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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2022-09-09 20:03:30 UTC

Update Date

2022-09-22 18:34:44 UTC

HMDB ID

HMDB0341265

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3'-a-sialyl-N-acetyllactosamine

Description

Based on a literature review very few articles have been published on 3'-a-sialyl-N-acetyllactosamine.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309092222412D          

 46 48  0  0  0  0            999 V2000
    0.6044   -5.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100   -6.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100   -7.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245   -5.8038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245   -4.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100   -4.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100   -3.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245   -3.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390   -3.7413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390   -4.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2534   -4.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2534   -5.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390   -6.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390   -7.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9679   -6.2163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9679   -4.5663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372   -2.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744   -1.9007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873   -2.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118   -2.6004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0363   -2.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4236   -1.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2481   -1.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6354   -1.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1983   -0.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738   -0.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9864   -1.1435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9366    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5856    0.3422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1484    1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3239    1.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5357    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4599   -1.0571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6853   -2.5140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5098   -2.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9470   -3.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7715   -3.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1588   -2.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7216   -1.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8971   -1.7568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1089   -0.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9334   -0.9707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9833   -2.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2087   -3.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5597   -3.9133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6044   -4.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  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
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
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 11 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 24 33  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 43  1  0  0  0  0
 37 44  1  0  0  0  0
 36 45  1  0  0  0  0
  6 46  1  0  0  0  0
M  END


  Mrv1652309092222412D          

 46 48  0  0  0  0            999 V2000
    0.6044   -5.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100   -6.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100   -7.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245   -5.8038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245   -4.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100   -4.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100   -3.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245   -3.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390   -3.7413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390   -4.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2534   -4.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2534   -5.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390   -6.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390   -7.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9679   -6.2163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9679   -4.5663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372   -2.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744   -1.9007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873   -2.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118   -2.6004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0363   -2.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4236   -1.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2481   -1.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6354   -1.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1983   -0.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738   -0.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9864   -1.1435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9366    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5856    0.3422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1484    1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3239    1.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5357    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4599   -1.0571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6853   -2.5140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5098   -2.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9470   -3.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7715   -3.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1588   -2.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7216   -1.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8971   -1.7568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1089   -0.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9334   -0.9707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9833   -2.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2087   -3.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5597   -3.9133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6044   -4.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  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
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 24 33  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 43  1  0  0  0  0
 37 44  1  0  0  0  0
 36 45  1  0  0  0  0
  6 46  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341265

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NC1C(O)OC(COC2(CC(O)C(NC(C)=O)C(O2)C(O)C(O)CO)C(O)=O)C(OC2OC(CO)C(O)C(O)C2O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H42N2O19/c1-7(30)26-13-9(32)3-25(24(40)41,46-21(13)15(34)10(33)4-28)42-6-12-20(17(36)14(22(39)43-12)27-8(2)31)45-23-19(38)18(37)16(35)11(5-29)44-23/h9-23,28-29,32-39H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,40,41)

> <INCHI_KEY>
RRDMCPTVCFRTCT-UHFFFAOYSA-N

> <FORMULA>
C25H42N2O19

> <MOLECULAR_WEIGHT>
674.606

> <EXACT_MASS>
674.23817714

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
62.89325143060273

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-acetamido-2-[(5-acetamido-4,6-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

> <JCHEM_LOGP>
-7.3936440039999995

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.442439062058673

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8603571595618353

> <JCHEM_PKA_STRONGEST_BASIC>
-3.63261286005795

> <JCHEM_POLAR_SURFACE_AREA>
343.95

> <JCHEM_REFRACTIVITY>
139.7093

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-acetamido-2-[(5-acetamido-4,6-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       1.128 -10.834   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.205 -11.604   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.205 -13.144   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      -1.539 -10.834   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -1.539  -9.294   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.205  -8.524   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.205  -6.984   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.539  -6.214   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.873  -6.984   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.873  -8.524   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.206  -9.294   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.206 -10.834   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.873 -11.604   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.873 -13.144   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -5.540 -11.604   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -5.540  -8.524   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.816  -4.854   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.632  -3.548   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.723  -4.800   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.262  -4.854   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.801  -4.800   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.524  -3.441   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.063  -3.387   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.786  -2.027   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.970  -0.721   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.431  -0.775   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.708  -2.135   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -3.615   0.531   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      -6.693   0.639   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      -5.877   1.945   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.338   1.891   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.600   3.304   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -8.325  -1.973   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -6.879  -4.693   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -8.418  -4.639   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.234  -5.945   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -10.773  -5.891   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -11.496  -4.532   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.680  -3.226   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -9.141  -3.279   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -11.403  -1.866   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -12.942  -1.812   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -13.035  -4.478   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -11.590  -7.197   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -8.511  -7.305   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       1.128  -9.294   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7   46                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   17   20                                             
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12                                                            
CONECT   16   11                                                            
CONECT   17    8   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    8   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24   34                                                  
CONECT   24   23   25   33                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   22                                                       
CONECT   28   26                                                            
CONECT   29   25   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   24                                                            
CONECT   34   23   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37   45                                                  
CONECT   37   36   38   44                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39   35                                                       
CONECT   41   39   42                                                       
CONECT   42   41                                                            
CONECT   43   38                                                            
CONECT   44   37                                                            
CONECT   45   36                                                            
CONECT   46    6                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₄₂N₂O₁₉

Average Molecular Weight

674.606

Monoisotopic Molecular Weight

674.23817714

IUPAC Name

5-acetamido-2-[(5-acetamido-4,6-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

Traditional Name

5-acetamido-2-[(5-acetamido-4,6-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(=O)NC1C(O)OC(COC2(CC(O)C(NC(C)=O)C(O2)C(O)C(O)CO)C(O)=O)C(OC2OC(CO)C(O)C(O)C2O)C1O

InChI Identifier

InChI=1S/C25H42N2O19/c1-7(30)26-13-9(32)3-25(24(40)41,46-21(13)15(34)10(33)4-28)42-6-12-20(17(36)14(22(39)43-12)27-8(2)31)45-23-19(38)18(37)16(35)11(5-29)44-23/h9-23,28-29,32-39H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,40,41)

InChI Key

RRDMCPTVCFRTCT-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-7.4	ChemAxon
pKa (Strongest Acidic)	2.86	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	343.95 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	139.71 m³·mol⁻¹	ChemAxon
Polarizability	62.89 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

Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75081805

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simon-Manso Y, Marupaka R, Yan X, Liang Y, Telu KH, Mirokhin Y, Stein SE: Mass Spectrometry Fingerprints of Small-Molecule Metabolites in Biofluids: Building a Spectral Library of Recurrent Spectra for Urine Analysis. Anal Chem. 2019 Sep 17;91(18):12021-12029. doi: 10.1021/acs.analchem.9b02977. Epub 2019 Aug 30. [PubMed:31424920 ]

Showing metabocard for 3'-a-sialyl-N-acetyllactosamine (HMDB0341265)

MOL for HMDB0341265 (3'-a-sialyl-N-acetyllactosamine)

3D MOL for HMDB0341265 (3'-a-sialyl-N-acetyllactosamine)

3D SDF for HMDB0341265 (3'-a-sialyl-N-acetyllactosamine)

3D-SDF for HMDB0341265 (3'-a-sialyl-N-acetyllactosamine)

PDB for HMDB0341265 (3'-a-sialyl-N-acetyllactosamine)

3D PDB for HMDB0341265 (3'-a-sialyl-N-acetyllactosamine)

SMILES for HMDB0341265 (3'-a-sialyl-N-acetyllactosamine)

INCHI for HMDB0341265 (3'-a-sialyl-N-acetyllactosamine)

Structure for HMDB0341265 (3'-a-sialyl-N-acetyllactosamine)

3D Structure for HMDB0341265 (3'-a-sialyl-N-acetyllactosamine)

Predicted Kovats Retention Indices