MiMeDB: Showing metabocard for alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA (MMDBc0055716)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:03:11 UTC

Update Date

2022-08-12 20:09:27 UTC

Metabolite ID

MMDBc0055716

Metabolite Identification

Common Name

alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA

Description

alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA(7-), also known as α-kdo-(2->8)-α-kdo-(2->4)-α-kdo-(2->6)-lipid iva, belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group. Based on a literature review very few articles have been published on alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA(7-).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222032D          

166170  0  0  1  0            999 V2000
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   14.2894  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.1499  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7184   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.4341   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 84164  1  6  0  0  0
 85165  1  6  0  0  0
 86166  1  6  0  0  0
M  CHG  7 106  -1 107  -1 115  -1 117  -1 119  -1 120  -1 121  -1
M  END


  Mrv1652306172222032D          

166170  0  0  1  0            999 V2000
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135 91  1  0  0  0  0
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139120  1  0  0  0  0
139121  1  0  0  0  0
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139137  1  0  0  0  0
140123  1  0  0  0  0
140124  1  0  0  0  0
140125  2  0  0  0  0
140138  1  0  0  0  0
 57141  1  6  0  0  0
 58142  1  1  0  0  0
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 60144  1  1  0  0  0
 61145  1  1  0  0  0
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 67151  1  1  0  0  0
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 73153  1  6  0  0  0
 74154  1  1  0  0  0
 75155  1  1  0  0  0
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 77157  1  6  0  0  0
 78158  1  6  0  0  0
 79159  1  1  0  0  0
 80160  1  6  0  0  0
 81161  1  6  0  0  0
 82162  1  1  0  0  0
 83163  1  1  0  0  0
 84164  1  6  0  0  0
 85165  1  6  0  0  0
 86166  1  6  0  0  0
M  CHG  7 106  -1 107  -1 115  -1 117  -1 119  -1 120  -1 121  -1
M  END
> <DATABASE_ID>
MMDBc0055716

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](O)(CCCCCCCCCCC)CC(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO[C@]2([H])O[C@]([H])(CO[C@@]3(C[C@@]([H])(O[C@@]4(C[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O4)[C@]([H])(O)CO[C@@]4(C[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O4)[C@]([H])(O)CO)C([O-])=O)C([O-])=O)[C@@]([H])(O)[C@]([H])(O3)[C@]([H])(O)CO)C([O-])=O)[C@@]([H])(OP([O-])([O-])=O)[C@]([H])(OC(=O)C[C@]([H])(O)CCCCCCCCCCC)[C@@]2([H])N=C([O-])C[C@]([H])(O)CCCCCCCCCCC)O[C@]([H])(OP(O)(O)=O)[C@]1([H])N=C([O-])C[C@]([H])(O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C92H166N2O44P2/c1-5-9-13-17-21-25-29-33-37-41-57(97)45-69(106)93-73-83(131-71(108)47-59(99)43-39-35-31-27-23-19-15-11-7-3)78(113)67(129-86(73)138-140(123,124)125)55-126-85-74(94-70(107)46-58(98)42-38-34-30-26-22-18-14-10-6-2)84(132-72(109)48-60(100)44-40-36-32-28-24-20-16-12-8-4)82(137-139(120,121)122)68(130-85)56-128-91(88(116)117)51-66(77(112)80(135-91)64(104)53-96)133-92(89(118)119)50-62(102)76(111)81(136-92)65(105)54-127-90(87(114)115)49-61(101)75(110)79(134-90)63(103)52-95/h57-68,73-86,95-105,110-113H,5-56H2,1-4H3,(H,93,106)(H,94,107)(H,114,115)(H,116,117)(H,118,119)(H2,120,121,122)(H2,123,124,125)/p-7/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,90-,91-,92-/m1/s1

> <INCHI_KEY>
CYXUODONHIAJMC-SGONGESZSA-G

> <FORMULA>
C92H159N2O44P2

> <MOLECULAR_WEIGHT>
2059.205

> <EXACT_MASS>
2057.977935463

> <JCHEM_ACCEPTOR_COUNT>
42

> <JCHEM_ATOM_COUNT>
299

> <JCHEM_AVERAGE_POLARIZABILITY>
216.59125258080206

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
-7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R,5R,6R)-2-[(2R)-2-[(2R,3R,4R,6R)-6-carboxy-6-{[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-{[(2R,3S,4R,5R,6R)-5-{[(3R)-3-hydroxy-1-oxidotetradecylidene]amino}-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-{[(3R)-3-hydroxy-1-oxidotetradecylidene]amino}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-3-(phosphonooxy)oxan-2-yl]methoxy}oxan-4-yl]oxy}-3,4-dihydroxyoxan-2-yl]-2-hydroxyethoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate

> <JCHEM_LOGP>
9.983210707999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-7

> <JCHEM_PKA>
1.1760310484230043

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5421538312842067

> <JCHEM_POLAR_SURFACE_AREA>
769.5300000000002

> <JCHEM_REFRACTIVITY>
539.6360999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
77

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,5R,6R)-2-[(2R)-2-[(2R,3R,4R,6R)-6-carboxy-6-{[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-{[(2R,3S,4R,5R,6R)-5-{[(3R)-3-hydroxy-1-oxidotetradecylidene]amino}-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-{[(3R)-3-hydroxy-1-oxidotetradecylidene]amino}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-3-(phosphonooxy)oxan-2-yl]methoxy}oxan-4-yl]oxy}-3,4-dihydroxyoxan-2-yl]-2-hydroxyethoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate

> <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      32.008 -26.180   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.674 -20.020   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      52.013 -26.950   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      33.342 -26.950   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.007 -19.250   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      50.680 -26.180   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      34.676 -26.180   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.007 -17.710   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      50.680 -24.640   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.676 -24.640   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.341 -16.940   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      49.346 -23.870   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.339  -1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      36.009 -23.870   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.341 -15.400   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      49.346 -22.330   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.673  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      36.009 -22.330   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      30.675 -14.630   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      48.012 -21.560   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      24.006  -1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      37.343 -21.560   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.675 -13.090   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      48.012 -20.020   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.340  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      37.343 -20.020   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      32.008 -12.320   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      46.679 -19.250   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      26.674  -1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      36.009 -19.250   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      32.008 -10.780   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      46.679 -17.710   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      28.007  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      36.009 -17.710   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      33.342 -10.010   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      45.345 -16.940   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      29.341  -1.540   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      37.343 -16.940   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      33.342  -8.470   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      45.345 -15.400   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      30.675  -0.770   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      38.677 -14.630   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      34.676  -6.160   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      44.011 -13.090   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      33.342  -0.770   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      52.984  -6.559   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      50.541   1.322   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      45.001   0.410   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      57.470  -3.287   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      48.098  -4.199   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      49.951  -4.199   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      40.010  -6.160   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      41.344  -0.770   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      37.343 -15.400   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      34.676  -7.700   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      44.011 -14.630   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      32.008  -1.540   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      54.501  -6.826   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      51.531   0.142   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      55.954  -3.019   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      46.581  -3.932   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      48.961  -3.019   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      46.518   0.142   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      40.010  -7.700   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      40.010  -1.540   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      38.677 -13.090   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      36.009  -5.390   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      42.678 -12.320   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      34.676  -1.540   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      40.010 -10.780   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      37.343  -3.080   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      55.490  -5.646   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      51.004  -1.305   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      47.045  -1.305   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      41.344  -8.470   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      54.964  -4.199   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      46.055  -2.485   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      49.488  -1.572   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      38.677  -0.770   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      41.344 -10.010   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      37.343  -1.540   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      38.677  -3.850   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      38.677 -10.010   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      51.124  -5.881   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      43.022   0.410   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      49.024   2.595   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      52.457  -5.111   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      44.011  -0.770   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      49.024   1.055   0.000  0.00  0.00           C+0
HETATM   93  N   UNK     0      40.010 -12.320   0.000  0.00  0.00           N+0
HETATM   94  N   UNK     0      36.009  -3.850   0.000  0.00  0.00           N+0
HETATM   95  O   UNK     0      57.997  -4.734   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0      48.625  -5.646   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0      36.009 -14.630   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0      36.009  -8.470   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0      42.678 -15.400   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0      32.008  -3.080   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0      55.027  -8.273   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0      53.048   0.410   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0      55.427  -1.572   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0      45.592  -5.111   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0      47.444  -3.287   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0      36.881 -11.858   0.000  0.00  0.00           O-1
HETATM  107  O   UNK     0      37.343  -6.160   0.000  0.00  0.00           O-1
HETATM  108  O   UNK     0      41.344 -13.090   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0      34.676  -3.080   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0      57.007  -5.914   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0      51.994  -2.485   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0      48.561  -1.572   0.000  0.00  0.00           O+0
HETATM  113  O   UNK     0      42.678  -7.700   0.000  0.00  0.00           O+0
HETATM  114  O   UNK     0      49.790  -5.111   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0      51.124  -7.421   0.000  0.00  0.00           O-1
HETATM  116  O   UNK     0      43.548   1.857   0.000  0.00  0.00           O+0
HETATM  117  O   UNK     0      41.505   0.142   0.000  0.00  0.00           O-1
HETATM  118  O   UNK     0      50.358   3.365   0.000  0.00  0.00           O+0
HETATM  119  O   UNK     0      47.691   3.365   0.000  0.00  0.00           O-1
HETATM  120  O   UNK     0      40.780   0.206   0.000  0.00  0.00           O-1
HETATM  121  O   UNK     0      39.240   2.874   0.000  0.00  0.00           O-1
HETATM  122  O   UNK     0      41.344   2.310   0.000  0.00  0.00           O+0
HETATM  123  O   UNK     0      38.883 -12.320   0.000  0.00  0.00           O+0
HETATM  124  O   UNK     0      35.803 -12.320   0.000  0.00  0.00           O+0
HETATM  125  O   UNK     0      37.343 -13.860   0.000  0.00  0.00           O+0
HETATM  126  O   UNK     0      38.677  -5.390   0.000  0.00  0.00           O+0
HETATM  127  O   UNK     0      51.467  -3.932   0.000  0.00  0.00           O+0
HETATM  128  O   UNK     0      42.678  -1.540   0.000  0.00  0.00           O+0
HETATM  129  O   UNK     0      38.677  -8.470   0.000  0.00  0.00           O+0
HETATM  130  O   UNK     0      40.010  -3.080   0.000  0.00  0.00           O+0
HETATM  131  O   UNK     0      42.678 -10.780   0.000  0.00  0.00           O+0
HETATM  132  O   UNK     0      36.009  -0.770   0.000  0.00  0.00           O+0
HETATM  133  O   UNK     0      47.508   1.322   0.000  0.00  0.00           O+0
HETATM  134  O   UNK     0      53.447  -3.932   0.000  0.00  0.00           O+0
HETATM  135  O   UNK     0      44.538  -2.217   0.000  0.00  0.00           O+0
HETATM  136  O   UNK     0      48.498  -0.393   0.000  0.00  0.00           O+0
HETATM  137  O   UNK     0      38.677   0.770   0.000  0.00  0.00           O+0
HETATM  138  O   UNK     0      37.343 -10.780   0.000  0.00  0.00           O+0
HETATM  139  P   UNK     0      40.010   1.540   0.000  0.00  0.00           P+0
HETATM  140  P   UNK     0      37.343 -12.320   0.000  0.00  0.00           P+0
HETATM  141  H   UNK     0      38.677 -16.170   0.000  0.00  0.00           H+0
HETATM  142  H   UNK     0      33.342  -6.930   0.000  0.00  0.00           H+0
HETATM  143  H   UNK     0      45.345 -13.860   0.000  0.00  0.00           H+0
HETATM  144  H   UNK     0      32.008   0.000   0.000  0.00  0.00           H+0
HETATM  145  H   UNK     0      56.017  -7.093   0.000  0.00  0.00           H+0
HETATM  146  H   UNK     0      52.521  -1.037   0.000  0.00  0.00           H+0
HETATM  147  H   UNK     0      56.480  -4.467   0.000  0.00  0.00           H+0
HETATM  148  H   UNK     0      45.065  -3.664   0.000  0.00  0.00           H+0
HETATM  149  H   UNK     0      50.477  -2.752   0.000  0.00  0.00           H+0
HETATM  150  H   UNK     0      48.035  -0.125   0.000  0.00  0.00           H+0
HETATM  151  H   UNK     0      41.344  -6.930   0.000  0.00  0.00           H+0
HETATM  152  H   UNK     0      40.010   0.000   0.000  0.00  0.00           H+0
HETATM  153  H   UNK     0      41.344 -11.550   0.000  0.00  0.00           H+0
HETATM  154  H   UNK     0      36.009  -2.310   0.000  0.00  0.00           H+0
HETATM  155  H   UNK     0      53.974  -5.379   0.000  0.00  0.00           H+0
HETATM  156  H   UNK     0      50.014  -0.125   0.000  0.00  0.00           H+0
HETATM  157  H   UNK     0      47.571  -2.752   0.000  0.00  0.00           H+0
HETATM  158  H   UNK     0      42.678  -9.240   0.000  0.00  0.00           H+0
HETATM  159  H   UNK     0      54.437  -2.752   0.000  0.00  0.00           H+0
HETATM  160  H   UNK     0      45.528  -1.037   0.000  0.00  0.00           H+0
HETATM  161  H   UNK     0      48.226  -2.456   0.000  0.00  0.00           H+0
HETATM  162  H   UNK     0      37.343   0.000   0.000  0.00  0.00           H+0
HETATM  163  H   UNK     0      40.010  -9.240   0.000  0.00  0.00           H+0
HETATM  164  H   UNK     0      38.677  -2.310   0.000  0.00  0.00           H+0
HETATM  165  H   UNK     0      37.343  -4.620   0.000  0.00  0.00           H+0
HETATM  166  H   UNK     0      38.677 -11.550   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    8                                                            
CONECT    5    1    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   11                                                       
CONECT    8    4   12                                                       
CONECT    9    5   13                                                       
CONECT   10    6   14                                                       
CONECT   11    7   15                                                       
CONECT   12    8   16                                                       
CONECT   13    9   17                                                       
CONECT   14   10   18                                                       
CONECT   15   11   19                                                       
CONECT   16   12   20                                                       
CONECT   17   13   21                                                       
CONECT   18   14   22                                                       
CONECT   19   15   23                                                       
CONECT   20   16   24                                                       
CONECT   21   17   25                                                       
CONECT   22   18   26                                                       
CONECT   23   19   27                                                       
CONECT   24   20   28                                                       
CONECT   25   21   29                                                       
CONECT   26   22   30                                                       
CONECT   27   23   31                                                       
CONECT   28   24   32                                                       
CONECT   29   25   33                                                       
CONECT   30   26   34                                                       
CONECT   31   27   35                                                       
CONECT   32   28   36                                                       
CONECT   33   29   37                                                       
CONECT   34   30   38                                                       
CONECT   35   31   39                                                       
CONECT   36   32   40                                                       
CONECT   37   33   41                                                       
CONECT   38   34   42                                                       
CONECT   39   35   43                                                       
CONECT   40   36   44                                                       
CONECT   41   37   57                                                       
CONECT   42   38   58                                                       
CONECT   43   39   59                                                       
CONECT   44   40   60                                                       
CONECT   45   57   69                                                       
CONECT   46   58   70                                                       
CONECT   47   59   71                                                       
CONECT   48   60   72                                                       
CONECT   49   61   90                                                       
CONECT   50   62   92                                                       
CONECT   51   66   91                                                       
CONECT   52   63   95                                                       
CONECT   53   64   96                                                       
CONECT   54   65  127                                                       
CONECT   55   67  126                                                       
CONECT   56   68  128                                                       
CONECT   57   41   45   97  141                                             
CONECT   58   42   46   98  142                                             
CONECT   59   43   47   99  143                                             
CONECT   60   44   48  100  144                                             
CONECT   61   49   75  101  145                                             
CONECT   62   50   76  102  146                                             
CONECT   63   52   79  103  147                                             
CONECT   64   53   80  104  148                                             
CONECT   65   54   81  105  149                                             
CONECT   66   51   77  133  150                                             
CONECT   67   55   78  129  151                                             
CONECT   68   56   82  130  152                                             
CONECT   69   45   93  106                                                  
CONECT   70   46   94  107                                                  
CONECT   71   47  108  131                                                  
CONECT   72   48  109  132                                                  
CONECT   73   83   86   93  153                                             
CONECT   74   84   85   94  154                                             
CONECT   75   61   79  110  155                                             
CONECT   76   62   81  111  156                                             
CONECT   77   66   80  112  157                                             
CONECT   78   67   83  113  158                                             
CONECT   79   63   75  134  159                                             
CONECT   80   64   77  135  160                                             
CONECT   81   65   76  136  161                                             
CONECT   82   68   84  137  162                                             
CONECT   83   73   78  131  163                                             
CONECT   84   74   82  132  164                                             
CONECT   85   74  126  130  165                                             
CONECT   86   73  129  138  166                                             
CONECT   87   90  114  115                                                  
CONECT   88   91  116  117                                                  
CONECT   89   92  118  119                                                  
CONECT   90   49   87  127  134                                             
CONECT   91   51   88  128  135                                             
CONECT   92   50   89  133  136                                             
CONECT   93   69   73                                                       
CONECT   94   70   74                                                       
CONECT   95   52                                                            
CONECT   96   53                                                            
CONECT   97   57                                                            
CONECT   98   58                                                            
CONECT   99   59                                                            
CONECT  100   60                                                            
CONECT  101   61                                                            
CONECT  102   62                                                            
CONECT  103   63                                                            
CONECT  104   64                                                            
CONECT  105   65                                                            
CONECT  106   69                                                            
CONECT  107   70                                                            
CONECT  108   71                                                            
CONECT  109   72                                                            
CONECT  110   75                                                            
CONECT  111   76                                                            
CONECT  112   77                                                            
CONECT  113   78                                                            
CONECT  114   87                                                            
CONECT  115   87                                                            
CONECT  116   88                                                            
CONECT  117   88                                                            
CONECT  118   89                                                            
CONECT  119   89                                                            
CONECT  120  139                                                            
CONECT  121  139                                                            
CONECT  122  139                                                            
CONECT  123  140                                                            
CONECT  124  140                                                            
CONECT  125  140                                                            
CONECT  126   55   85                                                       
CONECT  127   54   90                                                       
CONECT  128   56   91                                                       
CONECT  129   67   86                                                       
CONECT  130   68   85                                                       
CONECT  131   71   83                                                       
CONECT  132   72   84                                                       
CONECT  133   66   92                                                       
CONECT  134   79   90                                                       
CONECT  135   80   91                                                       
CONECT  136   81   92                                                       
CONECT  137   82  139                                                       
CONECT  138   86  140                                                       
CONECT  139  120  121  122  137                                             
CONECT  140  123  124  125  138                                             
CONECT  141   57                                                            
CONECT  142   58                                                            
CONECT  143   59                                                            
CONECT  144   60                                                            
CONECT  145   61                                                            
CONECT  146   62                                                            
CONECT  147   63                                                            
CONECT  148   64                                                            
CONECT  149   65                                                            
CONECT  150   66                                                            
CONECT  151   67                                                            
CONECT  152   68                                                            
CONECT  153   73                                                            
CONECT  154   74                                                            
CONECT  155   75                                                            
CONECT  156   76                                                            
CONECT  157   77                                                            
CONECT  158   78                                                            
CONECT  159   79                                                            
CONECT  160   80                                                            
CONECT  161   81                                                            
CONECT  162   82                                                            
CONECT  163   83                                                            
CONECT  164   84                                                            
CONECT  165   85                                                            
CONECT  166   86                                                            
MASTER        0    0    0    0    0    0    0    0  166    0  340    0
END

Synonyms

Value	Source
alpha-Kdo-(2->8)-alpha-kdo-(2->4)-alpha-kdo-(2->6)-lipid iva	ChEBI
a-Kdo-(2->8)-a-kdo-(2->4)-a-kdo-(2->6)-lipid iva	Generator
Α-kdo-(2->8)-α-kdo-(2->4)-α-kdo-(2->6)-lipid iva	Generator
a-Kdo-(2->8)-a-kdo-(2->4)-a-kdo-(2->6)-lipid iva(7-)	Generator
Α-kdo-(2->8)-α-kdo-(2->4)-α-kdo-(2->6)-lipid iva(7-)	Generator

Molecular Formula

C₉₂H₁₅₉N₂O₄₄P₂

Average Mass

2059.205

Monoisotopic Mass

2057.977935463

IUPAC Name

(2R,4R,5R,6R)-2-[(2R)-2-[(2R,3R,4R,6R)-6-carboxy-6-{[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-{[(2R,3S,4R,5R,6R)-5-{[(3R)-3-hydroxy-1-oxidotetradecylidene]amino}-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-{[(3R)-3-hydroxy-1-oxidotetradecylidene]amino}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-3-(phosphonooxy)oxan-2-yl]methoxy}oxan-4-yl]oxy}-3,4-dihydroxyoxan-2-yl]-2-hydroxyethoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(CCCCCCCCCCC)CC(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO[C@]2([H])O[C@]([H])(CO[C@@]3(C[C@@]([H])(O[C@@]4(C[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O4)[C@]([H])(O)CO[C@@]4(C[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O4)[C@]([H])(O)CO)C([O-])=O)C([O-])=O)[C@@]([H])(O)[C@]([H])(O3)[C@]([H])(O)CO)C([O-])=O)[C@@]([H])(OP([O-])([O-])=O)[C@]([H])(OC(=O)C[C@]([H])(O)CCCCCCCCCCC)[C@@]2([H])N=C([O-])C[C@]([H])(O)CCCCCCCCCCC)O[C@]([H])(OP(O)(O)=O)[C@]1([H])N=C([O-])C[C@]([H])(O)CCCCCCCCCCC

InChI Identifier

InChI=1S/C92H166N2O44P2/c1-5-9-13-17-21-25-29-33-37-41-57(97)45-69(106)93-73-83(131-71(108)47-59(99)43-39-35-31-27-23-19-15-11-7-3)78(113)67(129-86(73)138-140(123,124)125)55-126-85-74(94-70(107)46-58(98)42-38-34-30-26-22-18-14-10-6-2)84(132-72(109)48-60(100)44-40-36-32-28-24-20-16-12-8-4)82(137-139(120,121)122)68(130-85)56-128-91(88(116)117)51-66(77(112)80(135-91)64(104)53-96)133-92(89(118)119)50-62(102)76(111)81(136-92)65(105)54-127-90(87(114)115)49-61(101)75(110)79(134-90)63(103)52-95/h57-68,73-86,95-105,110-113H,5-56H2,1-4H3,(H,93,106)(H,94,107)(H,114,115)(H,116,117)(H,118,119)(H2,120,121,122)(H2,123,124,125)/p-7/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,90-,91-,92-/m1/s1

InChI Key

CYXUODONHIAJMC-SGONGESZSA-G

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Acylaminosugars

Alternative Parents

Substituents

Oligosaccharide phosphate
Oligosaccharide
Acylaminosugar
Saccharolipid
Hexose phosphate
Pentacarboxylic acid or derivatives
N-acyl-alpha-hexosamine
C-glucuronide
C-glycosyl compound
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Ketal
Fatty acid ester
Fatty amide
Fatty acyl
Hydroxy acid
N-acyl-amine
Alkyl phosphate
Organic phosphoric acid derivative
Oxane
Pyran
Phosphoric acid ester
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid ester
Carboxylic acid derivative
Organoheterocyclic compound
Carboxylic acid
Oxacycle
Acetal
Primary alcohol
Organopnictogen compound
Alcohol
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organonitrogen compound
Organic nitrogen compound
Organic anion
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

lipid IVA oxoanion (CHEBI:86234 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	9.98	ChemAxon
pKa (Strongest Acidic)	0.54	ChemAxon
Physiological Charge	-7	ChemAxon
Hydrogen Acceptor Count	42	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	769.53 Å²	ChemAxon
Rotatable Bond Count	77	ChemAxon
Refractivity	539.64 m³·mol⁻¹	ChemAxon
Polarizability	216.59 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Chlamydiae	6	Human ; Birds

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

58145481

KEGG Compound ID

Not Available

BioCyc ID

CPD-12281

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46173528

PDB ID

Not Available

ChEBI ID

86234

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-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA (MMDBc0055716)

MOL for #<Metabolite:0x00007fececb6fbd0>

3D MOL for #<Metabolite:0x00007fececb6fbd0>

3D SDF for #<Metabolite:0x00007fececb6fbd0>

3D-SDF for #<Metabolite:0x00007fececb6fbd0>

PDB for #<Metabolite:0x00007fececb6fbd0>

3D PDB for #<Metabolite:0x00007fececb6fbd0>

SMILES for #<Metabolite:0x00007fececb6fbd0>

INCHI for #<Metabolite:0x00007fececb6fbd0>

Structure for #<Metabolite:0x00007fececb6fbd0>

3D Structure for #<Metabolite:0x00007fececb6fbd0>