Showing metabocard for [alpha-D-GalNAc-(1->4)]2-[beta-D-Glc-(1->3)]-[alpha-D-GalNAc-(1->4)]2-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tri-trans,hepta-cis-undecaprenyl diphosphate (MMDBc0055090)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:41:41 UTC
Update Date2022-08-12 20:09:13 UTC
Metabolite IDMMDBc0055090
Metabolite Identification
Common Name[alpha-D-GalNAc-(1->4)]2-[beta-D-Glc-(1->3)]-[alpha-D-GalNAc-(1->4)]2-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tri-trans,hepta-cis-undecaprenyl diphosphate
Description[N-acetyl-alpha-D-galactosaminyl-(1->4)]2-[beta-D-glucosyl-(1->3)]-[N-acetyl-alpha-D-galactosaminyl-(1->4)]2-N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate, also known as [alpha-D-galnac-(1->4)]2-[beta-D-GLC-(1->3)]-[alpha-D-galnac-(1->4)]2-alpha-D-galnac-(1->3)-alpha-D-dinacbac-tri-trans,hepta-cis-undecaprenyl diphosphate or a-D-galnac-(1->4)-a-D-galnac-(1->4)-[b-D-GLC-(1->3)]-a-D-galnac-(1->4)-a-D-galnac-(1->4)-a-D-galnac-(1->3)-a-D-dinacbac-tritrans,heptacis-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 [N-acetyl-alpha-D-galactosaminyl-(1->4)]2-[beta-D-glucosyl-(1->3)]-[N-acetyl-alpha-D-galactosaminyl-(1->4)]2-N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecf0649490>


  Mrv1652306172221412D          

206212  0  0  1  0            999 V2000
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M  CHG  2 125  -1 126  -1
M  END
Download

3D MOL for #<Metabolite:0x00007fecf0649490>

Download
3D SDF for #<Metabolite:0x00007fecf0649490>

  Mrv1652306172221412D          

206212  0  0  1  0            999 V2000
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M  CHG  2 125  -1 126  -1
M  END
> <DATABASE_ID>
MMDBc0055090

> <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])(C)[C@@]([H])(N=C(C)[O-])[C@]([H])(O[C@@]2([H])O[C@]([H])(CO)[C@]([H])(O[C@@]3([H])O[C@]([H])(CO)[C@]([H])(O[C@@]4([H])O[C@]([H])(CO)[C@]([H])(O[C@@]5([H])O[C@]([H])(CO)[C@]([H])(O[C@@]6([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]6([H])N=C(C)[O-])[C@]([H])(O)[C@@]5([H])N=C(C)O)[C@]([H])(O[C@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]5([H])O)[C@@]4([H])N=C(C)O)[C@]([H])(O)[C@@]3([H])N=C(C)O)[C@]([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/C111H183N7O41P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)51-52-144-160(140,141)159-161(142,143)158-110-89(117-76(19)130)103(84(70(13)145-110)112-71(14)125)156-108-88(116-75(18)129)96(137)100(81(56-122)150-108)153-106-86(114-73(16)127)94(135)101(82(57-123)148-106)154-109-90(118-77(20)131)104(157-111-98(139)97(138)92(133)79(54-120)147-111)102(83(58-124)151-109)155-107-87(115-74(17)128)95(136)99(80(55-121)149-107)152-105-85(113-72(15)126)93(134)91(132)78(53-119)146-105/h31,33,35,37,39,41,43,45,47,49,51,70,78-111,119-124,132-139H,21-30,32,34,36,38,40,42,44,46,48,50,52-58H2,1-20H3,(H,112,125)(H,113,126)(H,114,127)(H,115,128)(H,116,129)(H,117,130)(H,118,131)(H,140,141)(H,142,143)/p-2/b60-33+,61-35+,62-37+,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-51-/t70-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91+,92-,93-,94-,95-,96-,97+,98-,99+,100+,101+,102+,103+,104-,105-,106-,107-,108-,109-,110-,111+/m1/s1

> <INCHI_KEY>
UNWLHBGOABGYBQ-KHDDIPDUSA-L

> <FORMULA>
C111H181N7O41P2

> <MOLECULAR_WEIGHT>
2331.626

> <EXACT_MASS>
2330.177969432

> <JCHEM_ACCEPTOR_COUNT>
45

> <JCHEM_ATOM_COUNT>
342

> <JCHEM_AVERAGE_POLARIZABILITY>
244.018737684355

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
21

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4R,5R,6R)-5-{[(2R,3R,4R,5R,6R)-5-{[(2R,3R,4R,5R,6R)-5-{[(2R,3R,4R,5R,6R)-5-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-2-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[hydroxy({[hydroxy({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,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]oxy})phosphoryl]oxy})phosphoryl]oxy}-5-[(1-hydroxyethylidene)amino]-2-methyloxan-3-yl]ethanecarboximidate

> <JCHEM_LOGP>
9.00132446

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.158392743733604

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7298480759948536

> <JCHEM_POLAR_SURFACE_AREA>
739.2900000000006

> <JCHEM_REFRACTIVITY>
614.6934000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
62

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4R,5R,6R)-5-{[(2R,3R,4R,5R,6R)-5-{[(2R,3R,4R,5R,6R)-5-{[(2R,3R,4R,5R,6R)-5-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-2-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[hydroxy([hydroxy([(2Z,6Z,10Z,14Z,18Z,22Z,26Z,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]oxy)phosphoryl]oxy)phosphoryl]oxy}-5-[(1-hydroxyethylidene)amino]-2-methyloxan-3-yl]ethanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007fecf0649490>
Download
PDB for #<Metabolite:0x00007fecf0649490>
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     -20.005  20.790   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -22.673  20.790   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -25.340  16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -28.007  11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -30.675   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -33.342   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -33.342  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -28.007  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -26.674  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -18.672   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.336  16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.336  17.710   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.338  11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001  17.710   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  17.710   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -22.673  17.710   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -25.340  13.090   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -28.007   8.470   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -30.675   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -30.675  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -30.675  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -26.674  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -22.673  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -18.672   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -14.670   3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -21.339  18.480   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -22.673  16.170   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -24.006  13.860   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -25.340  11.550   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -26.674   9.240   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -28.007   6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -29.341   4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -30.675   2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -32.008  -0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -30.675  -2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -32.008  -4.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -29.341  -4.620   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -26.674  -4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -25.340  -2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -24.006  -0.000   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -21.339  -0.000   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -18.672  -0.000   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -17.338   2.310   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -16.004   4.620   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.336  20.790   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       4.001  17.710   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -21.339  20.020   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -24.006  15.400   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -26.674  10.780   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -29.341   6.160   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -32.008   1.540   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -32.008  -3.080   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -28.007  -5.390   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -25.340  -0.770   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -17.338   3.850   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -8.002  15.400   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -8.002  18.480   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      16.004  10.780   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -2.667  18.480   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       8.002  18.480   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      10.669  20.020   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       4.001  16.170   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      -6.668  16.170   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      -1.334  16.170   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      12.003  20.790   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      -0.000  15.400   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      13.337  20.020   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      13.337  18.480   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      -0.000  13.860   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      -5.335  15.400   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      10.669  15.400   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0      -2.667  15.400   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM  111  C   UNK     0      12.003  17.710   0.000  0.00  0.00           C+0
HETATM  112  N   UNK     0      -6.668  17.710   0.000  0.00  0.00           N+0
HETATM  113  N   UNK     0      12.003   3.850   0.000  0.00  0.00           N+0
HETATM  114  N   UNK     0       4.001  11.550   0.000  0.00  0.00           N+0
HETATM  115  N   UNK     0      14.670  11.550   0.000  0.00  0.00           N+0
HETATM  116  N   UNK     0      -1.334  17.710   0.000  0.00  0.00           N+0
HETATM  117  N   UNK     0      -4.001  13.090   0.000  0.00  0.00           N+0
HETATM  118  N   UNK     0       9.336  17.710   0.000  0.00  0.00           N+0
HETATM  119  O   UNK     0      18.672   6.160   0.000  0.00  0.00           O+0
HETATM  120  O   UNK     0       9.336  22.330   0.000  0.00  0.00           O+0
HETATM  121  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM  122  O   UNK     0      -2.667  10.780   0.000  0.00  0.00           O+0
HETATM  123  O   UNK     0       2.667  18.480   0.000  0.00  0.00           O+0
HETATM  124  O   UNK     0       8.002  10.780   0.000  0.00  0.00           O+0
HETATM  125  O   UNK     0      -8.002  20.020   0.000  0.00  0.00           O-1
HETATM  126  O   UNK     0      13.337   1.540   0.000  0.00  0.00           O-1
HETATM  127  O   UNK     0       1.334  11.550   0.000  0.00  0.00           O+0
HETATM  128  O   UNK     0      16.004   9.240   0.000  0.00  0.00           O+0
HETATM  129  O   UNK     0      -2.667  20.020   0.000  0.00  0.00           O+0
HETATM  130  O   UNK     0      -3.375  10.143   0.000  0.00  0.00           O+0
HETATM  131  O   UNK     0       8.002  20.020   0.000  0.00  0.00           O+0
HETATM  132  O   UNK     0      17.338   3.850   0.000  0.00  0.00           O+0
HETATM  133  O   UNK     0      12.003  22.330   0.000  0.00  0.00           O+0
HETATM  134  O   UNK     0      14.670   2.310   0.000  0.00  0.00           O+0
HETATM  135  O   UNK     0       6.668  13.090   0.000  0.00  0.00           O+0
HETATM  136  O   UNK     0      14.670   8.470   0.000  0.00  0.00           O+0
HETATM  137  O   UNK     0       1.334  16.170   0.000  0.00  0.00           O+0
HETATM  138  O   UNK     0      14.670  20.790   0.000  0.00  0.00           O+0
HETATM  139  O   UNK     0      14.670  17.710   0.000  0.00  0.00           O+0
HETATM  140  O   UNK     0     -10.876   8.470   0.000  0.00  0.00           O+0
HETATM  141  O   UNK     0      -7.796   8.470   0.000  0.00  0.00           O+0
HETATM  142  O   UNK     0      -8.772  12.114   0.000  0.00  0.00           O+0
HETATM  143  O   UNK     0      -7.232   9.446   0.000  0.00  0.00           O+0
HETATM  144  O   UNK     0      -9.336   6.930   0.000  0.00  0.00           O+0
HETATM  145  O   UNK     0      -8.002  13.860   0.000  0.00  0.00           O+0
HETATM  146  O   UNK     0      14.670   6.930   0.000  0.00  0.00           O+0
HETATM  147  O   UNK     0      10.669  18.480   0.000  0.00  0.00           O+0
HETATM  148  O   UNK     0       2.667  15.400   0.000  0.00  0.00           O+0
HETATM  149  O   UNK     0      10.669  10.780   0.000  0.00  0.00           O+0
HETATM  150  O   UNK     0      -2.667  13.860   0.000  0.00  0.00           O+0
HETATM  151  O   UNK     0       8.002  13.860   0.000  0.00  0.00           O+0
HETATM  152  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM  153  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM  154  O   UNK     0       6.668  16.170   0.000  0.00  0.00           O+0
HETATM  155  O   UNK     0      12.003  13.090   0.000  0.00  0.00           O+0
HETATM  156  O   UNK     0      -4.001  16.170   0.000  0.00  0.00           O+0
HETATM  157  O   UNK     0      12.003  16.170   0.000  0.00  0.00           O+0
HETATM  158  O   UNK     0      -6.668  11.550   0.000  0.00  0.00           O+0
HETATM  159  O   UNK     0      -9.336  10.010   0.000  0.00  0.00           O+0
HETATM  160  P   UNK     0      -9.336   8.470   0.000  0.00  0.00           P+0
HETATM  161  P   UNK     0      -8.002  10.780   0.000  0.00  0.00           P+0
HETATM  162  H   UNK     0     -22.673  13.090   0.000  0.00  0.00           H+0
HETATM  163  H   UNK     0     -25.340   8.470   0.000  0.00  0.00           H+0
HETATM  164  H   UNK     0     -28.007   3.850   0.000  0.00  0.00           H+0
HETATM  165  H   UNK     0     -33.342  -0.770   0.000  0.00  0.00           H+0
HETATM  166  H   UNK     0     -33.342  -5.390   0.000  0.00  0.00           H+0
HETATM  167  H   UNK     0     -25.340  -5.390   0.000  0.00  0.00           H+0
HETATM  168  H   UNK     0     -24.006   1.540   0.000  0.00  0.00           H+0
HETATM  169  H   UNK     0     -17.338  -0.770   0.000  0.00  0.00           H+0
HETATM  170  H   UNK     0     -16.004   6.160   0.000  0.00  0.00           H+0
HETATM  171  H   UNK     0      -9.336   3.850   0.000  0.00  0.00           H+0
HETATM  172  H   UNK     0      -8.002  16.940   0.000  0.00  0.00           H+0
HETATM  173  H   UNK     0      17.338   5.390   0.000  0.00  0.00           H+0
HETATM  174  H   UNK     0      10.669  21.560   0.000  0.00  0.00           H+0
HETATM  175  H   UNK     0      10.669   7.700   0.000  0.00  0.00           H+0
HETATM  176  H   UNK     0      -0.000  12.320   0.000  0.00  0.00           H+0
HETATM  177  H   UNK     0       5.335  16.940   0.000  0.00  0.00           H+0
HETATM  178  H   UNK     0      10.669  12.320   0.000  0.00  0.00           H+0
HETATM  179  H   UNK     0      -5.335  16.940   0.000  0.00  0.00           H+0
HETATM  180  H   UNK     0      13.337   3.080   0.000  0.00  0.00           H+0
HETATM  181  H   UNK     0       5.335  12.320   0.000  0.00  0.00           H+0
HETATM  182  H   UNK     0      14.670  10.010   0.000  0.00  0.00           H+0
HETATM  183  H   UNK     0      -0.000  16.940   0.000  0.00  0.00           H+0
HETATM  184  H   UNK     0      -4.001  14.630   0.000  0.00  0.00           H+0
HETATM  185  H   UNK     0      10.669  16.940   0.000  0.00  0.00           H+0
HETATM  186  H   UNK     0      16.004   3.080   0.000  0.00  0.00           H+0
HETATM  187  H   UNK     0      13.337  21.560   0.000  0.00  0.00           H+0
HETATM  188  H   UNK     0      14.670   5.390   0.000  0.00  0.00           H+0
HETATM  189  H   UNK     0       6.668  14.630   0.000  0.00  0.00           H+0
HETATM  190  H   UNK     0      13.337   7.700   0.000  0.00  0.00           H+0
HETATM  191  H   UNK     0       1.334  14.630   0.000  0.00  0.00           H+0
HETATM  192  H   UNK     0      14.670  19.250   0.000  0.00  0.00           H+0
HETATM  193  H   UNK     0      12.003  19.250   0.000  0.00  0.00           H+0
HETATM  194  H   UNK     0      12.003  10.010   0.000  0.00  0.00           H+0
HETATM  195  H   UNK     0      -1.334  14.630   0.000  0.00  0.00           H+0
HETATM  196  H   UNK     0       4.001  14.630   0.000  0.00  0.00           H+0
HETATM  197  H   UNK     0      12.003  14.630   0.000  0.00  0.00           H+0
HETATM  198  H   UNK     0      -6.668  14.630   0.000  0.00  0.00           H+0
HETATM  199  H   UNK     0       9.336  14.630   0.000  0.00  0.00           H+0
HETATM  200  H   UNK     0      12.003   5.390   0.000  0.00  0.00           H+0
HETATM  201  H   UNK     0       2.667  12.320   0.000  0.00  0.00           H+0
HETATM  202  H   UNK     0      13.337  12.320   0.000  0.00  0.00           H+0
HETATM  203  H   UNK     0      -2.667  16.940   0.000  0.00  0.00           H+0
HETATM  204  H   UNK     0       8.002  16.940   0.000  0.00  0.00           H+0
HETATM  205  H   UNK     0      -5.335  12.320   0.000  0.00  0.00           H+0
HETATM  206  H   UNK     0      13.337  16.940   0.000  0.00  0.00           H+0
CONECT    1   59                                                            
CONECT    2   59                                                            
CONECT    3   60                                                            
CONECT    4   61                                                            
CONECT    5   62                                                            
CONECT    6   63                                                            
CONECT    7   64                                                            
CONECT    8   65                                                            
CONECT    9   66                                                            
CONECT   10   67                                                            
CONECT   11   68                                                            
CONECT   12   69                                                            
CONECT   13   70                                                            
CONECT   14   71                                                            
CONECT   15   72                                                            
CONECT   16   73                                                            
CONECT   17   74                                                            
CONECT   18   75                                                            
CONECT   19   76                                                            
CONECT   20   77                                                            
CONECT   21   31   32                                                       
CONECT   22   33   34                                                       
CONECT   23   35   36                                                       
CONECT   24   37   38                                                       
CONECT   25   39   40                                                       
CONECT   26   41   42                                                       
CONECT   27   43   44                                                       
CONECT   28   45   46                                                       
CONECT   29   47   48                                                       
CONECT   30   49   50                                                       
CONECT   31   21   59                                                       
CONECT   32   21   60                                                       
CONECT   33   22   60  162                                                  
CONECT   34   22   61                                                       
CONECT   35   23   61  163                                                  
CONECT   36   23   62                                                       
CONECT   37   24   62  164                                                  
CONECT   38   24   63                                                       
CONECT   39   25   63  165                                                  
CONECT   40   25   64                                                       
CONECT   41   26   64  166                                                  
CONECT   42   26   65                                                       
CONECT   43   27   65  167                                                  
CONECT   44   27   66                                                       
CONECT   45   28   66  168                                                  
CONECT   46   28   67                                                       
CONECT   47   29   67  169                                                  
CONECT   48   29   68                                                       
CONECT   49   30   68  170                                                  
CONECT   50   30   69                                                       
CONECT   51   52   69  171                                                  
CONECT   52   51  144                                                       
CONECT   53   78  119                                                       
CONECT   54   79  120                                                       
CONECT   55   80  121                                                       
CONECT   56   81  122                                                       
CONECT   57   82  123                                                       
CONECT   58   83  124                                                       
CONECT   59    1    2   31                                                  
CONECT   60    3   32   33                                                  
CONECT   61    4   34   35                                                  
CONECT   62    5   36   37                                                  
CONECT   63    6   38   39                                                  
CONECT   64    7   40   41                                                  
CONECT   65    8   42   43                                                  
CONECT   66    9   44   45                                                  
CONECT   67   10   46   47                                                  
CONECT   68   11   48   49                                                  
CONECT   69   12   50   51                                                  
CONECT   70   13   84  145  172                                             
CONECT   71   14  112  125                                                  
CONECT   72   15  113  126                                                  
CONECT   73   16  114  127                                                  
CONECT   74   17  115  128                                                  
CONECT   75   18  116  129                                                  
CONECT   76   19  117  130                                                  
CONECT   77   20  118  131                                                  
CONECT   78   53   91  146  173                                             
CONECT   79   54   92  147  174                                             
CONECT   80   55   99  149  175                                             
CONECT   81   56  100  150  176                                             
CONECT   82   57  101  148  177                                             
CONECT   83   58  102  151  178                                             
CONECT   84   70  103  112  179                                             
CONECT   85   93  105  113  180                                             
CONECT   86   94  106  114  181                                             
CONECT   87   95  107  115  182                                             
CONECT   88   96  108  116  183                                             
CONECT   89  103  110  117  184                                             
CONECT   90  104  109  118  185                                             
CONECT   91   78   93  132  186                                             
CONECT   92   79   97  133  187                                             
CONECT   93   85   91  134  188                                             
CONECT   94   86  101  135  189                                             
CONECT   95   87   99  136  190                                             
CONECT   96   88  100  137  191                                             
CONECT   97   92   98  138  192                                             
CONECT   98   97  111  139  193                                             
CONECT   99   80   95  152  194                                             
CONECT  100   81   96  153  195                                             
CONECT  101   82   94  154  196                                             
CONECT  102   83  104  155  197                                             
CONECT  103   84   89  156  198                                             
CONECT  104   90  102  157  199                                             
CONECT  105   85  146  152  200                                             
CONECT  106   86  148  153  201                                             
CONECT  107   87  149  155  202                                             
CONECT  108   88  150  156  203                                             
CONECT  109   90  151  154  204                                             
CONECT  110   89  145  158  205                                             
CONECT  111   98  147  157  206                                             
CONECT  112   71   84                                                       
CONECT  113   72   85                                                       
CONECT  114   73   86                                                       
CONECT  115   74   87                                                       
CONECT  116   75   88                                                       
CONECT  117   76   89                                                       
CONECT  118   77   90                                                       
CONECT  119   53                                                            
CONECT  120   54                                                            
CONECT  121   55                                                            
CONECT  122   56                                                            
CONECT  123   57                                                            
CONECT  124   58                                                            
CONECT  125   71                                                            
CONECT  126   72                                                            
CONECT  127   73                                                            
CONECT  128   74                                                            
CONECT  129   75                                                            
CONECT  130   76                                                            
CONECT  131   77                                                            
CONECT  132   91                                                            
CONECT  133   92                                                            
CONECT  134   93                                                            
CONECT  135   94                                                            
CONECT  136   95                                                            
CONECT  137   96                                                            
CONECT  138   97                                                            
CONECT  139   98                                                            
CONECT  140  160                                                            
CONECT  141  160                                                            
CONECT  142  161                                                            
CONECT  143  161                                                            
CONECT  144   52  160                                                       
CONECT  145   70  110                                                       
CONECT  146   78  105                                                       
CONECT  147   79  111                                                       
CONECT  148   82  106                                                       
CONECT  149   80  107                                                       
CONECT  150   81  108                                                       
CONECT  151   83  109                                                       
CONECT  152   99  105                                                       
CONECT  153  100  106                                                       
CONECT  154  101  109                                                       
CONECT  155  102  107                                                       
CONECT  156  103  108                                                       
CONECT  157  104  111                                                       
CONECT  158  110  161                                                       
CONECT  159  160  161                                                       
CONECT  160  140  141  144  159                                             
CONECT  161  142  143  158  159                                             
CONECT  162   33                                                            
CONECT  163   35                                                            
CONECT  164   37                                                            
CONECT  165   39                                                            
CONECT  166   41                                                            
CONECT  167   43                                                            
CONECT  168   45                                                            
CONECT  169   47                                                            
CONECT  170   49                                                            
CONECT  171   51                                                            
CONECT  172   70                                                            
CONECT  173   78                                                            
CONECT  174   79                                                            
CONECT  175   80                                                            
CONECT  176   81                                                            
CONECT  177   82                                                            
CONECT  178   83                                                            
CONECT  179   84                                                            
CONECT  180   85                                                            
CONECT  181   86                                                            
CONECT  182   87                                                            
CONECT  183   88                                                            
CONECT  184   89                                                            
CONECT  185   90                                                            
CONECT  186   91                                                            
CONECT  187   92                                                            
CONECT  188   93                                                            
CONECT  189   94                                                            
CONECT  190   95                                                            
CONECT  191   96                                                            
CONECT  192   97                                                            
CONECT  193   98                                                            
CONECT  194   99                                                            
CONECT  195  100                                                            
CONECT  196  101                                                            
CONECT  197  102                                                            
CONECT  198  103                                                            
CONECT  199  104                                                            
CONECT  200  105                                                            
CONECT  201  106                                                            
CONECT  202  107                                                            
CONECT  203  108                                                            
CONECT  204  109                                                            
CONECT  205  110                                                            
CONECT  206  111                                                            
MASTER        0    0    0    0    0    0    0    0  206    0  424    0
END

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3D PDB for #<Metabolite:0x00007fecf0649490>
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SMILES for #<Metabolite:0x00007fecf0649490>
[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])(C)[C@@]([H])(N=C(C)[O-])[C@]([H])(O[C@@]2([H])O[C@]([H])(CO)[C@]([H])(O[C@@]3([H])O[C@]([H])(CO)[C@]([H])(O[C@@]4([H])O[C@]([H])(CO)[C@]([H])(O[C@@]5([H])O[C@]([H])(CO)[C@]([H])(O[C@@]6([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]6([H])N=C(C)[O-])[C@]([H])(O)[C@@]5([H])N=C(C)O)[C@]([H])(O[C@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]5([H])O)[C@@]4([H])N=C(C)O)[C@]([H])(O)[C@@]3([H])N=C(C)O)[C@]([H])(O)[C@@]2([H])N=C(C)O)[C@@]1([H])N=C(C)O)=C(\C)CCC=C(C)C
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INCHI for #<Metabolite:0x00007fecf0649490>
InChI=1S/C111H183N7O41P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)51-52-144-160(140,141)159-161(142,143)158-110-89(117-76(19)130)103(84(70(13)145-110)112-71(14)125)156-108-88(116-75(18)129)96(137)100(81(56-122)150-108)153-106-86(114-73(16)127)94(135)101(82(57-123)148-106)154-109-90(118-77(20)131)104(157-111-98(139)97(138)92(133)79(54-120)147-111)102(83(58-124)151-109)155-107-87(115-74(17)128)95(136)99(80(55-121)149-107)152-105-85(113-72(15)126)93(134)91(132)78(53-119)146-105/h31,33,35,37,39,41,43,45,47,49,51,70,78-111,119-124,132-139H,21-30,32,34,36,38,40,42,44,46,48,50,52-58H2,1-20H3,(H,112,125)(H,113,126)(H,114,127)(H,115,128)(H,116,129)(H,117,130)(H,118,131)(H,140,141)(H,142,143)/p-2/b60-33+,61-35+,62-37+,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-51-/t70-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91+,92-,93-,94-,95-,96-,97+,98-,99+,100+,101+,102+,103+,104-,105-,106-,107-,108-,109-,110-,111+/m1/s1
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Synonyms
ValueSource
[alpha-D-GalNAc-(1->4)]2-[beta-D-GLC-(1->3)]-[alpha-D-galnac-(1->4)]2-alpha-D-galnac-(1->3)-alpha-D-dinacbac-tri-trans,hepta-cis-undecaprenyl diphosphateChEBI
[alpha-D-GalNAc-(1->4)]2-[beta-D-GLC-(1->3)]-[alpha-D-galnac-(1->4)]2-alpha-D-galnac-(1->3)-alpha-D-dinacbac-tritrans,heptacis-undecaprenyl diphosphateChEBI
[N-Acetyl-alpha-D-galactosaminyl-(1->4)]2-[beta-D-glucosyl-(1->3)]-[N-acetyl-alpha-D-galactosaminyl-(1->4)]2-N-acetyl-alpha-D-galactosaminyl-(1->3)-N,n'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate(2-)ChEBI
alpha-D-GalNAc-(1->4)-alpha-D-galnac-(1->4)-[beta-D-GLC-(1->3)]-alpha-D-galnac-(1->4)-alpha-D-galnac-(1->4)-alpha-D-galnac-(1->3)-alpha-D-dinacbac-tritrans,heptacis-undecaprenyl diphosphateChEBI
alpha-D-GalNAc-(1->4)-alpha-D-galnac-(1->4)-[beta-D-GLC-(1->3)]-alpha-D-galnac-(1->4)-alpha-D-galnac-(1->4)-alpha-D-galnac-(1->3)-alpha-D-dinacbac-tritrans,heptacis-undecaprenyl diphosphate(2-)ChEBI
[a-D-GalNAc-(1->4)]2-[b-D-GLC-(1->3)]-[a-D-galnac-(1->4)]2-a-D-galnac-(1->3)-a-D-dinacbac-tri-trans,hepta-cis-undecaprenyl diphosphateGenerator
[a-D-GalNAc-(1->4)]2-[b-D-GLC-(1->3)]-[a-D-galnac-(1->4)]2-a-D-galnac-(1->3)-a-D-dinacbac-tri-trans,hepta-cis-undecaprenyl diphosphoric acidGenerator
[alpha-D-GalNAc-(1->4)]2-[beta-D-GLC-(1->3)]-[alpha-D-galnac-(1->4)]2-alpha-D-galnac-(1->3)-alpha-D-dinacbac-tri-trans,hepta-cis-undecaprenyl diphosphoric acidGenerator
[Α-D-galnac-(1->4)]2-[β-D-GLC-(1->3)]-[α-D-galnac-(1->4)]2-α-D-galnac-(1->3)-α-D-dinacbac-tri-trans,hepta-cis-undecaprenyl diphosphateGenerator
[Α-D-galnac-(1->4)]2-[β-D-GLC-(1->3)]-[α-D-galnac-(1->4)]2-α-D-galnac-(1->3)-α-D-dinacbac-tri-trans,hepta-cis-undecaprenyl diphosphoric acidGenerator
[a-D-GalNAc-(1->4)]2-[b-D-GLC-(1->3)]-[a-D-galnac-(1->4)]2-a-D-galnac-(1->3)-a-D-dinacbac-tritrans,heptacis-undecaprenyl diphosphateGenerator
[a-D-GalNAc-(1->4)]2-[b-D-GLC-(1->3)]-[a-D-galnac-(1->4)]2-a-D-galnac-(1->3)-a-D-dinacbac-tritrans,heptacis-undecaprenyl diphosphoric acidGenerator
[alpha-D-GalNAc-(1->4)]2-[beta-D-GLC-(1->3)]-[alpha-D-galnac-(1->4)]2-alpha-D-galnac-(1->3)-alpha-D-dinacbac-tritrans,heptacis-undecaprenyl diphosphoric acidGenerator
[Α-D-galnac-(1->4)]2-[β-D-GLC-(1->3)]-[α-D-galnac-(1->4)]2-α-D-galnac-(1->3)-α-D-dinacbac-tritrans,heptacis-undecaprenyl diphosphateGenerator
[Α-D-galnac-(1->4)]2-[β-D-GLC-(1->3)]-[α-D-galnac-(1->4)]2-α-D-galnac-(1->3)-α-D-dinacbac-tritrans,heptacis-undecaprenyl diphosphoric acidGenerator
[N-Acetyl-a-D-galactosaminyl-(1->4)]2-[b-D-glucosyl-(1->3)]-[N-acetyl-a-D-galactosaminyl-(1->4)]2-N-acetyl-a-D-galactosaminyl-(1->3)-N,n'-diacetyl-a-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate(2-)Generator
[N-Acetyl-a-D-galactosaminyl-(1->4)]2-[b-D-glucosyl-(1->3)]-[N-acetyl-a-D-galactosaminyl-(1->4)]2-N-acetyl-a-D-galactosaminyl-(1->3)-N,n'-diacetyl-a-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphoric acid(2-)Generator
[N-Acetyl-alpha-D-galactosaminyl-(1->4)]2-[beta-D-glucosyl-(1->3)]-[N-acetyl-alpha-D-galactosaminyl-(1->4)]2-N-acetyl-alpha-D-galactosaminyl-(1->3)-N,n'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphoric acid(2-)Generator
[N-Acetyl-α-D-galactosaminyl-(1->4)]2-[β-D-glucosyl-(1->3)]-[N-acetyl-α-D-galactosaminyl-(1->4)]2-N-acetyl-α-D-galactosaminyl-(1->3)-N,n'-diacetyl-α-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate(2-)Generator
[N-Acetyl-α-D-galactosaminyl-(1->4)]2-[β-D-glucosyl-(1->3)]-[N-acetyl-α-D-galactosaminyl-(1->4)]2-N-acetyl-α-D-galactosaminyl-(1->3)-N,n'-diacetyl-α-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphoric acid(2-)Generator
a-D-GalNAc-(1->4)-a-D-galnac-(1->4)-[b-D-GLC-(1->3)]-a-D-galnac-(1->4)-a-D-galnac-(1->4)-a-D-galnac-(1->3)-a-D-dinacbac-tritrans,heptacis-undecaprenyl diphosphateGenerator
a-D-GalNAc-(1->4)-a-D-galnac-(1->4)-[b-D-GLC-(1->3)]-a-D-galnac-(1->4)-a-D-galnac-(1->4)-a-D-galnac-(1->3)-a-D-dinacbac-tritrans,heptacis-undecaprenyl diphosphoric acidGenerator
alpha-D-GalNAc-(1->4)-alpha-D-galnac-(1->4)-[beta-D-GLC-(1->3)]-alpha-D-galnac-(1->4)-alpha-D-galnac-(1->4)-alpha-D-galnac-(1->3)-alpha-D-dinacbac-tritrans,heptacis-undecaprenyl diphosphoric acidGenerator
Α-D-galnac-(1->4)-α-D-galnac-(1->4)-[β-D-GLC-(1->3)]-α-D-galnac-(1->4)-α-D-galnac-(1->4)-α-D-galnac-(1->3)-α-D-dinacbac-tritrans,heptacis-undecaprenyl diphosphateGenerator
Α-D-galnac-(1->4)-α-D-galnac-(1->4)-[β-D-GLC-(1->3)]-α-D-galnac-(1->4)-α-D-galnac-(1->4)-α-D-galnac-(1->3)-α-D-dinacbac-tritrans,heptacis-undecaprenyl diphosphoric acidGenerator
a-D-GalNAc-(1->4)-a-D-galnac-(1->4)-[b-D-GLC-(1->3)]-a-D-galnac-(1->4)-a-D-galnac-(1->4)-a-D-galnac-(1->3)-a-D-dinacbac-tritrans,heptacis-undecaprenyl diphosphate(2-)Generator
a-D-GalNAc-(1->4)-a-D-galnac-(1->4)-[b-D-GLC-(1->3)]-a-D-galnac-(1->4)-a-D-galnac-(1->4)-a-D-galnac-(1->3)-a-D-dinacbac-tritrans,heptacis-undecaprenyl diphosphoric acid(2-)Generator
alpha-D-GalNAc-(1->4)-alpha-D-galnac-(1->4)-[beta-D-GLC-(1->3)]-alpha-D-galnac-(1->4)-alpha-D-galnac-(1->4)-alpha-D-galnac-(1->3)-alpha-D-dinacbac-tritrans,heptacis-undecaprenyl diphosphoric acid(2-)Generator
Α-D-galnac-(1->4)-α-D-galnac-(1->4)-[β-D-GLC-(1->3)]-α-D-galnac-(1->4)-α-D-galnac-(1->4)-α-D-galnac-(1->3)-α-D-dinacbac-tritrans,heptacis-undecaprenyl diphosphate(2-)Generator
Α-D-galnac-(1->4)-α-D-galnac-(1->4)-[β-D-GLC-(1->3)]-α-D-galnac-(1->4)-α-D-galnac-(1->4)-α-D-galnac-(1->3)-α-D-dinacbac-tritrans,heptacis-undecaprenyl diphosphoric acid(2-)Generator
[N-Acetyl-a-D-galactosaminyl-(1->4)]2-[b-D-glucosyl-(1->3)]-[N-acetyl-a-D-galactosaminyl-(1->4)]2-N-acetyl-a-D-galactosaminyl-(1->3)-N,n'-diacetyl-a-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphateGenerator
[N-Acetyl-a-D-galactosaminyl-(1->4)]2-[b-D-glucosyl-(1->3)]-[N-acetyl-a-D-galactosaminyl-(1->4)]2-N-acetyl-a-D-galactosaminyl-(1->3)-N,n'-diacetyl-a-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphoric acidGenerator
[N-Acetyl-alpha-D-galactosaminyl-(1->4)]2-[beta-D-glucosyl-(1->3)]-[N-acetyl-alpha-D-galactosaminyl-(1->4)]2-N-acetyl-alpha-D-galactosaminyl-(1->3)-N,n'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphoric acidGenerator
[N-Acetyl-α-D-galactosaminyl-(1->4)]2-[β-D-glucosyl-(1->3)]-[N-acetyl-α-D-galactosaminyl-(1->4)]2-N-acetyl-α-D-galactosaminyl-(1->3)-N,n'-diacetyl-α-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphateGenerator
[N-Acetyl-α-D-galactosaminyl-(1->4)]2-[β-D-glucosyl-(1->3)]-[N-acetyl-α-D-galactosaminyl-(1->4)]2-N-acetyl-α-D-galactosaminyl-(1->3)-N,n'-diacetyl-α-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphoric acidGenerator
Molecular FormulaC111H181N7O41P2
Average Mass2331.626
Monoisotopic Mass2330.177969432
IUPAC NameN-[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4R,5R,6R)-5-{[(2R,3R,4R,5R,6R)-5-{[(2R,3R,4R,5R,6R)-5-{[(2R,3R,4R,5R,6R)-5-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-2-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[hydroxy({[hydroxy({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,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]oxy})phosphoryl]oxy})phosphoryl]oxy}-5-[(1-hydroxyethylidene)amino]-2-methyloxan-3-yl]ethanecarboximidate
Traditional NameN-[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4R,5R,6R)-5-{[(2R,3R,4R,5R,6R)-5-{[(2R,3R,4R,5R,6R)-5-{[(2R,3R,4R,5R,6R)-5-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-2-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[hydroxy([hydroxy([(2Z,6Z,10Z,14Z,18Z,22Z,26Z,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]oxy)phosphoryl]oxy)phosphoryl]oxy}-5-[(1-hydroxyethylidene)amino]-2-methyloxan-3-yl]ethanecarboximidate
CAS Registry NumberNot 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])(C)[C@@]([H])(N=C(C)[O-])[C@]([H])(O[C@@]2([H])O[C@]([H])(CO)[C@]([H])(O[C@@]3([H])O[C@]([H])(CO)[C@]([H])(O[C@@]4([H])O[C@]([H])(CO)[C@]([H])(O[C@@]5([H])O[C@]([H])(CO)[C@]([H])(O[C@@]6([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]6([H])N=C(C)[O-])[C@]([H])(O)[C@@]5([H])N=C(C)O)[C@]([H])(O[C@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]5([H])O)[C@@]4([H])N=C(C)O)[C@]([H])(O)[C@@]3([H])N=C(C)O)[C@]([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/C111H183N7O41P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)51-52-144-160(140,141)159-161(142,143)158-110-89(117-76(19)130)103(84(70(13)145-110)112-71(14)125)156-108-88(116-75(18)129)96(137)100(81(56-122)150-108)153-106-86(114-73(16)127)94(135)101(82(57-123)148-106)154-109-90(118-77(20)131)104(157-111-98(139)97(138)92(133)79(54-120)147-111)102(83(58-124)151-109)155-107-87(115-74(17)128)95(136)99(80(55-121)149-107)152-105-85(113-72(15)126)93(134)91(132)78(53-119)146-105/h31,33,35,37,39,41,43,45,47,49,51,70,78-111,119-124,132-139H,21-30,32,34,36,38,40,42,44,46,48,50,52-58H2,1-20H3,(H,112,125)(H,113,126)(H,114,127)(H,115,128)(H,116,129)(H,117,130)(H,118,131)(H,140,141)(H,142,143)/p-2/b60-33+,61-35+,62-37+,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-51-/t70-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91+,92-,93-,94-,95-,96-,97+,98-,99+,100+,101+,102+,103+,104-,105-,106-,107-,108-,109-,110-,111+/m1/s1
InChI KeyUNWLHBGOABGYBQ-KHDDIPDUSA-L