Showing metabocard for [alpha-D-GalNAc-(1->4)]4-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tri-trans,hepta-cis-undecaprenyl diphosphate (MMDBc0055091)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:41:43 UTC
Update Date2022-08-12 20:09:13 UTC
Metabolite IDMMDBc0055091
Metabolite Identification
Common Name[alpha-D-GalNAc-(1->4)]4-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tri-trans,hepta-cis-undecaprenyl diphosphate
Description[N-acetyl-alpha-D-galactosaminyl-(1->4)]4-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)-alpha-D-galnac-(1->4)-alpha-D-galnac-(1->4)-alpha-D-galnac-(1->4)-alpha-D-galnac-(1->3)-alpha-D-dinacbac-tritrans,heptacis-undecaprenyl diphosphate or [a-D-galnac-(1->4)]4-a-D-galnac-(1->3)-a-D-dinacbac-tri-trans,hepta-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 [N-acetyl-alpha-D-galactosaminyl-(1->4)]4-N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x000055c79c60d0d8>


  Mrv1652306172221412D          

190195  0  0  1  0            999 V2000
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M  CHG  2 118  -1 119  -1
M  END
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3D MOL for #<Metabolite:0x000055c79c60d0d8>

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3D SDF for #<Metabolite:0x000055c79c60d0d8>

  Mrv1652306172221412D          

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M  CHG  2 118  -1 119  -1
M  END
> <DATABASE_ID>
MMDBc0055091

> <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@@]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/C105H173N7O36P2/c1-58(2)31-21-32-59(3)33-22-34-60(4)35-23-36-61(5)37-24-38-62(6)39-25-40-63(7)41-26-42-64(8)43-27-44-65(9)45-28-46-66(10)47-29-48-67(11)49-30-50-68(12)51-52-135-149(131,132)148-150(133,134)147-105-88(112-76(20)124)99(82(69(13)136-105)106-70(14)118)146-104-87(111-75(19)123)94(130)98(81(57-117)141-104)145-103-86(110-74(18)122)93(129)97(80(56-116)140-103)144-102-85(109-73(17)121)92(128)96(79(55-115)139-102)143-101-84(108-72(16)120)91(127)95(78(54-114)138-101)142-100-83(107-71(15)119)90(126)89(125)77(53-113)137-100/h31,33,35,37,39,41,43,45,47,49,51,69,77-105,113-117,125-130H,21-30,32,34,36,38,40,42,44,46,48,50,52-57H2,1-20H3,(H,106,118)(H,107,119)(H,108,120)(H,109,121)(H,110,122)(H,111,123)(H,112,124)(H,131,132)(H,133,134)/p-2/b59-33+,60-35+,61-37+,62-39-,63-41-,64-43-,65-45-,66-47-,67-49-,68-51-/t69-,77-,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-/m1/s1

> <INCHI_KEY>
YGYQMWIRLGPSQQ-MVDZMULYSA-L

> <FORMULA>
C105H171N7O36P2

> <MOLECULAR_WEIGHT>
2169.485

> <EXACT_MASS>
2168.12514601

> <JCHEM_ACCEPTOR_COUNT>
40

> <JCHEM_ATOM_COUNT>
321

> <JCHEM_AVERAGE_POLARIZABILITY>
226.1955652211206

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <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}-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)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>
10.772160105666659

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.158785269132736

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7298632714210354

> <JCHEM_POLAR_SURFACE_AREA>
660.1400000000004

> <JCHEM_REFRACTIVITY>
582.2801000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
59

> <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}-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)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

$$$$

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3D-SDF for #<Metabolite:0x000055c79c60d0d8>
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PDB for #<Metabolite:0x000055c79c60d0d8>
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     -19.401   7.232   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -21.711   5.898   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -21.711   0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -21.711  -4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -21.711 -10.106   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -21.711 -15.440   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -19.401 -19.442   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.471 -20.775   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.161 -16.774   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.781 -11.439   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.851 -10.106   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.161  -3.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -20.171   3.231   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -20.171  -2.104   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -20.171  -7.438   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -20.171 -12.773   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -17.861 -16.774   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -15.551 -20.775   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -13.241 -16.774   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.931 -12.773   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.931 -10.106   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.621  -6.105   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -19.401   4.565   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -19.401   1.897   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -19.401  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -19.401  -3.437   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -19.401  -6.105   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -19.401  -8.772   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -19.401 -11.439   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -19.401 -14.107   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -19.401 -16.774   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -17.091 -18.108   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -17.091 -20.775   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -14.781 -19.442   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -12.471 -18.108   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -12.471 -15.440   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -10.161 -14.107   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -12.471 -12.773   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -12.471 -10.106   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -10.161  -8.772   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -7.851  -7.438   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -7.851  -4.771   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -7.851  -2.104   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -6.311  -2.104   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -20.171   5.898   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -20.171   0.564   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -20.171  -4.771   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -20.171 -10.106   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -20.171 -15.440   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -17.861 -19.442   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -13.241 -19.442   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -10.931 -15.440   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -13.241 -11.439   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -8.621  -8.772   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -8.621  -3.437   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      -1.334   6.930   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  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM  106  N   UNK     0      -1.334   8.470   0.000  0.00  0.00           N+0
HETATM  107  N   UNK     0      12.003 -14.630   0.000  0.00  0.00           N+0
HETATM  108  N   UNK     0      14.670  -6.930   0.000  0.00  0.00           N+0
HETATM  109  N   UNK     0       6.668  -5.390   0.000  0.00  0.00           N+0
HETATM  110  N   UNK     0       9.336   2.310   0.000  0.00  0.00           N+0
HETATM  111  N   UNK     0       4.001   8.470   0.000  0.00  0.00           N+0
HETATM  112  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM  113  O   UNK     0      18.672 -12.320   0.000  0.00  0.00           O+0
HETATM  114  O   UNK     0       9.336 -11.550   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM  117  O   UNK     0       3.375   0.903   0.000  0.00  0.00           O+0
HETATM  118  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O-1
HETATM  119  O   UNK     0      13.337 -16.940   0.000  0.00  0.00           O-1
HETATM  120  O   UNK     0      16.004  -9.240   0.000  0.00  0.00           O+0
HETATM  121  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM  122  O   UNK     0      10.669  -0.000   0.000  0.00  0.00           O+0
HETATM  123  O   UNK     0       5.335  10.780   0.000  0.00  0.00           O+0
HETATM  124  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM  125  O   UNK     0      17.338 -14.630   0.000  0.00  0.00           O+0
HETATM  126  O   UNK     0      14.670 -16.170   0.000  0.00  0.00           O+0
HETATM  127  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM  128  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM  129  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM  130  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM  131  O   UNK     0      -2.461  -0.770   0.000  0.00  0.00           O+0
HETATM  132  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM  133  O   UNK     0      -3.437   2.874   0.000  0.00  0.00           O+0
HETATM  134  O   UNK     0      -1.897   0.206   0.000  0.00  0.00           O+0
HETATM  135  O   UNK     0      -5.541  -0.770   0.000  0.00  0.00           O+0
HETATM  136  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM  137  O   UNK     0      14.670 -11.550   0.000  0.00  0.00           O+0
HETATM  138  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM  139  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM  140  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM  141  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM  142  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM  143  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM  144  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM  145  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM  146  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM  147  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM  148  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM  149  P   UNK     0      -4.001  -0.770   0.000  0.00  0.00           P+0
HETATM  150  P   UNK     0      -2.667   1.540   0.000  0.00  0.00           P+0
HETATM  151  H   UNK     0     -17.861  -0.770   0.000  0.00  0.00           H+0
HETATM  152  H   UNK     0     -17.861  -6.105   0.000  0.00  0.00           H+0
HETATM  153  H   UNK     0     -17.861 -11.439   0.000  0.00  0.00           H+0
HETATM  154  H   UNK     0     -20.171 -18.108   0.000  0.00  0.00           H+0
HETATM  155  H   UNK     0     -17.861 -22.109   0.000  0.00  0.00           H+0
HETATM  156  H   UNK     0     -10.931 -18.108   0.000  0.00  0.00           H+0
HETATM  157  H   UNK     0      -8.621 -14.107   0.000  0.00  0.00           H+0
HETATM  158  H   UNK     0     -13.241  -8.772   0.000  0.00  0.00           H+0
HETATM  159  H   UNK     0      -6.311  -7.438   0.000  0.00  0.00           H+0
HETATM  160  H   UNK     0      -8.621  -0.770   0.000  0.00  0.00           H+0
HETATM  161  H   UNK     0      -2.667   7.700   0.000  0.00  0.00           H+0
HETATM  162  H   UNK     0      17.338 -13.090   0.000  0.00  0.00           H+0
HETATM  163  H   UNK     0      10.669 -10.780   0.000  0.00  0.00           H+0
HETATM  164  H   UNK     0      12.003  -3.850   0.000  0.00  0.00           H+0
HETATM  165  H   UNK     0       5.335  -1.540   0.000  0.00  0.00           H+0
HETATM  166  H   UNK     0       5.335   3.080   0.000  0.00  0.00           H+0
HETATM  167  H   UNK     0       0.000   7.700   0.000  0.00  0.00           H+0
HETATM  168  H   UNK     0      13.337 -15.400   0.000  0.00  0.00           H+0
HETATM  169  H   UNK     0      14.670  -8.470   0.000  0.00  0.00           H+0
HETATM  170  H   UNK     0       8.002  -6.160   0.000  0.00  0.00           H+0
HETATM  171  H   UNK     0       9.336   0.770   0.000  0.00  0.00           H+0
HETATM  172  H   UNK     0       5.335   7.700   0.000  0.00  0.00           H+0
HETATM  173  H   UNK     0       1.334   5.390   0.000  0.00  0.00           H+0
HETATM  174  H   UNK     0      16.004 -15.400   0.000  0.00  0.00           H+0
HETATM  175  H   UNK     0      14.670 -13.090   0.000  0.00  0.00           H+0
HETATM  176  H   UNK     0      13.337 -10.780   0.000  0.00  0.00           H+0
HETATM  177  H   UNK     0      10.669  -6.160   0.000  0.00  0.00           H+0
HETATM  178  H   UNK     0       8.002  -1.540   0.000  0.00  0.00           H+0
HETATM  179  H   UNK     0       6.668   5.390   0.000  0.00  0.00           H+0
HETATM  180  H   UNK     0      12.003  -8.470   0.000  0.00  0.00           H+0
HETATM  181  H   UNK     0       9.336  -3.850   0.000  0.00  0.00           H+0
HETATM  182  H   UNK     0       6.668   0.770   0.000  0.00  0.00           H+0
HETATM  183  H   UNK     0       4.001   5.390   0.000  0.00  0.00           H+0
HETATM  184  H   UNK     0      -1.334   5.390   0.000  0.00  0.00           H+0
HETATM  185  H   UNK     0      12.003 -13.090   0.000  0.00  0.00           H+0
HETATM  186  H   UNK     0      13.337  -6.160   0.000  0.00  0.00           H+0
HETATM  187  H   UNK     0       6.668  -3.850   0.000  0.00  0.00           H+0
HETATM  188  H   UNK     0       8.002   3.080   0.000  0.00  0.00           H+0
HETATM  189  H   UNK     0       2.667   7.700   0.000  0.00  0.00           H+0
HETATM  190  H   UNK     0       0.000   3.080   0.000  0.00  0.00           H+0
CONECT    1   58                                                            
CONECT    2   58                                                            
CONECT    3   59                                                            
CONECT    4   60                                                            
CONECT    5   61                                                            
CONECT    6   62                                                            
CONECT    7   63                                                            
CONECT    8   64                                                            
CONECT    9   65                                                            
CONECT   10   66                                                            
CONECT   11   67                                                            
CONECT   12   68                                                            
CONECT   13   69                                                            
CONECT   14   70                                                            
CONECT   15   71                                                            
CONECT   16   72                                                            
CONECT   17   73                                                            
CONECT   18   74                                                            
CONECT   19   75                                                            
CONECT   20   76                                                            
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   58                                                       
CONECT   32   21   59                                                       
CONECT   33   22   59  151                                                  
CONECT   34   22   60                                                       
CONECT   35   23   60  152                                                  
CONECT   36   23   61                                                       
CONECT   37   24   61  153                                                  
CONECT   38   24   62                                                       
CONECT   39   25   62  154                                                  
CONECT   40   25   63                                                       
CONECT   41   26   63  155                                                  
CONECT   42   26   64                                                       
CONECT   43   27   64  156                                                  
CONECT   44   27   65                                                       
CONECT   45   28   65  157                                                  
CONECT   46   28   66                                                       
CONECT   47   29   66  158                                                  
CONECT   48   29   67                                                       
CONECT   49   30   67  159                                                  
CONECT   50   30   68                                                       
CONECT   51   52   68  160                                                  
CONECT   52   51  135                                                       
CONECT   53   77  113                                                       
CONECT   54   78  114                                                       
CONECT   55   79  115                                                       
CONECT   56   80  116                                                       
CONECT   57   81  117                                                       
CONECT   58    1    2   31                                                  
CONECT   59    3   32   33                                                  
CONECT   60    4   34   35                                                  
CONECT   61    5   36   37                                                  
CONECT   62    6   38   39                                                  
CONECT   63    7   40   41                                                  
CONECT   64    8   42   43                                                  
CONECT   65    9   44   45                                                  
CONECT   66   10   46   47                                                  
CONECT   67   11   48   49                                                  
CONECT   68   12   50   51                                                  
CONECT   69   13   82  136  161                                             
CONECT   70   14  106  118                                                  
CONECT   71   15  107  119                                                  
CONECT   72   16  108  120                                                  
CONECT   73   17  109  121                                                  
CONECT   74   18  110  122                                                  
CONECT   75   19  111  123                                                  
CONECT   76   20  112  124                                                  
CONECT   77   53   89  137  162                                             
CONECT   78   54   95  138  163                                             
CONECT   79   55   96  139  164                                             
CONECT   80   56   97  140  165                                             
CONECT   81   57   98  141  166                                             
CONECT   82   69   99  106  167                                             
CONECT   83   90  100  107  168                                             
CONECT   84   91  101  108  169                                             
CONECT   85   92  102  109  170                                             
CONECT   86   93  103  110  171                                             
CONECT   87   94  104  111  172                                             
CONECT   88   99  105  112  173                                             
CONECT   89   77   90  125  174                                             
CONECT   90   83   89  126  175                                             
CONECT   91   84   95  127  176                                             
CONECT   92   85   96  128  177                                             
CONECT   93   86   97  129  178                                             
CONECT   94   87   98  130  179                                             
CONECT   95   78   91  142  180                                             
CONECT   96   79   92  143  181                                             
CONECT   97   80   93  144  182                                             
CONECT   98   81   94  145  183                                             
CONECT   99   82   88  146  184                                             
CONECT  100   83  137  142  185                                             
CONECT  101   84  138  143  186                                             
CONECT  102   85  139  144  187                                             
CONECT  103   86  140  145  188                                             
CONECT  104   87  141  146  189                                             
CONECT  105   88  136  147  190                                             
CONECT  106   70   82                                                       
CONECT  107   71   83                                                       
CONECT  108   72   84                                                       
CONECT  109   73   85                                                       
CONECT  110   74   86                                                       
CONECT  111   75   87                                                       
CONECT  112   76   88                                                       
CONECT  113   53                                                            
CONECT  114   54                                                            
CONECT  115   55                                                            
CONECT  116   56                                                            
CONECT  117   57                                                            
CONECT  118   70                                                            
CONECT  119   71                                                            
CONECT  120   72                                                            
CONECT  121   73                                                            
CONECT  122   74                                                            
CONECT  123   75                                                            
CONECT  124   76                                                            
CONECT  125   89                                                            
CONECT  126   90                                                            
CONECT  127   91                                                            
CONECT  128   92                                                            
CONECT  129   93                                                            
CONECT  130   94                                                            
CONECT  131  149                                                            
CONECT  132  149                                                            
CONECT  133  150                                                            
CONECT  134  150                                                            
CONECT  135   52  149                                                       
CONECT  136   69  105                                                       
CONECT  137   77  100                                                       
CONECT  138   78  101                                                       
CONECT  139   79  102                                                       
CONECT  140   80  103                                                       
CONECT  141   81  104                                                       
CONECT  142   95  100                                                       
CONECT  143   96  101                                                       
CONECT  144   97  102                                                       
CONECT  145   98  103                                                       
CONECT  146   99  104                                                       
CONECT  147  105  150                                                       
CONECT  148  149  150                                                       
CONECT  149  131  132  135  148                                             
CONECT  150  133  134  147  148                                             
CONECT  151   33                                                            
CONECT  152   35                                                            
CONECT  153   37                                                            
CONECT  154   39                                                            
CONECT  155   41                                                            
CONECT  156   43                                                            
CONECT  157   45                                                            
CONECT  158   47                                                            
CONECT  159   49                                                            
CONECT  160   51                                                            
CONECT  161   69                                                            
CONECT  162   77                                                            
CONECT  163   78                                                            
CONECT  164   79                                                            
CONECT  165   80                                                            
CONECT  166   81                                                            
CONECT  167   82                                                            
CONECT  168   83                                                            
CONECT  169   84                                                            
CONECT  170   85                                                            
CONECT  171   86                                                            
CONECT  172   87                                                            
CONECT  173   88                                                            
CONECT  174   89                                                            
CONECT  175   90                                                            
CONECT  176   91                                                            
CONECT  177   92                                                            
CONECT  178   93                                                            
CONECT  179   94                                                            
CONECT  180   95                                                            
CONECT  181   96                                                            
CONECT  182   97                                                            
CONECT  183   98                                                            
CONECT  184   99                                                            
CONECT  185  100                                                            
CONECT  186  101                                                            
CONECT  187  102                                                            
CONECT  188  103                                                            
CONECT  189  104                                                            
CONECT  190  105                                                            
MASTER        0    0    0    0    0    0    0    0  190    0  390    0
END

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3D PDB for #<Metabolite:0x000055c79c60d0d8>
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SMILES for #<Metabolite:0x000055c79c60d0d8>
[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@@]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:0x000055c79c60d0d8>
InChI=1S/C105H173N7O36P2/c1-58(2)31-21-32-59(3)33-22-34-60(4)35-23-36-61(5)37-24-38-62(6)39-25-40-63(7)41-26-42-64(8)43-27-44-65(9)45-28-46-66(10)47-29-48-67(11)49-30-50-68(12)51-52-135-149(131,132)148-150(133,134)147-105-88(112-76(20)124)99(82(69(13)136-105)106-70(14)118)146-104-87(111-75(19)123)94(130)98(81(57-117)141-104)145-103-86(110-74(18)122)93(129)97(80(56-116)140-103)144-102-85(109-73(17)121)92(128)96(79(55-115)139-102)143-101-84(108-72(16)120)91(127)95(78(54-114)138-101)142-100-83(107-71(15)119)90(126)89(125)77(53-113)137-100/h31,33,35,37,39,41,43,45,47,49,51,69,77-105,113-117,125-130H,21-30,32,34,36,38,40,42,44,46,48,50,52-57H2,1-20H3,(H,106,118)(H,107,119)(H,108,120)(H,109,121)(H,110,122)(H,111,123)(H,112,124)(H,131,132)(H,133,134)/p-2/b59-33+,60-35+,61-37+,62-39-,63-41-,64-43-,65-45-,66-47-,67-49-,68-51-/t69-,77-,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-/m1/s1
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Synonyms
ValueSource
[alpha-D-GalNAc-(1->4)]4-alpha-D-galnac-(1->3)-alpha-D-dinacbac-tri-trans,hepta-cis-undecaprenyl diphosphateChEBI
[alpha-D-GalNAc-(1->4)]4-alpha-D-galnac-(1->3)-alpha-D-dinacbac-tritrans,heptacis-undecaprenyl diphosphateChEBI
[N-Acetyl-alpha-D-galactosaminyl-(1->4)]4-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)-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)-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)]4-a-D-galnac-(1->3)-a-D-dinacbac-tri-trans,hepta-cis-undecaprenyl diphosphateGenerator
[a-D-GalNAc-(1->4)]4-a-D-galnac-(1->3)-a-D-dinacbac-tri-trans,hepta-cis-undecaprenyl diphosphoric acidGenerator
[alpha-D-GalNAc-(1->4)]4-alpha-D-galnac-(1->3)-alpha-D-dinacbac-tri-trans,hepta-cis-undecaprenyl diphosphoric acidGenerator
[Α-D-galnac-(1->4)]4-α-D-galnac-(1->3)-α-D-dinacbac-tri-trans,hepta-cis-undecaprenyl diphosphateGenerator
[Α-D-galnac-(1->4)]4-α-D-galnac-(1->3)-α-D-dinacbac-tri-trans,hepta-cis-undecaprenyl diphosphoric acidGenerator
[a-D-GalNAc-(1->4)]4-a-D-galnac-(1->3)-a-D-dinacbac-tritrans,heptacis-undecaprenyl diphosphateGenerator
[a-D-GalNAc-(1->4)]4-a-D-galnac-(1->3)-a-D-dinacbac-tritrans,heptacis-undecaprenyl diphosphoric acidGenerator
[alpha-D-GalNAc-(1->4)]4-alpha-D-galnac-(1->3)-alpha-D-dinacbac-tritrans,heptacis-undecaprenyl diphosphoric acidGenerator
[Α-D-galnac-(1->4)]4-α-D-galnac-(1->3)-α-D-dinacbac-tritrans,heptacis-undecaprenyl diphosphateGenerator
[Α-D-galnac-(1->4)]4-α-D-galnac-(1->3)-α-D-dinacbac-tritrans,heptacis-undecaprenyl diphosphoric acidGenerator
[N-Acetyl-a-D-galactosaminyl-(1->4)]4-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)]4-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)]4-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)]4-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)]4-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)-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)-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)-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)-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)-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)-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)-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)-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)-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)-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)]4-N-acetyl-a-D-galactosaminyl-(1->3)-N,n'-diacetyl-a-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphateGenerator
[N-Acetyl-a-D-galactosaminyl-(1->4)]4-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)]4-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)]4-N-acetyl-α-D-galactosaminyl-(1->3)-N,n'-diacetyl-α-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphateGenerator
[N-Acetyl-α-D-galactosaminyl-(1->4)]4-N-acetyl-α-D-galactosaminyl-(1->3)-N,n'-diacetyl-α-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphoric acidGenerator
Molecular FormulaC105H171N7O36P2
Average Mass2169.485
Monoisotopic Mass2168.12514601
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}-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)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}-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)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@@]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/C105H173N7O36P2/c1-58(2)31-21-32-59(3)33-22-34-60(4)35-23-36-61(5)37-24-38-62(6)39-25-40-63(7)41-26-42-64(8)43-27-44-65(9)45-28-46-66(10)47-29-48-67(11)49-30-50-68(12)51-52-135-149(131,132)148-150(133,134)147-105-88(112-76(20)124)99(82(69(13)136-105)106-70(14)118)146-104-87(111-75(19)123)94(130)98(81(57-117)141-104)145-103-86(110-74(18)122)93(129)97(80(56-116)140-103)144-102-85(109-73(17)121)92(128)96(79(55-115)139-102)143-101-84(108-72(16)120)91(127)95(78(54-114)138-101)142-100-83(107-71(15)119)90(126)89(125)77(53-113)137-100/h31,33,35,37,39,41,43,45,47,49,51,69,77-105,113-117,125-130H,21-30,32,34,36,38,40,42,44,46,48,50,52-57H2,1-20H3,(H,106,118)(H,107,119)(H,108,120)(H,109,121)(H,110,122)(H,111,123)(H,112,124)(H,131,132)(H,133,134)/p-2/b59-33+,60-35+,61-37+,62-39-,63-41-,64-43-,65-45-,66-47-,67-49-,68-51-/t69-,77-,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-/m1/s1
InChI KeyYGYQMWIRLGPSQQ-MVDZMULYSA-L