Showing metabocard for Undecaprenyl-diphospho-N-acetylglucosamine-N-acetylmannosaminuronate (MMDBc0031642)

Microbial
Record Information
Version2.0
StatusDetected and Quantified
Creation Date2021-11-18 01:42:36 UTC
Update Date2024-04-30 19:51:15 UTC
Metabolite IDMMDBc0031642
Metabolite Identification
Common NameUndecaprenyl-diphospho-N-acetylglucosamine-N-acetylmannosaminuronate
DescriptionUndecaprenyl-diphospho-N-acetylglucosamine-N-acetylmannosaminuronateis an intermediate in enterobacterial common antigen (ECA) synthesis. It is a substrate for 4-alpha-L-fucosyltransferase (wecF) This enzyme catalyzes the synthesis of Und-PP-GlcNAc-ManNAcA-Fuc4NAc (Lipid III), the third lipid-linked intermediate involved in ECA synthesis. Enterobacterial common antigen (ECA) is an outer membrane glycolipid similar to LPS that is common to all members of Enterobacteriaceae. The carbohydrate portion consists of N-acetyl-glucosamine, N-acetyl-D-mannosaminuronic acid and 4-acetamido-4,6-dideoxy-D-galactose. These amino sugars form trisaccharide repeat units which are part of linear heteropolysaccharide chains.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9aca520e38>


  Mrv0541 02241203552D          

 93 94  0  0  1  0            999 V2000
    7.7214  -14.3876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7214  -15.2126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0070  -13.9751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0070  -15.6251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.5793  -14.3876    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.9918  -15.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1491  -15.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4346  -16.0376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4346  -16.8626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7201  -17.2751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
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M  END
Download

3D MOL for #<Metabolite:0x00007f9aca520e38>

HMDB0012306
     RDKit          3D
Undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate pyrophosphate
209210  0  0  0  0  0  0  0  0999 V2000
    4.2430    1.7810   -2.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2659    2.7040   -3.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729    3.9474   -3.4010 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2800    2.2528   -4.9524 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2995    3.1819   -6.0389 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1721    2.9713   -7.0365 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9503    3.3798   -6.5467 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860    4.4458   -7.1785 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2221    5.6260   -6.2245 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9520    6.8873   -7.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236    7.1133   -7.9815 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2828    5.3636   -5.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9472    4.9883   -5.6856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7246    4.4749   -4.6159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0937    5.3707   -4.3010 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.9784    6.8092   -4.6783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3504    4.7077   -5.2557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5850    5.1868   -2.6935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806    5.9288   -1.5904 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.1877    7.2795   -1.2419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388    6.2377   -2.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3403    5.0467   -0.1778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517    5.8750    0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0145    5.0920    2.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9434    5.2830    2.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067    6.3438    2.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448    4.6297    4.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3794    3.5813    4.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6339    2.3672    3.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565    1.8789    3.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9885    2.5148    4.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1230    0.6427    3.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1302    0.9432    2.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4804   -0.1831    1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6899   -0.7255    1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6589   -0.1374    2.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2368   -1.7706    0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4808   -2.3935   -0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3006   -3.2202   -0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2745   -4.4834   -0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4903   -4.9694   -1.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1206   -5.4251   -0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4407   -6.6636    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8325   -6.5079    1.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2765   -7.2092    2.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2225   -8.1882    2.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5977   -7.0322    3.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5519   -5.9234    4.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1448   -4.5993    3.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9473   -4.0811    3.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8573   -4.7537    4.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7115   -2.7297    3.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5873   -2.7449    2.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
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 81200  1  0
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 84203  1  0
 86204  1  6
 89205  1  0
 90206  1  1
 91207  1  0
 92208  1  6
 93209  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f9aca520e38>


  Mrv0541 02241203552D          

 93 94  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
MMDBc0031642

> <DATABASE_NAME>
MIME

> <SMILES>
OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]1NC(=O)C

> <INCHI_IDENTIFIER>
InChI=1S/C71H116N2O18P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-86-92(82,83)91-93(84,85)90-71-63(73-60(14)76)65(78)67(61(47-74)87-71)88-70-62(72-59(13)75)64(77)66(79)68(89-70)69(80)81/h25,27,29,31,33,35,37,39,41,43,45,61-68,70-71,74,77-79H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,72,75)(H,73,76)(H,80,81)(H,82,83)(H,84,85)/b49-27+,50-29+,51-31+,52-33+,53-35+,54-37+,55-39+,56-41+,57-43+,58-45+/t61-,62+,63-,64-,65-,66+,67-,68+,70-,71-/m1/s1

> <INCHI_KEY>
IGGGNUSEBUZFTR-CDDUTUKUSA-N

> <FORMULA>
C71H116N2O18P2

> <MOLECULAR_WEIGHT>
1347.6309

> <EXACT_MASS>
1346.769837942

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
154.12278617210632

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5S,6R)-5-acetamido-6-{[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-6-{[hydroxy({[hydroxy({[(2E,6E,10E,14E,18E,22E,26E,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}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
7.45

> <JCHEM_LOGP>
12.831814339

> <ALOGPS_LOGS>
-6.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.9512865727986637

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7226562375496135

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5257782066762573

> <JCHEM_POLAR_SURFACE_AREA>
306.4

> <JCHEM_REFRACTIVITY>
373.779

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.89e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5S,6R)-5-acetamido-6-{[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-6-{[hydroxy({hydroxy[(2E,6E,10E,14E,18E,22E,26E,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]oxyphosphoryl}oxy)phosphoryl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f9aca520e38>

HMDB0012306
     RDKit          3D
Undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate pyrophosphate
209210  0  0  0  0  0  0  0  0999 V2000
    4.2430    1.7810   -2.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2659    2.7040   -3.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729    3.9474   -3.4010 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2800    2.2528   -4.9524 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2995    3.1819   -6.0389 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1721    2.9713   -7.0365 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9503    3.3798   -6.5467 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860    4.4458   -7.1785 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2221    5.6260   -6.2245 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9520    6.8873   -7.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236    7.1133   -7.9815 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2828    5.3636   -5.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9472    4.9883   -5.6856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7246    4.4749   -4.6159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0937    5.3707   -4.3010 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.9784    6.8092   -4.6783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3504    4.7077   -5.2557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5850    5.1868   -2.6935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806    5.9288   -1.5904 P   0  0  0  0  0  5  0  0  0  0  0  0
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    5.6388    3.9291   -7.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5509    3.5619   -5.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 65 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 70 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  2  3
 75 76  1  0
 75 77  1  0
 13 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 80 82  2  0
 78 83  1  0
 83 84  1  0
  6 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  2  0
 87 89  1  0
 86 90  1  0
 90 91  1  0
 90 92  1  0
 92 93  1  0
 92  5  1  0
 83  8  1  0
  1 94  1  0
  1 95  1  0
  1 96  1  0
  4 97  1  0
  5 98  1  1
  6 99  1  6
  8100  1  6
  9101  1  1
 10102  1  0
 10103  1  0
 11104  1  0
 13105  1  6
 17106  1  0
 21107  1  0
 23108  1  0
 23109  1  0
 24110  1  0
 26111  1  0
 26112  1  0
 26113  1  0
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 29118  1  0
 31119  1  0
 31120  1  0
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 33124  1  0
 33125  1  0
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 86204  1  6
 89205  1  0
 90206  1  1
 91207  1  0
 92208  1  6
 93209  1  0
M  END
Download

PDB for #<Metabolite:0x00007f9aca520e38>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      14.413 -26.857   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.413 -28.397   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      13.080 -26.087   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      13.080 -29.167   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.746 -26.857   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.746 -28.397   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.412 -29.167   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      13.080 -30.707   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      15.747 -29.167   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      15.747 -26.087   0.000  0.00  0.00           O+0
HETATM   11  P   UNK     0      17.081 -26.857   0.000  0.00  0.00           P+0
HETATM   12  O   UNK     0      17.851 -25.523   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      18.414 -27.627   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      16.311 -28.191   0.000  0.00  0.00           O+0
HETATM   15  P   UNK     0      19.748 -26.857   0.000  0.00  0.00           P+0
HETATM   16  O   UNK     0      20.518 -28.191   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      18.978 -25.523   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      21.082 -26.087   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.412 -26.087   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.412 -24.547   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      15.747 -30.707   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.081 -31.477   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      14.413 -31.477   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.079 -29.937   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.079 -31.477   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.745 -29.167   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.745 -32.247   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.411 -29.937   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.411 -31.477   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.078 -32.247   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       7.745 -33.787   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0      10.412 -32.247   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       5.078 -29.167   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.078 -27.627   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.412 -33.787   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.079 -34.557   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.746 -34.557   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      25.115 -28.340   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      25.093 -26.800   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      23.749 -26.049   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      26.416 -26.012   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.426 -26.838   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      30.449 -28.265   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      30.428 -26.725   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      29.083 -25.974   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      31.750 -25.936   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      27.761 -26.763   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      35.783 -28.189   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      35.762 -26.650   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      34.417 -25.899   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      37.085 -25.861   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      33.095 -26.687   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      41.118 -28.114   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      41.096 -26.574   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      39.752 -25.823   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      42.419 -25.786   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      38.429 -26.612   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      46.452 -28.039   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      46.430 -26.499   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      45.086 -25.748   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      47.753 -25.710   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      43.763 -26.537   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      51.786 -27.964   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      51.764 -26.424   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      50.420 -25.673   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      53.087 -25.635   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      49.097 -26.461   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      57.120 -27.889   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      57.099 -26.349   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      55.754 -25.597   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      58.421 -25.560   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      54.431 -26.386   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      62.455 -27.813   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      62.433 -26.273   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      61.088 -25.522   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      63.755 -25.485   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      59.766 -26.311   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      67.789 -27.738   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      67.767 -26.198   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      66.423 -25.447   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      69.090 -25.409   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      65.100 -26.236   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      73.123 -27.663   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      73.101 -26.123   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      71.757 -25.372   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      74.424 -25.334   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      70.434 -26.160   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      78.457 -27.587   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      78.435 -26.047   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      77.091 -25.296   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      79.758 -25.259   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      75.768 -26.085   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0       3.744 -29.937   0.000  0.00  0.00           O+0
CONECT    1    2    3   10                                                  
CONECT    2    1    4    9                                                  
CONECT    3    1    5                                                       
CONECT    4    2    6    8                                                  
CONECT    5    3    6   19                                                  
CONECT    6    4    5    7                                                  
CONECT    7    6   24                                                       
CONECT    8    4                                                            
CONECT    9    2   21                                                       
CONECT   10    1   11                                                       
CONECT   11   12   13   14   10                                             
CONECT   12   11                                                            
CONECT   13   11   15                                                       
CONECT   14   11                                                            
CONECT   15   16   17   18   13                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   42                                                       
CONECT   19    5   20                                                       
CONECT   20   19                                                            
CONECT   21    9   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   25   26    7                                                  
CONECT   25   24   27   32                                                  
CONECT   26   24   28                                                       
CONECT   27   25   29   31                                                  
CONECT   28   26   29   33                                                  
CONECT   29   27   28   30                                                  
CONECT   30   29                                                            
CONECT   31   27                                                            
CONECT   32   25   35                                                       
CONECT   33   28   34   93                                                  
CONECT   34   33                                                            
CONECT   35   32   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   39                                                            
CONECT   39   38   40   41                                                  
CONECT   40   39   42                                                       
CONECT   41   39   47                                                       
CONECT   42   40   18                                                       
CONECT   43   44                                                            
CONECT   44   43   45   46                                                  
CONECT   45   44   47                                                       
CONECT   46   44   52                                                       
CONECT   47   45   41                                                       
CONECT   48   49                                                            
CONECT   49   48   50   51                                                  
CONECT   50   49   52                                                       
CONECT   51   49   57                                                       
CONECT   52   50   46                                                       
CONECT   53   54                                                            
CONECT   54   53   55   56                                                  
CONECT   55   54   57                                                       
CONECT   56   54   62                                                       
CONECT   57   55   51                                                       
CONECT   58   59                                                            
CONECT   59   58   60   61                                                  
CONECT   60   59   62                                                       
CONECT   61   59   67                                                       
CONECT   62   60   56                                                       
CONECT   63   64                                                            
CONECT   64   63   65   66                                                  
CONECT   65   64   67                                                       
CONECT   66   64   72                                                       
CONECT   67   65   61                                                       
CONECT   68   69                                                            
CONECT   69   68   70   71                                                  
CONECT   70   69   72                                                       
CONECT   71   69   77                                                       
CONECT   72   70   66                                                       
CONECT   73   74                                                            
CONECT   74   73   75   76                                                  
CONECT   75   74   77                                                       
CONECT   76   74   82                                                       
CONECT   77   75   71                                                       
CONECT   78   79                                                            
CONECT   79   78   80   81                                                  
CONECT   80   79   82                                                       
CONECT   81   79   87                                                       
CONECT   82   80   76                                                       
CONECT   83   84                                                            
CONECT   84   83   85   86                                                  
CONECT   85   84   87                                                       
CONECT   86   84   92                                                       
CONECT   87   85   81                                                       
CONECT   88   89                                                            
CONECT   89   88   90   91                                                  
CONECT   90   89   92                                                       
CONECT   91   89                                                            
CONECT   92   90   86                                                       
CONECT   93   33                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  188    0
END
Download

3D PDB for #<Metabolite:0x00007f9aca520e38>

COMPND    HMDB0012306
HETATM    1  C1  UNL     1       4.243   1.781  -2.446  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.266   2.704  -3.608  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.273   3.947  -3.401  1.00  0.00           O  
HETATM    4  N1  UNL     1       4.280   2.253  -4.952  1.00  0.00           N  
HETATM    5  C3  UNL     1       4.299   3.182  -6.039  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.172   2.971  -7.036  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.950   3.380  -6.547  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.386   4.446  -7.179  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.222   5.626  -6.224  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.952   6.887  -7.025  1.00  0.00           C  
HETATM   11  O3  UNL     1       1.924   7.113  -7.981  1.00  0.00           O  
HETATM   12  O4  UNL     1       0.283   5.364  -5.272  1.00  0.00           O  
HETATM   13  C8  UNL     1      -0.947   4.988  -5.686  1.00  0.00           C  
HETATM   14  O5  UNL     1      -1.725   4.475  -4.616  1.00  0.00           O  
HETATM   15  P1  UNL     1      -3.094   5.371  -4.301  1.00  0.00           P  
HETATM   16  O6  UNL     1      -2.978   6.809  -4.678  1.00  0.00           O  
HETATM   17  O7  UNL     1      -4.350   4.708  -5.256  1.00  0.00           O  
HETATM   18  O8  UNL     1      -3.585   5.187  -2.693  1.00  0.00           O  
HETATM   19  P2  UNL     1      -2.581   5.929  -1.590  1.00  0.00           P  
HETATM   20  O9  UNL     1      -3.188   7.279  -1.242  1.00  0.00           O  
HETATM   21  O10 UNL     1      -1.039   6.238  -2.241  1.00  0.00           O  
HETATM   22  O11 UNL     1      -2.340   5.047  -0.178  1.00  0.00           O  
HETATM   23  C9  UNL     1      -2.252   5.875   0.937  1.00  0.00           C  
HETATM   24  C10 UNL     1      -2.014   5.092   2.203  1.00  0.00           C  
HETATM   25  C11 UNL     1      -0.943   5.283   2.947  1.00  0.00           C  
HETATM   26  C12 UNL     1       0.007   6.344   2.418  1.00  0.00           C  
HETATM   27  C13 UNL     1      -0.545   4.630   4.181  1.00  0.00           C  
HETATM   28  C14 UNL     1      -1.379   3.581   4.787  1.00  0.00           C  
HETATM   29  C15 UNL     1      -1.634   2.367   3.979  1.00  0.00           C  
HETATM   30  C16 UNL     1      -2.857   1.879   3.900  1.00  0.00           C  
HETATM   31  C17 UNL     1      -3.989   2.515   4.603  1.00  0.00           C  
HETATM   32  C18 UNL     1      -3.123   0.643   3.086  1.00  0.00           C  
HETATM   33  C19 UNL     1      -4.130   0.943   2.038  1.00  0.00           C  
HETATM   34  C20 UNL     1      -4.480  -0.183   1.140  1.00  0.00           C  
HETATM   35  C21 UNL     1      -5.690  -0.726   1.197  1.00  0.00           C  
HETATM   36  C22 UNL     1      -6.659  -0.137   2.221  1.00  0.00           C  
HETATM   37  C23 UNL     1      -6.237  -1.771   0.357  1.00  0.00           C  
HETATM   38  C24 UNL     1      -5.481  -2.393  -0.724  1.00  0.00           C  
HETATM   39  C25 UNL     1      -4.301  -3.220  -0.439  1.00  0.00           C  
HETATM   40  C26 UNL     1      -4.275  -4.483  -0.867  1.00  0.00           C  
HETATM   41  C27 UNL     1      -5.490  -4.969  -1.622  1.00  0.00           C  
HETATM   42  C28 UNL     1      -3.121  -5.425  -0.693  1.00  0.00           C  
HETATM   43  C29 UNL     1      -3.441  -6.664   0.055  1.00  0.00           C  
HETATM   44  C30 UNL     1      -3.832  -6.508   1.466  1.00  0.00           C  
HETATM   45  C31 UNL     1      -3.276  -7.209   2.442  1.00  0.00           C  
HETATM   46  C32 UNL     1      -2.223  -8.188   2.036  1.00  0.00           C  
HETATM   47  C33 UNL     1      -3.598  -7.032   3.879  1.00  0.00           C  
HETATM   48  C34 UNL     1      -4.552  -5.923   4.138  1.00  0.00           C  
HETATM   49  C35 UNL     1      -4.145  -4.599   3.687  1.00  0.00           C  
HETATM   50  C36 UNL     1      -2.947  -4.081   3.891  1.00  0.00           C  
HETATM   51  C37 UNL     1      -1.857  -4.754   4.612  1.00  0.00           C  
HETATM   52  C38 UNL     1      -2.711  -2.730   3.298  1.00  0.00           C  
HETATM   53  C39 UNL     1      -1.587  -2.745   2.300  1.00  0.00           C  
HETATM   54  C40 UNL     1      -0.277  -3.007   2.877  1.00  0.00           C  
HETATM   55  C41 UNL     1       0.529  -3.999   2.521  1.00  0.00           C  
HETATM   56  C42 UNL     1       0.122  -4.941   1.473  1.00  0.00           C  
HETATM   57  C43 UNL     1       1.843  -4.078   3.156  1.00  0.00           C  
HETATM   58  C44 UNL     1       2.012  -5.375   3.915  1.00  0.00           C  
HETATM   59  C45 UNL     1       3.402  -5.263   4.493  1.00  0.00           C  
HETATM   60  C46 UNL     1       3.637  -5.236   5.784  1.00  0.00           C  
HETATM   61  C47 UNL     1       2.540  -5.322   6.751  1.00  0.00           C  
HETATM   62  C48 UNL     1       5.045  -5.077   6.283  1.00  0.00           C  
HETATM   63  C49 UNL     1       5.043  -3.777   7.083  1.00  0.00           C  
HETATM   64  C50 UNL     1       4.584  -2.698   6.164  1.00  0.00           C  
HETATM   65  C51 UNL     1       3.571  -1.890   6.376  1.00  0.00           C  
HETATM   66  C52 UNL     1       2.763  -2.008   7.642  1.00  0.00           C  
HETATM   67  C53 UNL     1       3.117  -0.855   5.418  1.00  0.00           C  
HETATM   68  C54 UNL     1       3.973  -0.839   4.165  1.00  0.00           C  
HETATM   69  C55 UNL     1       3.402   0.190   3.259  1.00  0.00           C  
HETATM   70  C56 UNL     1       3.001  -0.047   2.033  1.00  0.00           C  
HETATM   71  C57 UNL     1       3.079  -1.381   1.405  1.00  0.00           C  
HETATM   72  C58 UNL     1       2.387   1.047   1.190  1.00  0.00           C  
HETATM   73  C59 UNL     1       0.977   0.628   0.795  1.00  0.00           C  
HETATM   74  C60 UNL     1       0.319   1.662  -0.038  1.00  0.00           C  
HETATM   75  C61 UNL     1      -0.109   1.407  -1.261  1.00  0.00           C  
HETATM   76  C62 UNL     1      -0.763   2.455  -2.076  1.00  0.00           C  
HETATM   77  C63 UNL     1       0.066   0.053  -1.823  1.00  0.00           C  
HETATM   78  C64 UNL     1      -1.092   4.026  -6.803  1.00  0.00           C  
HETATM   79  N2  UNL     1      -1.282   2.698  -6.199  1.00  0.00           N  
HETATM   80  C65 UNL     1      -2.480   2.006  -6.484  1.00  0.00           C  
HETATM   81  C66 UNL     1      -2.747   0.666  -5.914  1.00  0.00           C  
HETATM   82  O12 UNL     1      -3.356   2.511  -7.231  1.00  0.00           O  
HETATM   83  C67 UNL     1       0.057   4.038  -7.745  1.00  0.00           C  
HETATM   84  O13 UNL     1      -0.238   4.775  -8.922  1.00  0.00           O  
HETATM   85  O14 UNL     1       3.211   1.676  -7.463  1.00  0.00           O  
HETATM   86  C68 UNL     1       4.279   1.522  -8.352  1.00  0.00           C  
HETATM   87  C69 UNL     1       4.317   0.192  -8.956  1.00  0.00           C  
HETATM   88  O15 UNL     1       5.213  -0.100  -9.766  1.00  0.00           O  
HETATM   89  O16 UNL     1       3.359  -0.745  -8.631  1.00  0.00           O  
HETATM   90  C70 UNL     1       5.601   1.809  -7.684  1.00  0.00           C  
HETATM   91  O17 UNL     1       6.549   1.990  -8.689  1.00  0.00           O  
HETATM   92  C71 UNL     1       5.593   3.043  -6.828  1.00  0.00           C  
HETATM   93  O18 UNL     1       6.708   3.045  -6.027  1.00  0.00           O  
HETATM   94  H1  UNL     1       4.734   0.819  -2.621  1.00  0.00           H  
HETATM   95  H2  UNL     1       4.679   2.232  -1.537  1.00  0.00           H  
HETATM   96  H3  UNL     1       3.167   1.571  -2.204  1.00  0.00           H  
HETATM   97  H4  UNL     1       4.279   1.226  -5.175  1.00  0.00           H  
HETATM   98  H5  UNL     1       4.281   4.233  -5.656  1.00  0.00           H  
HETATM   99  H6  UNL     1       3.416   3.644  -7.889  1.00  0.00           H  
HETATM  100  H7  UNL     1       2.005   4.849  -8.024  1.00  0.00           H  
HETATM  101  H8  UNL     1       2.198   5.767  -5.724  1.00  0.00           H  
HETATM  102  H9  UNL     1       0.897   7.786  -6.379  1.00  0.00           H  
HETATM  103  H10 UNL     1      -0.077   6.788  -7.474  1.00  0.00           H  
HETATM  104  H11 UNL     1       1.567   7.345  -8.868  1.00  0.00           H  
HETATM  105  H12 UNL     1      -1.502   5.925  -5.976  1.00  0.00           H  
HETATM  106  H13 UNL     1      -5.078   5.381  -5.375  1.00  0.00           H  
HETATM  107  H14 UNL     1      -1.150   6.974  -2.888  1.00  0.00           H  
HETATM  108  H15 UNL     1      -3.163   6.479   1.082  1.00  0.00           H  
HETATM  109  H16 UNL     1      -1.392   6.543   0.765  1.00  0.00           H  
HETATM  110  H17 UNL     1      -2.720   4.351   2.536  1.00  0.00           H  
HETATM  111  H18 UNL     1      -0.539   7.290   2.429  1.00  0.00           H  
HETATM  112  H19 UNL     1       0.443   6.062   1.453  1.00  0.00           H  
HETATM  113  H20 UNL     1       0.862   6.489   3.133  1.00  0.00           H  
HETATM  114  H21 UNL     1       0.475   4.174   4.006  1.00  0.00           H  
HETATM  115  H22 UNL     1      -0.418   5.433   4.993  1.00  0.00           H  
HETATM  116  H23 UNL     1      -2.329   3.962   5.247  1.00  0.00           H  
HETATM  117  H24 UNL     1      -0.807   3.201   5.696  1.00  0.00           H  
HETATM  118  H25 UNL     1      -0.808   1.860   3.439  1.00  0.00           H  
HETATM  119  H26 UNL     1      -4.099   3.555   4.279  1.00  0.00           H  
HETATM  120  H27 UNL     1      -4.925   1.926   4.485  1.00  0.00           H  
HETATM  121  H28 UNL     1      -3.770   2.464   5.707  1.00  0.00           H  
HETATM  122  H29 UNL     1      -3.630  -0.065   3.811  1.00  0.00           H  
HETATM  123  H30 UNL     1      -2.204   0.169   2.763  1.00  0.00           H  
HETATM  124  H31 UNL     1      -5.060   1.286   2.537  1.00  0.00           H  
HETATM  125  H32 UNL     1      -3.830   1.799   1.379  1.00  0.00           H  
HETATM  126  H33 UNL     1      -3.756  -0.562   0.434  1.00  0.00           H  
HETATM  127  H34 UNL     1      -6.961   0.873   1.956  1.00  0.00           H  
HETATM  128  H35 UNL     1      -7.557  -0.780   2.248  1.00  0.00           H  
HETATM  129  H36 UNL     1      -6.186  -0.238   3.230  1.00  0.00           H  
HETATM  130  H37 UNL     1      -6.535  -2.615   1.085  1.00  0.00           H  
HETATM  131  H38 UNL     1      -7.284  -1.465  -0.009  1.00  0.00           H  
HETATM  132  H39 UNL     1      -5.102  -1.624  -1.482  1.00  0.00           H  
HETATM  133  H40 UNL     1      -6.224  -2.967  -1.366  1.00  0.00           H  
HETATM  134  H41 UNL     1      -3.463  -2.845   0.100  1.00  0.00           H  
HETATM  135  H42 UNL     1      -6.368  -4.899  -0.950  1.00  0.00           H  
HETATM  136  H43 UNL     1      -5.623  -4.427  -2.573  1.00  0.00           H  
HETATM  137  H44 UNL     1      -5.298  -6.032  -1.917  1.00  0.00           H  
HETATM  138  H45 UNL     1      -2.861  -5.737  -1.748  1.00  0.00           H  
HETATM  139  H46 UNL     1      -2.221  -4.894  -0.338  1.00  0.00           H  
HETATM  140  H47 UNL     1      -4.248  -7.198  -0.530  1.00  0.00           H  
HETATM  141  H48 UNL     1      -2.560  -7.358  -0.048  1.00  0.00           H  
HETATM  142  H49 UNL     1      -4.611  -5.804   1.693  1.00  0.00           H  
HETATM  143  H50 UNL     1      -2.634  -8.957   1.345  1.00  0.00           H  
HETATM  144  H51 UNL     1      -1.356  -7.675   1.577  1.00  0.00           H  
HETATM  145  H52 UNL     1      -1.853  -8.721   2.930  1.00  0.00           H  
HETATM  146  H53 UNL     1      -2.745  -7.094   4.522  1.00  0.00           H  
HETATM  147  H54 UNL     1      -4.172  -8.022   4.173  1.00  0.00           H  
HETATM  148  H55 UNL     1      -5.533  -6.205   3.656  1.00  0.00           H  
HETATM  149  H56 UNL     1      -4.785  -5.933   5.243  1.00  0.00           H  
HETATM  150  H57 UNL     1      -4.902  -3.974   3.135  1.00  0.00           H  
HETATM  151  H58 UNL     1      -1.128  -3.952   4.952  1.00  0.00           H  
HETATM  152  H59 UNL     1      -2.271  -5.148   5.591  1.00  0.00           H  
HETATM  153  H60 UNL     1      -1.291  -5.498   4.060  1.00  0.00           H  
HETATM  154  H61 UNL     1      -2.396  -2.047   4.159  1.00  0.00           H  
HETATM  155  H62 UNL     1      -3.645  -2.339   2.891  1.00  0.00           H  
HETATM  156  H63 UNL     1      -1.756  -3.561   1.535  1.00  0.00           H  
HETATM  157  H64 UNL     1      -1.632  -1.808   1.709  1.00  0.00           H  
HETATM  158  H65 UNL     1       0.071  -2.316   3.681  1.00  0.00           H  
HETATM  159  H66 UNL     1      -0.872  -5.357   1.723  1.00  0.00           H  
HETATM  160  H67 UNL     1       0.839  -5.804   1.411  1.00  0.00           H  
HETATM  161  H68 UNL     1       0.020  -4.463   0.480  1.00  0.00           H  
HETATM  162  H69 UNL     1       1.949  -3.266   3.910  1.00  0.00           H  
HETATM  163  H70 UNL     1       2.687  -4.052   2.422  1.00  0.00           H  
HETATM  164  H71 UNL     1       1.960  -6.223   3.176  1.00  0.00           H  
HETATM  165  H72 UNL     1       1.296  -5.543   4.710  1.00  0.00           H  
HETATM  166  H73 UNL     1       4.259  -5.201   3.795  1.00  0.00           H  
HETATM  167  H74 UNL     1       2.242  -6.403   6.809  1.00  0.00           H  
HETATM  168  H75 UNL     1       1.654  -4.698   6.494  1.00  0.00           H  
HETATM  169  H76 UNL     1       2.825  -5.042   7.784  1.00  0.00           H  
HETATM  170  H77 UNL     1       5.273  -5.921   6.931  1.00  0.00           H  
HETATM  171  H78 UNL     1       5.745  -4.956   5.442  1.00  0.00           H  
HETATM  172  H79 UNL     1       4.464  -3.876   7.985  1.00  0.00           H  
HETATM  173  H80 UNL     1       6.093  -3.513   7.383  1.00  0.00           H  
HETATM  174  H81 UNL     1       5.162  -2.588   5.230  1.00  0.00           H  
HETATM  175  H82 UNL     1       2.422  -0.955   7.900  1.00  0.00           H  
HETATM  176  H83 UNL     1       1.843  -2.580   7.519  1.00  0.00           H  
HETATM  177  H84 UNL     1       3.399  -2.294   8.495  1.00  0.00           H  
HETATM  178  H85 UNL     1       3.188   0.142   5.922  1.00  0.00           H  
HETATM  179  H86 UNL     1       2.065  -0.999   5.159  1.00  0.00           H  
HETATM  180  H87 UNL     1       3.897  -1.834   3.731  1.00  0.00           H  
HETATM  181  H88 UNL     1       5.033  -0.642   4.412  1.00  0.00           H  
HETATM  182  H89 UNL     1       3.304   1.225   3.642  1.00  0.00           H  
HETATM  183  H90 UNL     1       3.268  -1.202   0.302  1.00  0.00           H  
HETATM  184  H91 UNL     1       3.850  -2.046   1.804  1.00  0.00           H  
HETATM  185  H92 UNL     1       2.043  -1.799   1.420  1.00  0.00           H  
HETATM  186  H93 UNL     1       2.347   1.985   1.753  1.00  0.00           H  
HETATM  187  H94 UNL     1       3.033   1.189   0.304  1.00  0.00           H  
HETATM  188  H95 UNL     1       0.405   0.362   1.708  1.00  0.00           H  
HETATM  189  H96 UNL     1       1.105  -0.329   0.234  1.00  0.00           H  
HETATM  190  H97 UNL     1       0.195   2.644   0.390  1.00  0.00           H  
HETATM  191  H98 UNL     1      -0.061   3.292  -2.213  1.00  0.00           H  
HETATM  192  H99 UNL     1      -1.047   2.046  -3.086  1.00  0.00           H  
HETATM  193  HA0 UNL     1      -1.722   2.799  -1.631  1.00  0.00           H  
HETATM  194  HA1 UNL     1      -0.437   0.002  -2.830  1.00  0.00           H  
HETATM  195  HA2 UNL     1      -0.296  -0.762  -1.160  1.00  0.00           H  
HETATM  196  HA3 UNL     1       1.170  -0.048  -2.048  1.00  0.00           H  
HETATM  197  HA4 UNL     1      -2.055   4.209  -7.378  1.00  0.00           H  
HETATM  198  HA5 UNL     1      -0.548   2.283  -5.576  1.00  0.00           H  
HETATM  199  HA6 UNL     1      -1.852   0.206  -5.487  1.00  0.00           H  
HETATM  200  HA7 UNL     1      -3.167  -0.014  -6.691  1.00  0.00           H  
HETATM  201  HA8 UNL     1      -3.521   0.710  -5.102  1.00  0.00           H  
HETATM  202  HA9 UNL     1       0.117   2.969  -8.150  1.00  0.00           H  
HETATM  203  HB0 UNL     1      -1.019   4.295  -9.320  1.00  0.00           H  
HETATM  204  HB1 UNL     1       4.117   2.270  -9.169  1.00  0.00           H  
HETATM  205  HB2 UNL     1       3.461  -1.703  -8.937  1.00  0.00           H  
HETATM  206  HB3 UNL     1       5.896   0.894  -7.124  1.00  0.00           H  
HETATM  207  HB4 UNL     1       6.974   2.902  -8.646  1.00  0.00           H  
HETATM  208  HB5 UNL     1       5.639   3.929  -7.503  1.00  0.00           H  
HETATM  209  HB6 UNL     1       6.551   3.562  -5.197  1.00  0.00           H  
CONECT    1    2   94   95   96
CONECT    2    3    3    4
CONECT    4    5   97
CONECT    5    6   92   98
CONECT    6    7   85   99
CONECT    7    8
CONECT    8    9   83  100
CONECT    9   10   12  101
CONECT   10   11  102  103
CONECT   11  104
CONECT   12   13
CONECT   13   14   78  105
CONECT   14   15
CONECT   15   16   16   17   18
CONECT   17  106
CONECT   18   19
CONECT   19   20   20   21   22
CONECT   21  107
CONECT   22   23
CONECT   23   24  108  109
CONECT   24   25   25  110
CONECT   25   26   27
CONECT   26  111  112  113
CONECT   27   28  114  115
CONECT   28   29  116  117
CONECT   29   30   30  118
CONECT   30   31   32
CONECT   31  119  120  121
CONECT   32   33  122  123
CONECT   33   34  124  125
CONECT   34   35   35  126
CONECT   35   36   37
CONECT   36  127  128  129
CONECT   37   38  130  131
CONECT   38   39  132  133
CONECT   39   40   40  134
CONECT   40   41   42
CONECT   41  135  136  137
CONECT   42   43  138  139
CONECT   43   44  140  141
CONECT   44   45   45  142
CONECT   45   46   47
CONECT   46  143  144  145
CONECT   47   48  146  147
CONECT   48   49  148  149
CONECT   49   50   50  150
CONECT   50   51   52
CONECT   51  151  152  153
CONECT   52   53  154  155
CONECT   53   54  156  157
CONECT   54   55   55  158
CONECT   55   56   57
CONECT   56  159  160  161
CONECT   57   58  162  163
CONECT   58   59  164  165
CONECT   59   60   60  166
CONECT   60   61   62
CONECT   61  167  168  169
CONECT   62   63  170  171
CONECT   63   64  172  173
CONECT   64   65   65  174
CONECT   65   66   67
CONECT   66  175  176  177
CONECT   67   68  178  179
CONECT   68   69  180  181
CONECT   69   70   70  182
CONECT   70   71   72
CONECT   71  183  184  185
CONECT   72   73  186  187
CONECT   73   74  188  189
CONECT   74   75   75  190
CONECT   75   76   77
CONECT   76  191  192  193
CONECT   77  194  195  196
CONECT   78   79   83  197
CONECT   79   80  198
CONECT   80   81   82   82
CONECT   81  199  200  201
CONECT   83   84  202
CONECT   84  203
CONECT   85   86
CONECT   86   87   90  204
CONECT   87   88   88   89
CONECT   89  205
CONECT   90   91   92  206
CONECT   91  207
CONECT   92   93  208
CONECT   93  209
END
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SMILES for #<Metabolite:0x00007f9aca520e38>

OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]1NC(=O)C
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INCHI for #<Metabolite:0x00007f9aca520e38>

InChI=1S/C71H116N2O18P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-86-92(82,83)91-93(84,85)90-71-63(73-60(14)76)65(78)67(61(47-74)87-71)88-70-62(72-59(13)75)64(77)66(79)68(89-70)69(80)81/h25,27,29,31,33,35,37,39,41,43,45,61-68,70-71,74,77-79H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,72,75)(H,73,76)(H,80,81)(H,82,83)(H,84,85)/b49-27+,50-29+,51-31+,52-33+,53-35+,54-37+,55-39+,56-41+,57-43+,58-45+/t61-,62+,63-,64-,65-,66+,67-,68+,70-,71-/m1/s1
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Synonyms
ValueSource
Undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronic acid pyrophosphoric acidGenerator
C55-PP-GlcNAc-mannacaHMDB
Lipid IIHMDB
ManNAcA-glcnac-PP-lipidHMDB
ManNAcA-glcnac-pyrophosphorylundecaprenolHMDB
Undecaprenyl-diphospho-N-acetylglucosamine-N-acetylmannosaminuronateHMDB
Muramyl-nac-(pentapeptide)pyrophosphoryl-undecaprenolMeSH, HMDB
MPPPUPMeSH, HMDB
Lipid II, peptidoglycan precursorMeSH, HMDB
Molecular FormulaC71H116N2O18P2
Average Mass1347.6309
Monoisotopic Mass1346.769837942
IUPAC Name(2S,3S,4R,5S,6R)-5-acetamido-6-{[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-6-{[hydroxy({[hydroxy({[(2E,6E,10E,14E,18E,22E,26E,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}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid
Traditional Name(2S,3S,4R,5S,6R)-5-acetamido-6-{[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-6-{[hydroxy({hydroxy[(2E,6E,10E,14E,18E,22E,26E,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]oxyphosphoryl}oxy)phosphoryl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]1NC(=O)C
InChI Identifier
InChI=1S/C71H116N2O18P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-86-92(82,83)91-93(84,85)90-71-63(73-60(14)76)65(78)67(61(47-74)87-71)88-70-62(72-59(13)75)64(77)66(79)68(89-70)69(80)81/h25,27,29,31,33,35,37,39,41,43,45,61-68,70-71,74,77-79H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,72,75)(H,73,76)(H,80,81)(H,82,83)(H,84,85)/b49-27+,50-29+,51-31+,52-33+,53-35+,54-37+,55-39+,56-41+,57-43+,58-45+/t61-,62+,63-,64-,65-,66+,67-,68+,70-,71-/m1/s1
InChI KeyIGGGNUSEBUZFTR-CDDUTUKUSA-N