.080   0.000  0.00  0.00           H+0
HETATM  136  H   UNK     0      14.670   0.770   0.000  0.00  0.00           H+0
HETATM  137  H   UNK     0       9.336  -8.470   0.000  0.00  0.00           H+0
HETATM  138  H   UNK     0       6.668 -13.090   0.000  0.00  0.00           H+0
HETATM  139  H   UNK     0      12.003  -3.850   0.000  0.00  0.00           H+0
HETATM  140  H   UNK     0       5.335  -6.160   0.000  0.00  0.00           H+0
HETATM  141  H   UNK     0       2.667 -10.780   0.000  0.00  0.00           H+0
HETATM  142  H   UNK     0       5.335   3.080   0.000  0.00  0.00           H+0
HETATM  143  H   UNK     0      13.337   3.080   0.000  0.00  0.00           H+0
HETATM  144  H   UNK     0       8.002  -6.160   0.000  0.00  0.00           H+0
HETATM  145  H   UNK     0       5.335 -10.780   0.000  0.00  0.00           H+0
HETATM  146  H   UNK     0      10.669  -1.540   0.000  0.00  0.00           H+0
HETATM  147  H   UNK     0       4.001   0.770   0.000  0.00  0.00           H+0
HETATM  148  H   UNK     0      10.669   3.080   0.000  0.00  0.00           H+0
HETATM  149  H   UNK     0       6.668   0.770   0.000  0.00  0.00           H+0
HETATM  150  H   UNK     0      12.003   0.770   0.000  0.00  0.00           H+0
HETATM  151  H   UNK     0       6.668  -8.470   0.000  0.00  0.00           H+0
HETATM  152  H   UNK     0       4.001 -13.090   0.000  0.00  0.00           H+0
HETATM  153  H   UNK     0       9.336  -3.850   0.000  0.00  0.00           H+0
HETATM  154  H   UNK     0       8.002  -1.540   0.000  0.00  0.00           H+0
HETATM  155  H   UNK     0       4.001  -8.470   0.000  0.00  0.00           H+0
HETATM  156  H   UNK     0       1.334 -13.090   0.000  0.00  0.00           H+0
HETATM  157  H   UNK     0       5.335  -1.540   0.000  0.00  0.00           H+0
HETATM  158  H   UNK     0       9.336   0.770   0.000  0.00  0.00           H+0
HETATM  159  H   UNK     0       6.668  -3.850   0.000  0.00  0.00           H+0
CONECT    1   52                                                            
CONECT    2   52                                                            
CONECT    3   53                                                            
CONECT    4   54                                                            
CONECT    5   55                                                            
CONECT    6   56                                                            
CONECT    7   57                                                            
CONECT    8   58                                                            
CONECT    9   59                                                            
CONECT   10   60                                                            
CONECT   11   61                                                            
CONECT   12   62                                                            
CONECT   13   63                                                            
CONECT   14   64                                                            
CONECT   15   65                                                            
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   52                                                       
CONECT   27   16   53                                                       
CONECT   28   17   53  125                                                  
CONECT   29   17   54                                                       
CONECT   30   18   54  126                                                  
CONECT   31   18   55                                                       
CONECT   32   19   55  127                                                  
CONECT   33   19   56                                                       
CONECT   34   20   56  128                                                  
CONECT   35   20   57                                                       
CONECT   36   21   57  129                                                  
CONECT   37   21   58                                                       
CONECT   38   22   58  130                                                  
CONECT   39   22   59                                                       
CONECT   40   23   59  131                                                  
CONECT   41   23   60                                                       
CONECT   42   24   60  132                                                  
CONECT   43   24   61                                                       
CONECT   44   25   61  133                                                  
CONECT   45   25   62                                                       
CONECT   46   47   62  134                                                  
CONECT   47   46  111                                                       
CONECT   48   66   92                                                       
CONECT   49   67   93                                                       
CONECT   50   68   94                                                       
CONECT   51   69   95                                                       
CONECT   52    1    2   26                                                  
CONECT   53    3   27   28                                                  
CONECT   54    4   29   30                                                  
CONECT   55    5   31   32                                                  
CONECT   56    6   33   34                                                  
CONECT   57    7   35   36                                                  
CONECT   58    8   37   38                                                  
CONECT   59    9   39   40                                                  
CONECT   60   10   41   42                                                  
CONECT   61   11   43   44                                                  
CONECT   62   12   45   46                                                  
CONECT   63   13   72  112  135                                             
CONECT   64   14   90   96                                                  
CONECT   65   15   91   97                                                  
CONECT   66   48   73  115  136                                             
CONECT   67   49   74  113  137                                             
CONECT   68   50   75  114  138                                             
CONECT   69   51   76  116  139                                             
CONECT   70   81   85   90  140                                             
CONECT   71   82   86   91  141                                             
CONECT   72   63   77   98  142                                             
CONECT   73   66   78   99  143                                             
CONECT   74   67   81  100  144                                             
CONECT   75   68   82  101  145                                             
CONECT   76   69   83  102  146                                             
CONECT   77   72   79  103  147                                             
CONECT   78   73   80  104  148                                             
CONECT   79   77   87  105  149                                             
CONECT   80   78   88  106  150                                             
CONECT   81   70   74  118  151                                             
CONECT   82   71   75  117  152                                             
CONECT   83   76   84  119  153                                             
CONECT   84   83   89  120  154                                             
CONECT   85   70  113  117  155                                             
CONECT   86   71  114  121  156                                             
CONECT   87   79  112  120  157                                             
CONECT   88   80  115  119  158                                             
CONECT   89   84  116  118  159                                             
CONECT   90   64   70                                                       
CONECT   91   65   71                                                       
CONECT   92   48                                                            
CONECT   93   49                                                            
CONECT   94   50                                                            
CONECT   95   51                                                            
CONECT   96   64                                                            
CONECT   97   65                                                            
CONECT   98   72                                                            
CONECT   99   73                                                            
CONECT  100   74                                                            
CONECT  101   75                                                            
CONECT  102   76                                                            
CONECT  103   77                                                            
CONECT  104   78                                                            
CONECT  105   79                                                            
CONECT  106   80                                                            
CONECT  107  123                                                            
CONECT  108  123                                                            
CONECT  109  124                                                            
CONECT  110  124                                                            
CONECT  111   47  123                                                       
CONECT  112   63   87                                                       
CONECT  113   67   85                                                       
CONECT  114   68   86                                                       
CONECT  115   66   88                                                       
CONECT  116   69   89                                                       
CONECT  117   82   85                                                       
CONECT  118   81   89                                                       
CONECT  119   83   88                                                       
CONECT  120   84   87                                                       
CONECT  121   86  124                                                       
CONECT  122  123  124                                                       
CONECT  123  107  108  111  122                                             
CONECT  124  109  110  121  122                                             
CONECT  125   28                                                            
CONECT  126   30                                                            
CONECT  127   32                                                            
CONECT  128   34                                                            
CONECT  129   36                                                            
CONECT  130   38                                                            
CONECT  131   40                                                            
CONECT  132   42                                                            
CONECT  133   44                                                            
CONECT  134   46                                                            
CONECT  135   63                                                            
CONECT  136   66                                                            
CONECT  137   67                                                            
CONECT  138   68                                                            
CONECT  139   69                                                            
CONECT  140   70                                                            
CONECT  141   71                                                            
CONECT  142   72                                                            
CONECT  143   73                                                            
CONECT  144   74                                                            
CONECT  145   75                                                            
CONECT  146   76                                                            
CONECT  147   77                                                            
CONECT  148   78                                                            
CONECT  149   79                                                            
CONECT  150   80                                                            
CONECT  151   81                                                            
CONECT  152   82                                                            
CONECT  153   83                                                            
CONECT  154   84                                                            
CONECT  155   85                                                            
CONECT  156   86                                                            
CONECT  157   87                                                            
CONECT  158   88                                                            
CONECT  159   89                                                            
MASTER        0    0    0    0    0    0    0    0  159    0  326    0
END

Synonyms

Value	Source
alpha-D-Gal-(1->3)-[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
a-D-Gal-(1->3)-[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-D-Gal-(1->3)-[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-D-Gal-(1->3)-[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-D-gal-(1->3)-[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-D-gal-(1->3)-[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-D-Gal-(1->3)-[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-D-gal-(1->3)-[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

C₈₉H₁₄₆N₂O₃₁P₂

Average Mass

1802.079

Monoisotopic Mass

1800.939577085

IUPAC Name

N-[(2S,3R,4R,5R,6R)-5-hydroxy-4-{[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-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)-5-hydroxy-4-{[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-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@@]4([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]4([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/C89H148N2O31P2/c1-52(2)26-16-27-53(3)28-17-29-54(4)30-18-31-55(5)32-19-33-56(6)34-20-35-57(7)36-21-37-58(8)38-22-39-59(9)40-23-41-60(10)42-24-43-61(11)44-25-45-62(12)46-47-111-123(107,108)122-124(109,110)121-86-71(91-65(15)97)82(75(101)68(50-94)114-86)117-85-70(90-64(14)96)81(74(100)67(49-93)113-85)118-89-84(120-87-79(105)77(103)72(98)63(13)112-87)83(76(102)69(51-95)116-89)119-88-80(106)78(104)73(99)66(48-92)115-88/h26,28,30,32,34,36,38,40,42,44,46,63,66-89,92-95,98-106H,16-25,27,29,31,33,35,37,39,41,43,45,47-51H2,1-15H3,(H,90,96)(H,91,97)(H,107,108)(H,109,110)/p-2/b53-28+,54-30+,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-,62-46-/t63-,66+,67+,68+,69+,70+,71+,72+,73-,74-,75-,76-,77+,78-,79-,80+,81+,82+,83-,84+,85+,86+,87-,88+,89-/m0/s1

InChI Key

UQYSJTDLRLYPNU-OOXGFABVSA-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:73993 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	9.89	ChemAxon
pKa (Strongest Acidic)	1.73	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	30	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	519.19 Å²	ChemAxon
Rotatable Bond Count	51	ChemAxon
Refractivity	491.75 m³·mol⁻¹	ChemAxon
Polarizability	188.27 Å³	ChemAxon
Number of Rings	5	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

29368131

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71581029

PDB ID

Not Available

ChEBI ID

73993

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-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-di-trans,octa-cis-undecaprenyl diphosphate (MMDBc0055702)

MOL for #<Metabolite:0x00007fecf0745e48>

3D MOL for #<Metabolite:0x00007fecf0745e48>

3D SDF for #<Metabolite:0x00007fecf0745e48>

3D-SDF for #<Metabolite:0x00007fecf0745e48>

PDB for #<Metabolite:0x00007fecf0745e48>

3D PDB for #<Metabolite:0x00007fecf0745e48>

SMILES for #<Metabolite:0x00007fecf0745e48>

INCHI for #<Metabolite:0x00007fecf0745e48>

Structure for #<Metabolite:0x00007fecf0745e48>

3D Structure for #<Metabolite:0x00007fecf0745e48>