MiMeDB: Showing metabocard for alpha-D-Man-(1->4)-alpha-L-Rha-(1->3)-alpha-D-Gal-di-trans,octa-cis-undecaprenyl diphosphate (MMDBc0055709)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:02:55 UTC

Update Date

2022-08-12 20:09:27 UTC

Metabolite ID

MMDBc0055709

Metabolite Identification

Common Name

alpha-D-Man-(1->4)-alpha-L-Rha-(1->3)-alpha-D-Gal-di-trans,octa-cis-undecaprenyl diphosphate

Description

Based on a literature review very few articles have been published on CHEBI:157670.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222022D          

121123  0  0  1  0            999 V2000
   10.0026   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2894   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2894   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.8579   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 70118  1  6  0  0  0
 71119  1  6  0  0  0
 72120  1  6  0  0  0
 73121  1  1  0  0  0
M  CHG  2  83  -1  85  -1
M  END


  Mrv1652306172222022D          

121123  0  0  1  0            999 V2000
   10.0026   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8605  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4315  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  83  -1  85  -1
M  END
> <DATABASE_ID>
MMDBc0055709

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C73H122O21P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-87-95(83,84)94-96(85,86)93-73-68(82)70(63(77)61(47-75)90-73)92-71-67(81)65(79)69(59(13)88-71)91-72-66(80)64(78)62(76)60(46-74)89-72/h24,26,28,30,32,34,36,38,40,42,44,59-82H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,83,84)(H,85,86)/p-2/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t59-,60+,61+,62+,63-,64-,65-,66-,67+,68+,69-,70-,71-,72+,73+/m0/s1

> <INCHI_KEY>
PWFHKWYTYWTQSK-VQWRVLIDSA-L

> <FORMULA>
C73H120O21P2

> <MOLECULAR_WEIGHT>
1395.691

> <EXACT_MASS>
1394.78083204

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
216

> <JCHEM_AVERAGE_POLARIZABILITY>
155.5207523085681

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl {[(2R,3R,4S,5S,6R)-4-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl phosphono]oxy}phosphonate

> <JCHEM_LOGP>
12.363684509333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1691540016393978

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.728276183950717

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6552772535406497

> <JCHEM_POLAR_SURFACE_AREA>
336.16999999999996

> <JCHEM_REFRACTIVITY>
380.3351999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl [(2R,3R,4S,5S,6R)-4-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl phosphono]oxyphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0      18.672  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.339  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.006  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.674  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      29.341 -13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.341 -18.480   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.341 -23.100   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.006 -27.720   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.340 -20.790   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.005 -25.410   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.006  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.674 -12.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.674 -16.940   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.674 -21.560   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      26.674 -26.180   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.673 -23.870   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.339 -21.560   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.672 -21.560   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.670 -19.250   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.673  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.006  -9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.340 -11.550   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.674 -13.860   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      28.007 -16.170   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      28.007 -20.790   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      26.674 -23.100   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      28.007 -25.410   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      25.340 -25.410   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.673 -25.410   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.006 -23.100   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.673 -20.790   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      21.339 -23.100   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.672 -23.100   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.338 -20.790   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.004 -18.480   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      22.673  -5.390   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      25.340 -10.010   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      28.007 -14.630   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      28.007 -19.250   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      28.007 -23.870   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      24.006 -26.180   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      24.006 -21.560   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      20.005 -23.870   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      10.876 -14.630   0.000  0.00  0.00           O-1
HETATM   84  O   UNK     0       7.796 -14.630   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0       8.772 -10.986   0.000  0.00  0.00           O-1
HETATM   86  O   UNK     0       7.232 -13.654   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0       9.336 -16.170   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0       9.336 -13.090   0.000  0.00  0.00           O+0
HETATM   95  P   UNK     0       9.336 -14.630   0.000  0.00  0.00           P+0
HETATM   96  P   UNK     0       8.002 -12.320   0.000  0.00  0.00           P+0
HETATM   97  H   UNK     0      21.339  -7.700   0.000  0.00  0.00           H+0
HETATM   98  H   UNK     0      24.006 -12.320   0.000  0.00  0.00           H+0
HETATM   99  H   UNK     0      29.341 -16.940   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0      29.341 -21.560   0.000  0.00  0.00           H+0
HETATM  101  H   UNK     0      29.341 -26.180   0.000  0.00  0.00           H+0
HETATM  102  H   UNK     0      21.339 -26.180   0.000  0.00  0.00           H+0
HETATM  103  H   UNK     0      22.673 -19.250   0.000  0.00  0.00           H+0
HETATM  104  H   UNK     0      17.338 -23.870   0.000  0.00  0.00           H+0
HETATM  105  H   UNK     0      16.004 -16.940   0.000  0.00  0.00           H+0
HETATM  106  H   UNK     0       9.336 -19.250   0.000  0.00  0.00           H+0
HETATM  107  H   UNK     0       5.335  -1.540   0.000  0.00  0.00           H+0
HETATM  108  H   UNK     0      -1.334   0.770   0.000  0.00  0.00           H+0
HETATM  109  H   UNK     0       8.002  -6.160   0.000  0.00  0.00           H+0
HETATM  110  H   UNK     0       0.000   3.080   0.000  0.00  0.00           H+0
HETATM  111  H   UNK     0       5.335  -6.160   0.000  0.00  0.00           H+0
HETATM  112  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
HETATM  113  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
HETATM  114  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM  115  H   UNK     0       1.334  -3.850   0.000  0.00  0.00           H+0
HETATM  116  H   UNK     0       4.001  -8.470   0.000  0.00  0.00           H+0
HETATM  117  H   UNK     0       4.001  -3.850   0.000  0.00  0.00           H+0
HETATM  118  H   UNK     0       6.668  -8.470   0.000  0.00  0.00           H+0
HETATM  119  H   UNK     0       2.667  -6.160   0.000  0.00  0.00           H+0
HETATM  120  H   UNK     0       4.001   0.770   0.000  0.00  0.00           H+0
HETATM  121  H   UNK     0       5.335 -10.780   0.000  0.00  0.00           H+0
CONECT    1   48                                                            
CONECT    2   48                                                            
CONECT    3   49                                                            
CONECT    4   50                                                            
CONECT    5   51                                                            
CONECT    6   52                                                            
CONECT    7   53                                                            
CONECT    8   54                                                            
CONECT    9   55                                                            
CONECT   10   56                                                            
CONECT   11   57                                                            
CONECT   12   58                                                            
CONECT   13   59                                                            
CONECT   14   24   25                                                       
CONECT   15   26   27                                                       
CONECT   16   28   29                                                       
CONECT   17   30   31                                                       
CONECT   18   32   33                                                       
CONECT   19   34   35                                                       
CONECT   20   36   37                                                       
CONECT   21   38   39                                                       
CONECT   22   40   41                                                       
CONECT   23   42   43                                                       
CONECT   24   14   48                                                       
CONECT   25   14   49                                                       
CONECT   26   15   49   97                                                  
CONECT   27   15   50                                                       
CONECT   28   16   50   98                                                  
CONECT   29   16   51                                                       
CONECT   30   17   51   99                                                  
CONECT   31   17   52                                                       
CONECT   32   18   52  100                                                  
CONECT   33   18   53                                                       
CONECT   34   19   53  101                                                  
CONECT   35   19   54                                                       
CONECT   36   20   54  102                                                  
CONECT   37   20   55                                                       
CONECT   38   21   55  103                                                  
CONECT   39   21   56                                                       
CONECT   40   22   56  104                                                  
CONECT   41   22   57                                                       
CONECT   42   23   57  105                                                  
CONECT   43   23   58                                                       
CONECT   44   45   58  106                                                  
CONECT   45   44   87                                                       
CONECT   46   60   74                                                       
CONECT   47   61   75                                                       
CONECT   48    1    2   24                                                  
CONECT   49    3   25   26                                                  
CONECT   50    4   27   28                                                  
CONECT   51    5   29   30                                                  
CONECT   52    6   31   32                                                  
CONECT   53    7   33   34                                                  
CONECT   54    8   35   36                                                  
CONECT   55    9   37   38                                                  
CONECT   56   10   39   40                                                  
CONECT   57   11   41   42                                                  
CONECT   58   12   43   44                                                  
CONECT   59   13   69   88  107                                             
CONECT   60   46   62   89  108                                             
CONECT   61   47   63   90  109                                             
CONECT   62   60   64   76  110                                             
CONECT   63   61   70   77  111                                             
CONECT   64   62   66   78  112                                             
CONECT   65   67   69   79  113                                             
CONECT   66   64   72   80  114                                             
CONECT   67   65   71   81  115                                             
CONECT   68   70   73   82  116                                             
CONECT   69   59   65   91  117                                             
CONECT   70   63   68   92  118                                             
CONECT   71   67   88   92  119                                             
CONECT   72   66   89   91  120                                             
CONECT   73   68   90   93  121                                             
CONECT   74   46                                                            
CONECT   75   47                                                            
CONECT   76   62                                                            
CONECT   77   63                                                            
CONECT   78   64                                                            
CONECT   79   65                                                            
CONECT   80   66                                                            
CONECT   81   67                                                            
CONECT   82   68                                                            
CONECT   83   95                                                            
CONECT   84   95                                                            
CONECT   85   96                                                            
CONECT   86   96                                                            
CONECT   87   45   95                                                       
CONECT   88   59   71                                                       
CONECT   89   60   72                                                       
CONECT   90   61   73                                                       
CONECT   91   69   72                                                       
CONECT   92   70   71                                                       
CONECT   93   73   96                                                       
CONECT   94   95   96                                                       
CONECT   95   83   84   87   94                                             
CONECT   96   85   86   93   94                                             
CONECT   97   26                                                            
CONECT   98   28                                                            
CONECT   99   30                                                            
CONECT  100   32                                                            
CONECT  101   34                                                            
CONECT  102   36                                                            
CONECT  103   38                                                            
CONECT  104   40                                                            
CONECT  105   42                                                            
CONECT  106   44                                                            
CONECT  107   59                                                            
CONECT  108   60                                                            
CONECT  109   61                                                            
CONECT  110   62                                                            
CONECT  111   63                                                            
CONECT  112   64                                                            
CONECT  113   65                                                            
CONECT  114   66                                                            
CONECT  115   67                                                            
CONECT  116   68                                                            
CONECT  117   69                                                            
CONECT  118   70                                                            
CONECT  119   71                                                            
CONECT  120   72                                                            
CONECT  121   73                                                            
MASTER        0    0    0    0    0    0    0    0  121    0  246    0
END

Synonyms

Not Available

Molecular Formula

C₇₃H₁₂₀O₂₁P₂

Average Mass

1395.691

Monoisotopic Mass

1394.78083204

IUPAC Name

(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl {[(2R,3R,4S,5S,6R)-4-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl phosphono]oxy}phosphonate

Traditional Name

(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl [(2R,3R,4S,5S,6R)-4-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl phosphono]oxyphosphonate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C73H122O21P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-87-95(83,84)94-96(85,86)93-73-68(82)70(63(77)61(47-75)90-73)92-71-67(81)65(79)69(59(13)88-71)91-72-66(80)64(78)62(76)60(46-74)89-72/h24,26,28,30,32,34,36,38,40,42,44,59-82H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,83,84)(H,85,86)/p-2/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t59-,60+,61+,62+,63-,64-,65-,66-,67+,68+,69-,70-,71-,72+,73+/m0/s1

InChI Key

PWFHKWYTYWTQSK-VQWRVLIDSA-L

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	12.36	ChemAxon
pKa (Strongest Acidic)	1.73	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	336.17 Å²	ChemAxon
Rotatable Bond Count	43	ChemAxon
Refractivity	380.34 m³·mol⁻¹	ChemAxon
Polarizability	155.52 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

154824268

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

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

Showing metabocard for alpha-D-Man-(1->4)-alpha-L-Rha-(1->3)-alpha-D-Gal-di-trans,octa-cis-undecaprenyl diphosphate (MMDBc0055709)

MOL for #<Metabolite:0x00007fed1510f270>

3D MOL for #<Metabolite:0x00007fed1510f270>

3D SDF for #<Metabolite:0x00007fed1510f270>

3D-SDF for #<Metabolite:0x00007fed1510f270>

PDB for #<Metabolite:0x00007fed1510f270>

3D PDB for #<Metabolite:0x00007fed1510f270>

SMILES for #<Metabolite:0x00007fed1510f270>

INCHI for #<Metabolite:0x00007fed1510f270>

Structure for #<Metabolite:0x00007fed1510f270>

3D Structure for #<Metabolite:0x00007fed1510f270>