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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:38:17 UTC

Update Date

2022-11-23 22:29:19 UTC

HMDB ID

HMDB0258278

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sialosyl-Tn saccharide

Description

4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-({3,4,6-trihydroxy-5-[(1-hydroxyethylidene)amino]oxan-2-yl}methoxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone). Based on a literature review very few articles have been published on 4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-({3,4,6-trihydroxy-5-[(1-hydroxyethylidene)amino]oxan-2-yl}methoxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sialosyl-tn saccharide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sialosyl-Tn saccharide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112121382D          

 35 36  0  0  0  0            999 V2000
    2.4706   -4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -5.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -6.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -4.8534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -3.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272   -2.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272   -3.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873   -4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1018   -5.2659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 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
  6 35  1  0  0  0  0
M  END

HMDB0258278
     RDKit          3D
sialosyl-Tn saccharide
 67 68  0  0  0  0  0  0  0  0999 V2000
    7.7310    1.3393    1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8910    0.1316    0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0014   -1.1605   -1.6164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0316   -0.2766   -1.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5646    0.6794   -2.9320 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6855    1.3273    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3099    2.4518   -0.2623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1793    3.3321    0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0
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M  END


  Mrv1652309112121382D          

 35 36  0  0  0  0            999 V2000
    2.4706   -4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -5.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -6.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -4.8534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -3.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272   -2.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272   -3.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873   -4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3272   -6.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 24 33  1  0  0  0  0
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  6 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258278

> <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(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H32N2O14/c1-6(23)20-11-8(25)3-19(18(31)32,35-16(11)13(27)9(26)4-22)33-5-10-14(28)15(29)12(17(30)34-10)21-7(2)24/h8-17,22,25-30H,3-5H2,1-2H3,(H,20,23)(H,21,24)(H,31,32)

> <INCHI_KEY>
CZOGCRVBCLRHQJ-UHFFFAOYSA-N

> <FORMULA>
C19H32N2O14

> <MOLECULAR_WEIGHT>
512.465

> <EXACT_MASS>
512.185353718

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
48.08664071631663

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-acetamido-2-[(5-acetamido-3,4,6-trihydroxyoxan-2-yl)methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.79

> <JCHEM_LOGP>
-5.622808358333332

> <ALOGPS_LOGS>
-0.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.501020401599435

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9858058616262406

> <JCHEM_PKA_STRONGEST_BASIC>
-3.517053152279243

> <JCHEM_POLAR_SURFACE_AREA>
264.79999999999995

> <JCHEM_REFRACTIVITY>
107.29599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.97e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-acetamido-2-[(5-acetamido-3,4,6-trihydroxyoxan-2-yl)methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258278
     RDKit          3D
sialosyl-Tn saccharide
 67 68  0  0  0  0  0  0  0  0999 V2000
    7.7310    1.3393    1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8910    0.1316    0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3942   -0.9943    1.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124    0.2439    0.6918 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6692   -0.9163    0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4775   -0.8339    1.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1134    0.4815    1.7984 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433   -1.5793    1.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7279   -0.7678    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842   -1.6658   -0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -1.1605   -1.6164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0316   -0.2766   -1.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513   -0.1260   -2.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5646    0.6794   -2.9320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955   -0.8899   -3.7988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6594    1.0921   -0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1767    1.4141    0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7426    2.6672    0.8554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6855    1.3273    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3099    2.4518   -0.2623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1793    3.3321    0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8413    4.5006   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3765    3.0939    1.6891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0243   -0.0102   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8845   -0.7257    0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1747   -1.0168    1.9739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5610   -1.9492    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2897   -1.6959   -0.8651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6120   -3.1056    0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4086   -4.2383   -0.1302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9881   -0.8070   -0.5636 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8187   -0.2182   -0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4154   -0.1945   -2.1732 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0757   -1.0606   -0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8363   -2.3940   -1.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3817    1.2234    1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0971    2.2360    1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3533    1.4678    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0845    1.1764    0.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788   -1.8340    0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7920   -1.3297    2.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526    0.8848    2.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2761   -0.0015    0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860   -2.3473    0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4887   -2.4096   -1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7751   -1.8038   -3.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1535    1.8837   -1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4250    1.3484   -1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733    0.7015    1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4443    3.0004    1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9962    1.3638    1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1831    2.6988   -1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9472    4.4809    0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4843    5.4556    0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7086    4.5168   -1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6909    0.1705   -1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7164   -0.0286    1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6440   -0.7988    2.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3448   -2.2967    1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6120   -0.7615   -0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9089   -2.9265   -0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0555   -3.2177    1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9072   -5.0430    0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0997    0.8109   -0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3461   -1.1266   -2.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7935   -0.6236   -1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4583   -2.9989   -0.5992 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 24 31  1  0
  9 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34  5  1  0
 31 12  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 22 53  1  0
 22 54  1  0
 22 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
 29 62  1  0
 30 63  1  0
 32 64  1  0
 33 65  1  0
 34 66  1  0
 35 67  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       4.612  -9.060   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.278  -9.830   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.278 -11.370   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       1.944  -9.060   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.944  -7.520   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.278  -6.750   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.278  -5.210   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.944  -4.440   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.611  -5.210   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.611  -6.750   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.723  -7.520   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.723  -9.060   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.611  -9.830   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.611 -11.370   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -2.057  -9.830   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.057  -6.750   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.851  -1.774   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.206  -3.026   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.221  -3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.318  -3.026   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.041  -1.667   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.580  -1.613   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.303  -0.253   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.487   1.053   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.948   0.999   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.225  -0.361   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.131   2.305   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      -3.210   2.413   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      -2.394   3.719   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.117   5.078   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.854   3.665   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.842  -0.199   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -3.396  -2.919   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.612  -7.520   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   35                                                  
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                                                            
CONECT   35    6                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   72    0
END

COMPND    HMDB0258278
HETATM    1  C1  UNL     1       7.731   1.339   1.052  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.891   0.132   0.976  1.00  0.00           C  
HETATM    3  O1  UNL     1       7.394  -0.994   1.162  1.00  0.00           O  
HETATM    4  N1  UNL     1       5.512   0.244   0.692  1.00  0.00           N  
HETATM    5  C3  UNL     1       4.669  -0.916   0.611  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.478  -0.834   1.560  1.00  0.00           C  
HETATM    7  O2  UNL     1       3.113   0.481   1.798  1.00  0.00           O  
HETATM    8  O3  UNL     1       2.443  -1.579   1.001  1.00  0.00           O  
HETATM    9  C5  UNL     1       1.728  -0.768   0.069  1.00  0.00           C  
HETATM   10  C6  UNL     1       0.784  -1.666  -0.690  1.00  0.00           C  
HETATM   11  O4  UNL     1      -0.001  -1.161  -1.616  1.00  0.00           O  
HETATM   12  C7  UNL     1      -1.032  -0.277  -1.398  1.00  0.00           C  
HETATM   13  C8  UNL     1      -1.651  -0.126  -2.756  1.00  0.00           C  
HETATM   14  O5  UNL     1      -2.565   0.679  -2.932  1.00  0.00           O  
HETATM   15  O6  UNL     1      -1.196  -0.890  -3.799  1.00  0.00           O  
HETATM   16  C9  UNL     1      -0.659   1.092  -0.953  1.00  0.00           C  
HETATM   17  C10 UNL     1      -1.177   1.414   0.428  1.00  0.00           C  
HETATM   18  O7  UNL     1      -0.743   2.667   0.855  1.00  0.00           O  
HETATM   19  C11 UNL     1      -2.686   1.327   0.382  1.00  0.00           C  
HETATM   20  N2  UNL     1      -3.310   2.452  -0.262  1.00  0.00           N  
HETATM   21  C12 UNL     1      -4.179   3.332   0.477  1.00  0.00           C  
HETATM   22  C13 UNL     1      -4.841   4.501  -0.149  1.00  0.00           C  
HETATM   23  O8  UNL     1      -4.376   3.094   1.689  1.00  0.00           O  
HETATM   24  C14 UNL     1      -3.024  -0.010  -0.226  1.00  0.00           C  
HETATM   25  C15 UNL     1      -3.885  -0.726   0.844  1.00  0.00           C  
HETATM   26  O9  UNL     1      -3.175  -1.017   1.974  1.00  0.00           O  
HETATM   27  C16 UNL     1      -4.561  -1.949   0.297  1.00  0.00           C  
HETATM   28  O10 UNL     1      -5.290  -1.696  -0.865  1.00  0.00           O  
HETATM   29  C17 UNL     1      -3.612  -3.106   0.169  1.00  0.00           C  
HETATM   30  O11 UNL     1      -4.409  -4.238  -0.130  1.00  0.00           O  
HETATM   31  O12 UNL     1      -1.988  -0.807  -0.564  1.00  0.00           O  
HETATM   32  C18 UNL     1       2.819  -0.218  -0.840  1.00  0.00           C  
HETATM   33  O13 UNL     1       2.415  -0.195  -2.173  1.00  0.00           O  
HETATM   34  C19 UNL     1       4.076  -1.061  -0.786  1.00  0.00           C  
HETATM   35  O14 UNL     1       3.836  -2.394  -1.084  1.00  0.00           O  
HETATM   36  H1  UNL     1       8.382   1.223   1.959  1.00  0.00           H  
HETATM   37  H2  UNL     1       7.097   2.236   1.249  1.00  0.00           H  
HETATM   38  H3  UNL     1       8.353   1.468   0.142  1.00  0.00           H  
HETATM   39  H4  UNL     1       5.085   1.176   0.536  1.00  0.00           H  
HETATM   40  H5  UNL     1       5.279  -1.834   0.803  1.00  0.00           H  
HETATM   41  H6  UNL     1       3.792  -1.330   2.501  1.00  0.00           H  
HETATM   42  H7  UNL     1       3.753   0.885   2.437  1.00  0.00           H  
HETATM   43  H8  UNL     1       1.276  -0.002   0.690  1.00  0.00           H  
HETATM   44  H9  UNL     1       0.286  -2.347   0.058  1.00  0.00           H  
HETATM   45  H10 UNL     1       1.489  -2.410  -1.206  1.00  0.00           H  
HETATM   46  H11 UNL     1      -0.775  -1.804  -3.690  1.00  0.00           H  
HETATM   47  H12 UNL     1      -1.154   1.884  -1.608  1.00  0.00           H  
HETATM   48  H13 UNL     1       0.425   1.348  -1.077  1.00  0.00           H  
HETATM   49  H14 UNL     1      -0.873   0.702   1.216  1.00  0.00           H  
HETATM   50  H15 UNL     1      -1.444   3.000   1.485  1.00  0.00           H  
HETATM   51  H16 UNL     1      -2.996   1.364   1.472  1.00  0.00           H  
HETATM   52  H17 UNL     1      -3.183   2.699  -1.251  1.00  0.00           H  
HETATM   53  H18 UNL     1      -5.947   4.481   0.035  1.00  0.00           H  
HETATM   54  H19 UNL     1      -4.484   5.456   0.289  1.00  0.00           H  
HETATM   55  H20 UNL     1      -4.709   4.517  -1.244  1.00  0.00           H  
HETATM   56  H21 UNL     1      -3.691   0.170  -1.117  1.00  0.00           H  
HETATM   57  H22 UNL     1      -4.716  -0.029   1.157  1.00  0.00           H  
HETATM   58  H23 UNL     1      -3.644  -0.799   2.827  1.00  0.00           H  
HETATM   59  H24 UNL     1      -5.345  -2.297   1.041  1.00  0.00           H  
HETATM   60  H25 UNL     1      -5.612  -0.762  -0.847  1.00  0.00           H  
HETATM   61  H26 UNL     1      -2.909  -2.927  -0.680  1.00  0.00           H  
HETATM   62  H27 UNL     1      -3.056  -3.218   1.098  1.00  0.00           H  
HETATM   63  H28 UNL     1      -3.907  -5.043   0.156  1.00  0.00           H  
HETATM   64  H29 UNL     1       3.100   0.811  -0.567  1.00  0.00           H  
HETATM   65  H30 UNL     1       2.346  -1.127  -2.542  1.00  0.00           H  
HETATM   66  H31 UNL     1       4.793  -0.624  -1.482  1.00  0.00           H  
HETATM   67  H32 UNL     1       4.458  -2.999  -0.599  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    3    4
CONECT    4    5   39
CONECT    5    6   34   40
CONECT    6    7    8   41
CONECT    7   42
CONECT    8    9
CONECT    9   10   32   43
CONECT   10   11   44   45
CONECT   11   12
CONECT   12   13   16   31
CONECT   13   14   14   15
CONECT   15   46
CONECT   16   17   47   48
CONECT   17   18   19   49
CONECT   18   50
CONECT   19   20   24   51
CONECT   20   21   52
CONECT   21   22   23   23
CONECT   22   53   54   55
CONECT   24   25   31   56
CONECT   25   26   27   57
CONECT   26   58
CONECT   27   28   29   59
CONECT   28   60
CONECT   29   30   61   62
CONECT   30   63
CONECT   32   33   34   64
CONECT   33   65
CONECT   34   35   66
CONECT   35   67
END

HMDB0258278
     RDKit          3D
sialosyl-Tn saccharide
 67 68  0  0  0  0  0  0  0  0999 V2000
    7.7310    1.3393    1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8910    0.1316    0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3942   -0.9943    1.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124    0.2439    0.6918 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6692   -0.9163    0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4775   -0.8339    1.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1134    0.4815    1.7984 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433   -1.5793    1.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7279   -0.7678    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842   -1.6658   -0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -1.1605   -1.6164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0316   -0.2766   -1.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513   -0.1260   -2.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5646    0.6794   -2.9320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955   -0.8899   -3.7988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6594    1.0921   -0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1767    1.4141    0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7426    2.6672    0.8554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6855    1.3273    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3099    2.4518   -0.2623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1793    3.3321    0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8413    4.5006   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3765    3.0939    1.6891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0243   -0.0102   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8845   -0.7257    0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1747   -1.0168    1.9739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5610   -1.9492    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2897   -1.6959   -0.8651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6120   -3.1056    0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4086   -4.2383   -0.1302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9881   -0.8070   -0.5636 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8187   -0.2182   -0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4154   -0.1945   -2.1732 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0757   -1.0606   -0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8363   -2.3940   -1.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3817    1.2234    1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0971    2.2360    1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3533    1.4678    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0845    1.1764    0.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788   -1.8340    0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7920   -1.3297    2.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526    0.8848    2.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2761   -0.0015    0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860   -2.3473    0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4887   -2.4096   -1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7751   -1.8038   -3.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1535    1.8837   -1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4250    1.3484   -1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733    0.7015    1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4443    3.0004    1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9962    1.3638    1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1831    2.6988   -1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9472    4.4809    0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4843    5.4556    0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7086    4.5168   -1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6909    0.1705   -1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7164   -0.0286    1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6440   -0.7988    2.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3448   -2.2967    1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6120   -0.7615   -0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9089   -2.9265   -0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0555   -3.2177    1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9072   -5.0430    0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0997    0.8109   -0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3461   -1.1266   -2.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7935   -0.6236   -1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4583   -2.9989   -0.5992 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 24 31  1  0
  9 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34  5  1  0
 31 12  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 22 53  1  0
 22 54  1  0
 22 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
 29 62  1  0
 30 63  1  0
 32 64  1  0
 33 65  1  0
 34 66  1  0
 35 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Hydroxy-5-[(1-hydroxyethylidene)amino]-2-({3,4,6-trihydroxy-5-[(1-hydroxyethylidene)amino]oxan-2-yl}methoxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate	Generator

Chemical Formula

C₁₉H₃₂N₂O₁₄

Average Molecular Weight

512.465

Monoisotopic Molecular Weight

512.185353718

IUPAC Name

5-acetamido-2-[(5-acetamido-3,4,6-trihydroxyoxan-2-yl)methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

Traditional Name

5-acetamido-2-[(5-acetamido-3,4,6-trihydroxyoxan-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(O)C1O

InChI Identifier

InChI=1S/C19H32N2O14/c1-6(23)20-11-8(25)3-19(18(31)32,35-16(11)13(27)9(26)4-22)33-5-10-14(28)15(29)12(17(30)34-10)21-7(2)24/h8-17,22,25-30H,3-5H2,1-2H3,(H,20,23)(H,21,24)(H,31,32)

InChI Key

CZOGCRVBCLRHQJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Naphthoquinone
Aromatic monoterpenoid
Bicyclic monoterpenoid
Monoterpenoid
Aryl ketone
Quinone
1-hydroxy-2-unsubstituted benzenoid
Vinylogous acid
Ketone
Secondary alcohol
Hydrocarbon derivative
Alcohol
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

a secondary metabolite (CPD-9322 )
a quinone (CPD-9322 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

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	-2.8	ALOGPS
logP	-5.6	ChemAxon
logS	-0.76	ALOGPS
pKa (Strongest Acidic)	2.99	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	264.8 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	107.3 m³·mol⁻¹	ChemAxon
Polarizability	48.09 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	204.479	30932474
DeepCCS	[M-H]-	202.113	30932474
DeepCCS	[M-2H]-	234.999	30932474
DeepCCS	[M+Na]+	210.564	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
sialosyl-Tn saccharide	CC(=O)NC1C(O)OC(COC2(CC(O)C(NC(C)=O)C(O2)C(O)C(O)CO)C(O)=O)C(O)C1O	4384.8	Standard polar	33892256
sialosyl-Tn saccharide	CC(=O)NC1C(O)OC(COC2(CC(O)C(NC(C)=O)C(O2)C(O)C(O)CO)C(O)=O)C(O)C1O	3509.5	Standard non polar	33892256
sialosyl-Tn saccharide	CC(=O)NC1C(O)OC(COC2(CC(O)C(NC(C)=O)C(O2)C(O)C(O)CO)C(O)=O)C(O)C1O	4436.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
sialosyl-Tn saccharide,3TBDMS,isomer #117	CC(=O)NC1C(O)OC(COC2(C(=O)O)CC(O)C(N(C(C)=O)[Si](C)(C)C(C)(C)C)C(C(O)C(O)CO)O2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4591.8	Semi standard non polar	33892256
sialosyl-Tn saccharide,3TBDMS,isomer #117	CC(=O)NC1C(O)OC(COC2(C(=O)O)CC(O)C(N(C(C)=O)[Si](C)(C)C(C)(C)C)C(C(O)C(O)CO)O2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4295.7	Standard non polar	33892256
sialosyl-Tn saccharide,3TBDMS,isomer #117	CC(=O)NC1C(O)OC(COC2(C(=O)O)CC(O)C(N(C(C)=O)[Si](C)(C)C(C)(C)C)C(C(O)C(O)CO)O2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5911.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sialosyl-Tn saccharide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sialosyl-Tn saccharide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sialosyl-Tn saccharide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sialosyl-Tn saccharide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sialosyl-Tn saccharide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sialosyl-Tn saccharide GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sialosyl-Tn saccharide GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sialosyl-Tn saccharide GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sialosyl-Tn saccharide GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sialosyl-Tn saccharide GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sialosyl-Tn saccharide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sialosyl-Tn saccharide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sialosyl-Tn saccharide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sialosyl-Tn saccharide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sialosyl-Tn saccharide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sialosyl-Tn saccharide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sialosyl-Tn saccharide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sialosyl-Tn saccharide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sialosyl-Tn saccharide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sialosyl-Tn saccharide GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sialosyl-Tn saccharide GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sialosyl-Tn saccharide GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sialosyl-Tn saccharide GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sialosyl-Tn saccharide GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sialosyl-Tn saccharide GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

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

4242873

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5065953

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Sialosyl-Tn saccharide (HMDB0258278)

MOL for HMDB0258278 (Sialosyl-Tn saccharide)

3D MOL for HMDB0258278 (Sialosyl-Tn saccharide)

3D SDF for HMDB0258278 (Sialosyl-Tn saccharide)

3D-SDF for HMDB0258278 (Sialosyl-Tn saccharide)

PDB for HMDB0258278 (Sialosyl-Tn saccharide)

3D PDB for HMDB0258278 (Sialosyl-Tn saccharide)

SMILES for HMDB0258278 (Sialosyl-Tn saccharide)

INCHI for HMDB0258278 (Sialosyl-Tn saccharide)

Structure for HMDB0258278 (Sialosyl-Tn saccharide)

3D Structure for HMDB0258278 (Sialosyl-Tn saccharide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra