MiMeDB: Showing metabocard for UDP-2,3-Bis(3-hydroxytetradecanoyl)glucosamine (MMDBc0030102)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:53:58 UTC

Update Date

2022-08-31 17:39:44 UTC

Metabolite ID

MMDBc0030102

Metabolite Identification

Common Name

UDP-2,3-Bis(3-hydroxytetradecanoyl)glucosamine

Description

UDP-2,3-bis(3-hydroxytetradecanoyl)glucosamine is a member of the chemical class known as Sulfanylbenzoic Acid Derivatives. These are benzoic acid derivatives which bear a sulfanyl group (R-SH) attached to the benzene ring.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652303032020332D          

 68 70  0  0  0  0            999 V2000
 9999.4123 9998.7887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.1261 9998.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.8419 9998.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.5558 9998.3750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.2716 9998.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.9854 9998.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.6993 9998.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.4151 9998.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.1289 9998.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.8448 9998.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.5586 9998.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.2724 9998.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.9883 9998.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.7042 9998.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.4201 9998.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.5558 9997.5498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.1261 9997.5498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 9995.441910000.0213    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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10001.557810000.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10008.704210000.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10010.133910000.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.8477 9999.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.987510000.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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10000.841910001.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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10000.126110002.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 18 19  1  0  0  0  0
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 68 23  1  6  0  0  0
 65 62  1  6  0  0  0
 66 25  1  1  0  0  0
 67 24  1  1  0  0  0
M  END


  Mrv1652303032020332D          

 68 70  0  0  0  0            999 V2000
 9999.4123 9998.7887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.1261 9998.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.8419 9998.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.5558 9998.3750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.2716 9998.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.9854 9998.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.6993 9998.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.4151 9998.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.1289 9998.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10006.5586 9998.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
MMDBc0030102

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H77N3O20P2/c1-3-5-7-9-11-13-15-17-19-21-29(48)25-34(51)44-36-40(64-35(52)26-30(49)22-20-18-16-14-12-10-8-6-4-2)38(54)31(27-47)63-42(36)65-68(59,60)66-67(57,58)61-28-32-37(53)39(55)41(62-32)46-24-23-33(50)45-43(46)56/h23-24,29-32,36-42,47-49,53-55H,3-22,25-28H2,1-2H3,(H,44,51)(H,57,58)(H,59,60)(H,45,50,56)/t29-,30-,31-,32-,36-,37-,38-,39-,40-,41-,42-/m1/s1

> <INCHI_KEY>
KOJCFMYSTWNMQW-RUAJDYCTSA-N

> <FORMULA>
C43H77N3O20P2

> <MOLECULAR_WEIGHT>
1018.0271

> <EXACT_MASS>
1017.457564943

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
145

> <JCHEM_AVERAGE_POLARIZABILITY>
105.53568070004015

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-N-[(2R,3R,4R,5S,6R)-2-({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-5-hydroxy-6-(hydroxymethyl)-4-{[(3R)-3-hydroxytetradecanoyl]oxy}oxan-3-yl]-3-hydroxytetradecanimidic acid

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
5.063547259333331

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1725005489435945

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7344326381690132

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6573576101780363

> <JCHEM_POLAR_SURFACE_AREA>
353.9200000000001

> <JCHEM_REFRACTIVITY>
241.0588000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-N-[(2R,3R,4R,5S,6R)-2-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-{[(3R)-3-hydroxytetradecanoyl]oxy}oxan-3-yl]-3-hydroxytetradecanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAR-20         0                                  
HETATM    1  N   UNK     0    8665.5708664.406   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0    8666.9028663.633   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8668.2388664.406   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8669.5718663.633   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8670.9078664.406   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8672.2398663.633   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8673.5728664.406   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8674.9088663.633   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8676.2418664.406   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8677.5778663.633   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8678.9098664.406   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8680.2428663.633   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8681.5788664.406   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8682.9158663.633   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8684.2518664.406   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0    8669.5718662.093   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0    8666.9028662.093   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0    8662.9028665.942   0.000  0.00  0.00           O+0
HETATM   19  P   UNK     0    8661.5678666.710   0.000  0.00  0.00           P+0
HETATM   20  O   UNK     0    8659.8678665.732   0.000  0.00  0.00           O+0
HETATM   21  P   UNK     0    8658.1588666.706   0.000  0.00  0.00           P+0
HETATM   22  O   UNK     0    8656.8248665.938   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0    8655.4908666.706   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0    8654.5428663.236   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0    8651.2028663.251   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0    8648.9968664.398   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0    8646.3248669.019   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0    8657.3908668.041   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0    8658.9308668.041   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0    8660.7998668.049   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0    8662.3408668.049   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0    8668.2388665.942   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0    8669.5758666.710   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8670.9118665.942   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    8672.2438666.710   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8673.5768665.942   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    8674.9128666.710   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    8676.2458665.942   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    8677.5818666.710   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0    8678.9138665.942   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0    8680.2468666.710   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0    8681.5828665.942   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0    8682.9158666.710   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0    8684.2518665.942   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0    8685.5838666.710   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0    8686.9168665.942   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0    8672.2438668.253   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0    8669.5758668.253   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0    8668.2388669.023   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0    8665.5708670.563   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0    8666.9028671.334   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0    8665.5698669.022   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0    8664.2358668.252   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0    8664.2358666.712   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0    8665.5698665.942   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0    8666.9038666.712   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0    8666.9038668.252   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0    8648.9938669.018   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0    8647.6608668.248   0.000  0.00  0.00           C+0
HETATM   60  N   UNK     0    8647.6608666.708   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0    8648.9938665.938   0.000  0.00  0.00           C+0
HETATM   62  N   UNK     0    8650.3278666.708   0.000  0.00  0.00           N+0
HETATM   63  C   UNK     0    8650.3278668.248   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0    8652.9048666.860   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0    8651.6588665.955   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0    8652.1348664.490   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0    8653.6748664.490   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0    8654.1508665.955   0.000  0.00  0.00           C+0
CONECT    1    2   55                                                       
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   16                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16    4                                                            
CONECT   17    2                                                            
CONECT   18   19   54                                                       
CONECT   19   18   20   30   31                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   28   29                                             
CONECT   22   21   23                                                       
CONECT   23   22   68                                                       
CONECT   24   67                                                            
CONECT   25   66                                                            
CONECT   26   61                                                            
CONECT   27   59                                                            
CONECT   28   21                                                            
CONECT   29   21                                                            
CONECT   30   19                                                            
CONECT   31   19                                                            
CONECT   32   33   56                                                       
CONECT   33   32   34   48                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   47                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   35                                                            
CONECT   48   33                                                            
CONECT   49   57                                                            
CONECT   50   51   52                                                       
CONECT   51   50                                                            
CONECT   52   57   53   50                                                  
CONECT   53   52   54                                                       
CONECT   54   55   53   18                                                  
CONECT   55   54   56    1                                                  
CONECT   56   55   57   32                                                  
CONECT   57   52   56   49                                                  
CONECT   58   59   63                                                       
CONECT   59   58   60   27                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   26                                                  
CONECT   62   61   63   65                                                  
CONECT   63   58   62                                                       
CONECT   64   65   68                                                       
CONECT   65   66   64   62                                                  
CONECT   66   65   67   25                                                  
CONECT   67   66   68   24                                                  
CONECT   68   67   64   23                                                  
MASTER        0    0    0    0    0    0    0    0   68    0  140    0
END

Synonyms

Value	Source
UDP-2,3-Bis(3-hydroxymyristoyl)glucosamine	ChEBI
UDP-2,3-Bis[(3R)-3-hydroxymyristoyl]-alpha-D-glucosamine	ChEBI
UDP-2,3-Bis(beta-hydroxymyristoyl)-D-glucosamine	Kegg
UDP-2,3-Bis(3-hydroxytetradecanoyl)-D-glucosamine	Kegg
UDP-2,3-Bis[O-(3R)-3-hydroxymyristoyl]-alpha-D-glucosamine	Kegg
UDP-2,3-Bis[(3R)-3-hydroxymyristoyl]-a-D-glucosamine	Generator
UDP-2,3-Bis[(3R)-3-hydroxymyristoyl]-α-D-glucosamine	Generator
UDP-2,3-Bis(b-hydroxymyristoyl)-D-glucosamine	Generator
UDP-2,3-Bis(β-hydroxymyristoyl)-D-glucosamine	Generator
UDP-2,3-Bis[O-(3R)-3-hydroxymyristoyl]-a-D-glucosamine	Generator
UDP-2,3-Bis[O-(3R)-3-hydroxymyristoyl]-α-D-glucosamine	Generator

Molecular Formula

C₄₃H₇₇N₃O₂₀P₂

Average Mass

1018.0271

Monoisotopic Mass

1017.457564943

IUPAC Name

(3R)-N-[(2R,3R,4R,5S,6R)-2-({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-5-hydroxy-6-(hydroxymethyl)-4-{[(3R)-3-hydroxytetradecanoyl]oxy}oxan-3-yl]-3-hydroxytetradecanimidic acid

Traditional Name

(3R)-N-[(2R,3R,4R,5S,6R)-2-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-{[(3R)-3-hydroxytetradecanoyl]oxy}oxan-3-yl]-3-hydroxytetradecanimidic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC

InChI Identifier

InChI=1S/C43H77N3O20P2/c1-3-5-7-9-11-13-15-17-19-21-29(48)25-34(51)44-36-40(64-35(52)26-30(49)22-20-18-16-14-12-10-8-6-4-2)38(54)31(27-47)63-42(36)65-68(59,60)66-67(57,58)61-28-32-37(53)39(55)41(62-32)46-24-23-33(50)45-43(46)56/h23-24,29-32,36-42,47-49,53-55H,3-22,25-28H2,1-2H3,(H,44,51)(H,57,58)(H,59,60)(H,45,50,56)/t29-,30-,31-,32-,36-,37-,38-,39-,40-,41-,42-/m1/s1

InChI Key

KOJCFMYSTWNMQW-RUAJDYCTSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine nucleotide sugars. These are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleotides

Sub Class

Pyrimidine nucleotide sugars

Direct Parent

Pyrimidine nucleotide sugars

Alternative Parents

Substituents

Pyrimidine nucleotide sugar
Pyrimidine ribonucleoside diphosphate
Acylaminosugar
Saccharolipid
Pentose phosphate
Pentose-5-phosphate
N-acyl-alpha-hexosamine
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Organic pyrophosphate
Beta-hydroxy acid
Fatty acid ester
Monoalkyl phosphate
Pyrimidone
Fatty amide
Hydropyrimidine
Hydroxy acid
Monosaccharide
N-acyl-amine
Organic phosphoric acid derivative
Oxane
Fatty acyl
Phosphoric acid ester
Alkyl phosphate
Pyrimidine
Tetrahydrofuran
Heteroaromatic compound
Vinylogous amide
Secondary carboxylic acid amide
Carboxamide group
Secondary alcohol
Urea
Lactam
Carboxylic acid ester
Carboxylic acid derivative
Azacycle
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organopnictogen compound
Primary alcohol
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

UDP-amino sugar (CHEBI:82845 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.43 g/L	ALOGPS
logP	2.66	ALOGPS
logP	5.06	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	1.73	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	353.92 Å²	ChemAxon
Rotatable Bond Count	36	ChemAxon
Refractivity	241.06 m³·mol⁻¹	ChemAxon
Polarizability	105.54 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

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-2910000101-46860ca31ec971b6dd89	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-2910001100-53f313794898ec8feced	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-3910000100-1158711cf21b4e95e971	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-9822230205-2ea21d2ff53d2b4aa05b	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01vp-8912030614-d3d1eb5aea19bc3f5320	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06tf-5912100000-acba712642beaf0be36e	2015-09-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

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
MMDBr0006983	UDP-2,3-Bis(3-hydroxytetradecanoyl)glucosamine	2,3-Bis(3-hydroxytetradecanoyl)-beta-D-glucosaminyl 1-phosphate	Not Available		VMH	30371894

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	313	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human stool; Human feces; pleural fluid plaque; bal; Cattle ; River trout ; Chicken	Unknown; Metabolic reconstruction
Bacteria	Firmicutes	16	Pig ; Human feces	Metabolic reconstruction
Bacteria	Actinobacteria	88	Human feces; Human pleural fluid plaque; Human dental plaque; Human sputum; Human ; Human nasopharyngeal swab; Human supragingival plaque; Human mucosa; Human subgingival plaque; Human saliva	Metabolic reconstruction
Bacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria	Bacteroidetes	116	Human feces; Human appendix biopsy; Human ; Human stool; Human saliva; Human gastric fluid; Human urine; Human subgingival plaque; Human supragingival plaque	Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Fusobacteria	6	Human feces; Human	Metabolic reconstruction
Bacteria	Synergistetes	2	Human feces	Metabolic reconstruction
Archaea	Euryarchaeota	4		Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction

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
Human Feces	Detected but not Quantified									HMDB

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

C04652

BioCyc ID

OH-MYRISTOYL

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25203769

PDB ID

Not Available

ChEBI ID

82845

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]
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 UDP-2,3-Bis(3-hydroxytetradecanoyl)glucosamine (MMDBc0030102)

MOL for #<Metabolite:0x00007fecec00dc38>

3D MOL for #<Metabolite:0x00007fecec00dc38>

3D SDF for #<Metabolite:0x00007fecec00dc38>

3D-SDF for #<Metabolite:0x00007fecec00dc38>

PDB for #<Metabolite:0x00007fecec00dc38>

3D PDB for #<Metabolite:0x00007fecec00dc38>

SMILES for #<Metabolite:0x00007fecec00dc38>

INCHI for #<Metabolite:0x00007fecec00dc38>

Structure for #<Metabolite:0x00007fecec00dc38>

3D Structure for #<Metabolite:0x00007fecec00dc38>