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Showing metabocard for Sialyllacto-N-tetraose c (HMDB0006631)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2007-05-28 10:43:19 UTC
Update Date2021-09-14 15:46:21 UTC
HMDB IDHMDB0006631
Secondary Accession Numbers
  • HMDB06631
Metabolite Identification
Common NameSialyllacto-N-tetraose c
DescriptionSialyllacto-N-tetraose c is a sialylated oligosaccharide normally occurring in human breast milk. Sialylated oligosaccharides are important components of glycoproteins and glycolipids and also occur as free oligosaccharides in several body fluids. In human milk, both free and bound sialylated oligosaccharides have potential biological activity and are known to inhibit viral infection. The acidic oligosaccharides of human milk are predominantly sialyloligosaccharides. Pathogens that bind sialic acid-containing glycans on their host mucosal surfaces may be inhibited by human milk sialyloligosaccharides. Sialyl oligosaccharides of human milk/colostrum are generally believed to be of biological significance, for example providing precursors for biosynthesis of brain. The levels of sialyllacto-N-tetraose are higher on day 3 than on day 1. These results are consistent with the view that during the first 3 d of lactation, the concentration of sialyl oligosaccharides in human colostrum change in accordance with the physiological demands of newborn infants. (PMID: 9426699 , 2318868 ; 10683228, 1778981, 17761135, 17587674).
Structure
Data?1582752398
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006631 (Sialyllacto-N-tetraose c)


  Mrv0541 02231220472D          

 68 71  0  0  0  0            999 V2000
   17.9569   -8.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5280  -10.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0006631 (Sialyllacto-N-tetraose c)

HMDB0006631
     RDKit          3D
Sialyllacto-N-tetraose c
130133  0  0  0  0  0  0  0  0999 V2000
    1.9663   -0.7171   -3.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708   -1.6956   -2.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9499   -2.7526   -2.7450 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265   -1.2729   -0.9784 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6352   -1.7522    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841   -0.7026    0.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4784   -0.2517    0.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4534    0.4598    0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4547    1.8565    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    2.6971    0.8247 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7534    1.6914   -1.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4196    2.9376   -1.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6813    2.8237   -3.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4926    0.4378   -0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6774   -0.1488   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7518   -1.3549    0.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5132    0.9777    0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5629    1.0278    1.8213 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0837   -0.7155   -2.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3177   -0.2693   -2.9647 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0306   -2.2372   -2.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0037   -1.2668   -2.7725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7100   -2.4023   -1.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7682   -3.2262   -2.8288 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1150   -3.3644   -0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2189   -4.4348   -0.5818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8613   -0.3225   -0.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0604    2.3246    1.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3479    2.9118    1.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9262    1.3750    2.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0010    1.3125    3.3767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3898    0.0032    2.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7420   -0.6288    3.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3277   -1.9790    1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4220   -2.5531    0.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9052   -0.2038   -3.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3903    0.0993   -2.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219   -1.2060   -4.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091   -0.2852   -0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389   -2.7022    0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -0.6747    1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1994    0.5968    1.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4791    2.3330    0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0076    3.2434    1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7665    1.6332   -1.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3416    3.1704   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7637    3.8491   -1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355    2.7246   -3.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8988    1.4502   -0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6324    1.1153   -1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6940    0.0329   -0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0006631 (Sialyllacto-N-tetraose c)


  Mrv0541 02231220472D          

 68 71  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0006631

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NC1C(O)C(OC2OC(COC3(CC(O)C(NC(C)=O)C(O3)C(O)C(O)CO)C(O)=O)C(O)C(O)C2O)C(CO)OC1OC1C(O)C(CO)OC(OC(C(O)CO)C(O)C(O)C=O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H62N2O29/c1-10(45)38-19-12(47)3-37(36(59)60,68-31(19)22(52)14(49)5-41)61-9-18-23(53)26(56)27(57)34(64-18)66-30-17(8-44)63-33(20(25(30)55)39-11(2)46)67-32-24(54)16(7-43)62-35(28(32)58)65-29(15(50)6-42)21(51)13(48)4-40/h4,12-35,41-44,47-58H,3,5-9H2,1-2H3,(H,38,45)(H,39,46)(H,59,60)

> <INCHI_KEY>
SXMGGNXBTZBGLU-UHFFFAOYSA-N

> <FORMULA>
C37H62N2O29

> <MOLECULAR_WEIGHT>
998.8842

> <EXACT_MASS>
998.343824032

> <JCHEM_ACCEPTOR_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
92.59044554204782

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.17

> <JCHEM_LOGP>
-11.571136640333332

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.436319706984348

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.892789339708787

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6887572997661087

> <JCHEM_POLAR_SURFACE_AREA>
510.09000000000003

> <JCHEM_REFRACTIVITY>
205.95809999999986

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.26e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0006631 (Sialyllacto-N-tetraose c)

HMDB0006631
     RDKit          3D
Sialyllacto-N-tetraose c
130133  0  0  0  0  0  0  0  0999 V2000
    1.9663   -0.7171   -3.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708   -1.6956   -2.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9499   -2.7526   -2.7450 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265   -1.2729   -0.9784 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6352   -1.7522    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841   -0.7026    0.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4784   -0.2517    0.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4534    0.4598    0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4547    1.8565    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    2.6971    0.8247 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7534    1.6914   -1.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4196    2.9376   -1.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6813    2.8237   -3.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4886    0.5488   -1.4683 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4926    0.4378   -0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4413   -0.4691   -0.8216 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6602   -0.0258   -1.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6774   -0.1488   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7518   -1.3549    0.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5132    0.9777    0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5629    1.0278    1.8213 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0837   -0.7155   -2.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3177   -0.2693   -2.9647 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0306   -2.2372   -2.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0046   -2.7610   -1.5546 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9408   -2.8911   -3.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5957   -3.8488   -4.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8505   -0.0585    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8115   -1.4555    0.8471 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6001    0.5197    0.9712 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987    0.3502    2.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3240    1.5754    2.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    1.3786    3.7725 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7259   -0.7387    1.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3144   -0.2539    1.1160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3009    0.5072    1.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1902    0.5779    0.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0119    1.6284    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4815    1.3634   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2140    0.8059    0.5870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5833    0.5909    0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0726    0.2294    1.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2349    0.4603    2.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2517   -0.4014    2.6705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2810    1.8560   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6119    1.6581   -0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5339    2.4715    0.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1609    0.2750   -0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4260    0.2057   -0.1142 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6063    0.1337    0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8615    0.7369   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8220   -0.4010    1.6420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1902   -0.7953   -0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2954   -1.9172   -1.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0037   -1.2668   -2.7725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7100   -2.4023   -1.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7682   -3.2262   -2.8288 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1150   -3.3644   -0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2189   -4.4348   -0.5818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8613   -0.3225   -0.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0604    2.3246    1.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3479    2.9118    1.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9262    1.3750    2.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0010    1.3125    3.3767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3898    0.0032    2.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7420   -0.6288    3.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3277   -1.9790    1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4220   -2.5531    0.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9052   -0.2038   -3.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3903    0.0993   -2.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219   -1.2060   -4.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091   -0.2852   -0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389   -2.7022    0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -0.6747    1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1994    0.5968    1.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4791    2.3330    0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0076    3.2434    1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7665    1.6332   -1.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3416    3.1704   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7637    3.8491   -1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355    2.7246   -3.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8988    1.4502   -0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6324    1.1153   -1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6940    0.0329   -0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9551   -1.3716    1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5170    1.9743    0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482    0.9686    1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2573    1.6161    1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2893   -0.4726   -3.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0900   -0.5940   -2.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0370   -2.4219   -1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8624   -3.6662   -1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2248   -2.5013   -4.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3850    0.3085    1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6253   -1.7136    1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275   -0.1807    2.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    2.0820    3.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9358    2.3856    2.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604    0.9195    4.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4844   -0.8783    2.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6379    2.4000   -0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0006631 (Sialyllacto-N-tetraose c)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      33.520 -15.649   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      30.852 -18.729   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      36.187 -15.649   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      30.852 -21.396   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      31.828 -26.167   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      32.392 -24.064   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      36.187 -11.029   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      33.520 -20.269   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      33.520 -11.029   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      27.772 -18.729   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      27.772 -24.064   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      38.854 -14.109   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      26.232 -21.396   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      35.830 -28.477   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      33.520 -14.109   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      30.495 -30.017   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      30.852 -14.109   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      29.161 -26.167   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      38.854  -9.489   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      35.472 -24.064   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      33.162 -22.730   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      37.521 -16.419   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      26.494 -27.707   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      30.852  -9.489   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      36.187  -9.489   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      35.830 -30.017   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      33.520  -6.409   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      36.187  -6.409   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      29.518  -7.179   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0      36.187 -18.729   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      33.162 -30.017   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      32.186 -17.959   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      33.520 -18.729   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      34.853 -17.959   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      34.853 -16.419   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      32.186 -16.419   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      36.187 -14.109   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      30.082 -20.063   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      33.162 -28.477   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      30.082 -22.730   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      31.828 -27.707   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      28.542 -20.063   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      33.162 -25.397   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      28.542 -22.730   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      27.772 -21.396   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      37.521 -13.339   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      34.496 -27.707   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      34.853 -13.339   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      34.496 -26.167   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      37.521 -11.799   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      34.853 -11.799   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      30.852 -24.064   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      30.495 -28.477   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      30.852 -15.649   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      29.161 -27.707   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      38.854 -11.029   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      33.932 -24.064   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      33.520  -9.489   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      37.521 -17.959   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      27.828 -28.477   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      32.186  -8.719   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      34.853  -8.719   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      34.496 -30.787   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      38.854 -18.729   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      32.186  -7.179   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      34.853  -7.179   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      34.496 -32.327   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      30.852  -6.409   0.000  0.00  0.00           C+0
CONECT    1   35   36                                                       
CONECT    2   32   38                                                       
CONECT    3   35   37                                                       
CONECT    4   38   40                                                       
CONECT    5   41   43                                                       
CONECT    6   43   52                                                       
CONECT    7   50   51                                                       
CONECT    8   33                                                            
CONECT    9   51   58                                                       
CONECT   10   42                                                            
CONECT   11   44                                                            
CONECT   12   46                                                            
CONECT   13   45                                                            
CONECT   14   47                                                            
CONECT   15   48                                                            
CONECT   16   53                                                            
CONECT   17   54                                                            
CONECT   18   55                                                            
CONECT   19   56                                                            
CONECT   20   57                                                            
CONECT   21   57                                                            
CONECT   22   59                                                            
CONECT   23   60                                                            
CONECT   24   61                                                            
CONECT   25   62                                                            
CONECT   26   63                                                            
CONECT   27   65                                                            
CONECT   28   66                                                            
CONECT   29   68                                                            
CONECT   30   34   59                                                       
CONECT   31   39   63                                                       
CONECT   32    2   33   36                                                  
CONECT   33    8   32   34                                                  
CONECT   34   30   33   35                                                  
CONECT   35    1    3   34                                                  
CONECT   36    1   32   54                                                  
CONECT   37    3   46   48                                                  
CONECT   38    2    4   42                                                  
CONECT   39   31   41   47                                                  
CONECT   40    4   44   52                                                  
CONECT   41    5   39   53                                                  
CONECT   42   10   38   45                                                  
CONECT   43    5    6   49   57                                             
CONECT   44   11   40   45                                                  
CONECT   45   13   42   44                                                  
CONECT   46   12   37   50                                                  
CONECT   47   14   39   49                                                  
CONECT   48   15   37   51                                                  
CONECT   49   43   47                                                       
CONECT   50    7   46   56                                                  
CONECT   51    7    9   48                                                  
CONECT   52    6   40                                                       
CONECT   53   16   41   55                                                  
CONECT   54   17   36                                                       
CONECT   55   18   53   60                                                  
CONECT   56   19   50                                                       
CONECT   57   20   21   43                                                  
CONECT   58    9   61   62                                                  
CONECT   59   22   30   64                                                  
CONECT   60   23   55                                                       
CONECT   61   24   58   65                                                  
CONECT   62   25   58   66                                                  
CONECT   63   26   31   67                                                  
CONECT   64   59                                                            
CONECT   65   27   61   68                                                  
CONECT   66   28   62                                                       
CONECT   67   63                                                            
CONECT   68   29   65                                                       
MASTER        0    0    0    0    0    0    0    0   68    0  142    0
END
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3D PDB for HMDB0006631 (Sialyllacto-N-tetraose c)

COMPND    HMDB0006631
HETATM    1  C1  UNL     1       1.966  -0.717  -3.333  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.471  -1.696  -2.240  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.950  -2.753  -2.745  1.00  0.00           O  
HETATM    4  N1  UNL     1       2.326  -1.273  -0.978  1.00  0.00           N  
HETATM    5  C3  UNL     1       2.635  -1.752   0.399  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.484  -0.703   0.961  1.00  0.00           C  
HETATM    7  O2  UNL     1       4.478  -0.252   0.151  1.00  0.00           O  
HETATM    8  C5  UNL     1       5.453   0.460   0.842  1.00  0.00           C  
HETATM    9  C6  UNL     1       5.455   1.856   0.211  1.00  0.00           C  
HETATM   10  O3  UNL     1       6.395   2.697   0.825  1.00  0.00           O  
HETATM   11  C7  UNL     1       5.753   1.691  -1.273  1.00  0.00           C  
HETATM   12  C8  UNL     1       6.420   2.938  -1.788  1.00  0.00           C  
HETATM   13  O4  UNL     1       6.681   2.824  -3.133  1.00  0.00           O  
HETATM   14  O5  UNL     1       6.489   0.549  -1.468  1.00  0.00           O  
HETATM   15  C9  UNL     1       7.493   0.438  -0.466  1.00  0.00           C  
HETATM   16  O6  UNL     1       8.441  -0.469  -0.822  1.00  0.00           O  
HETATM   17  C10 UNL     1       9.660  -0.026  -1.243  1.00  0.00           C  
HETATM   18  C11 UNL     1      10.677  -0.149  -0.101  1.00  0.00           C  
HETATM   19  O7  UNL     1      10.752  -1.355   0.493  1.00  0.00           O  
HETATM   20  C12 UNL     1      10.513   0.978   0.888  1.00  0.00           C  
HETATM   21  O8  UNL     1      11.563   1.028   1.821  1.00  0.00           O  
HETATM   22  C13 UNL     1      10.084  -0.716  -2.490  1.00  0.00           C  
HETATM   23  O9  UNL     1      11.318  -0.269  -2.965  1.00  0.00           O  
HETATM   24  C14 UNL     1      10.031  -2.237  -2.373  1.00  0.00           C  
HETATM   25  O10 UNL     1      11.005  -2.761  -1.555  1.00  0.00           O  
HETATM   26  C15 UNL     1       9.941  -2.891  -3.677  1.00  0.00           C  
HETATM   27  O11 UNL     1      10.596  -3.849  -4.006  1.00  0.00           O  
HETATM   28  C16 UNL     1       6.850  -0.058   0.800  1.00  0.00           C  
HETATM   29  O12 UNL     1       6.811  -1.456   0.847  1.00  0.00           O  
HETATM   30  O13 UNL     1       2.600   0.520   0.971  1.00  0.00           O  
HETATM   31  C17 UNL     1       1.799   0.350   2.028  1.00  0.00           C  
HETATM   32  C18 UNL     1       1.324   1.575   2.652  1.00  0.00           C  
HETATM   33  O14 UNL     1       0.517   1.379   3.773  1.00  0.00           O  
HETATM   34  C19 UNL     1       0.726  -0.739   1.689  1.00  0.00           C  
HETATM   35  O15 UNL     1      -0.314  -0.254   1.116  1.00  0.00           O  
HETATM   36  C20 UNL     1      -1.301   0.507   1.062  1.00  0.00           C  
HETATM   37  O16 UNL     1      -2.190   0.578   0.017  1.00  0.00           O  
HETATM   38  C21 UNL     1      -3.012   1.628   0.024  1.00  0.00           C  
HETATM   39  C22 UNL     1      -4.481   1.363  -0.369  1.00  0.00           C  
HETATM   40  O17 UNL     1      -5.214   0.806   0.587  1.00  0.00           O  
HETATM   41  C23 UNL     1      -6.583   0.591   0.428  1.00  0.00           C  
HETATM   42  C24 UNL     1      -7.073   0.229   1.753  1.00  0.00           C  
HETATM   43  O18 UNL     1      -8.235   0.460   2.118  1.00  0.00           O  
HETATM   44  O19 UNL     1      -6.252  -0.401   2.671  1.00  0.00           O  
HETATM   45  C25 UNL     1      -7.281   1.856  -0.037  1.00  0.00           C  
HETATM   46  C26 UNL     1      -8.612   1.658  -0.599  1.00  0.00           C  
HETATM   47  O20 UNL     1      -9.534   2.471   0.118  1.00  0.00           O  
HETATM   48  C27 UNL     1      -9.161   0.275  -0.785  1.00  0.00           C  
HETATM   49  N2  UNL     1     -10.426   0.206  -0.114  1.00  0.00           N  
HETATM   50  C28 UNL     1     -11.606   0.134   0.524  1.00  0.00           C  
HETATM   51  C29 UNL     1     -12.862   0.737  -0.096  1.00  0.00           C  
HETATM   52  O21 UNL     1     -11.822  -0.401   1.642  1.00  0.00           O  
HETATM   53  C30 UNL     1      -8.190  -0.795  -0.481  1.00  0.00           C  
HETATM   54  C31 UNL     1      -8.295  -1.917  -1.537  1.00  0.00           C  
HETATM   55  O22 UNL     1      -8.004  -1.267  -2.772  1.00  0.00           O  
HETATM   56  C32 UNL     1      -9.710  -2.402  -1.655  1.00  0.00           C  
HETATM   57  O23 UNL     1      -9.768  -3.226  -2.829  1.00  0.00           O  
HETATM   58  C33 UNL     1     -10.115  -3.364  -0.541  1.00  0.00           C  
HETATM   59  O24 UNL     1      -9.219  -4.435  -0.582  1.00  0.00           O  
HETATM   60  O25 UNL     1      -6.861  -0.322  -0.591  1.00  0.00           O  
HETATM   61  C34 UNL     1      -3.060   2.325   1.406  1.00  0.00           C  
HETATM   62  O26 UNL     1      -4.348   2.912   1.547  1.00  0.00           O  
HETATM   63  C35 UNL     1      -2.926   1.375   2.568  1.00  0.00           C  
HETATM   64  O27 UNL     1      -4.001   1.312   3.377  1.00  0.00           O  
HETATM   65  C36 UNL     1      -2.390   0.003   2.187  1.00  0.00           C  
HETATM   66  O28 UNL     1      -1.742  -0.629   3.171  1.00  0.00           O  
HETATM   67  C37 UNL     1       1.328  -1.979   1.142  1.00  0.00           C  
HETATM   68  O29 UNL     1       0.422  -2.553   0.171  1.00  0.00           O  
HETATM   69  H1  UNL     1       2.905  -0.204  -3.660  1.00  0.00           H  
HETATM   70  H2  UNL     1       1.390   0.099  -2.790  1.00  0.00           H  
HETATM   71  H3  UNL     1       1.422  -1.206  -4.108  1.00  0.00           H  
HETATM   72  H4  UNL     1       1.809  -0.285  -0.863  1.00  0.00           H  
HETATM   73  H5  UNL     1       3.139  -2.702   0.284  1.00  0.00           H  
HETATM   74  H6  UNL     1       3.744  -0.675   1.989  1.00  0.00           H  
HETATM   75  H7  UNL     1       5.199   0.597   1.914  1.00  0.00           H  
HETATM   76  H8  UNL     1       4.479   2.333   0.385  1.00  0.00           H  
HETATM   77  H9  UNL     1       6.008   3.243   1.561  1.00  0.00           H  
HETATM   78  H10 UNL     1       4.767   1.633  -1.803  1.00  0.00           H  
HETATM   79  H11 UNL     1       7.342   3.170  -1.240  1.00  0.00           H  
HETATM   80  H12 UNL     1       5.764   3.849  -1.613  1.00  0.00           H  
HETATM   81  H13 UNL     1       5.836   2.725  -3.672  1.00  0.00           H  
HETATM   82  H14 UNL     1       7.899   1.450  -0.395  1.00  0.00           H  
HETATM   83  H15 UNL     1       9.632   1.115  -1.405  1.00  0.00           H  
HETATM   84  H16 UNL     1      11.694   0.033  -0.593  1.00  0.00           H  
HETATM   85  H17 UNL     1      10.955  -1.372   1.460  1.00  0.00           H  
HETATM   86  H18 UNL     1      10.517   1.974   0.318  1.00  0.00           H  
HETATM   87  H19 UNL     1       9.548   0.969   1.391  1.00  0.00           H  
HETATM   88  H20 UNL     1      12.257   1.616   1.415  1.00  0.00           H  
HETATM   89  H21 UNL     1       9.289  -0.473  -3.266  1.00  0.00           H  
HETATM   90  H22 UNL     1      12.090  -0.594  -2.467  1.00  0.00           H  
HETATM   91  H23 UNL     1       9.037  -2.422  -1.842  1.00  0.00           H  
HETATM   92  H24 UNL     1      10.862  -3.666  -1.250  1.00  0.00           H  
HETATM   93  H25 UNL     1       9.225  -2.501  -4.436  1.00  0.00           H  
HETATM   94  H26 UNL     1       7.385   0.309   1.721  1.00  0.00           H  
HETATM   95  H27 UNL     1       6.625  -1.714   1.798  1.00  0.00           H  
HETATM   96  H28 UNL     1       2.428  -0.181   2.824  1.00  0.00           H  
HETATM   97  H29 UNL     1       2.239   2.082   3.112  1.00  0.00           H  
HETATM   98  H30 UNL     1       0.936   2.386   2.001  1.00  0.00           H  
HETATM   99  H31 UNL     1       0.960   0.920   4.513  1.00  0.00           H  
HETATM  100  H32 UNL     1       0.484  -0.878   2.808  1.00  0.00           H  
HETATM  101  H33 UNL     1      -1.221   1.525   1.569  1.00  0.00           H  
HETATM  102  H34 UNL     1      -2.638   2.400  -0.675  1.00  0.00           H  
HETATM  103  H35 UNL     1      -4.378   0.648  -1.256  1.00  0.00           H  
HETATM  104  H36 UNL     1      -4.794   2.309  -0.838  1.00  0.00           H  
HETATM  105  H37 UNL     1      -6.124  -1.383   2.578  1.00  0.00           H  
HETATM  106  H38 UNL     1      -7.331   2.573   0.835  1.00  0.00           H  
HETATM  107  H39 UNL     1      -6.643   2.321  -0.844  1.00  0.00           H  
HETATM  108  H40 UNL     1      -8.637   2.163  -1.631  1.00  0.00           H  
HETATM  109  H41 UNL     1      -9.756   3.301  -0.396  1.00  0.00           H  
HETATM  110  H42 UNL     1      -9.357   0.131  -1.914  1.00  0.00           H  
HETATM  111  H43 UNL     1      -9.898  -0.685   0.787  1.00  0.00           H  
HETATM  112  H44 UNL     1     -13.717   0.373   0.459  1.00  0.00           H  
HETATM  113  H45 UNL     1     -12.775   1.806  -0.251  1.00  0.00           H  
HETATM  114  H46 UNL     1     -12.883   0.278  -1.128  1.00  0.00           H  
HETATM  115  H47 UNL     1      -8.293  -1.274   0.492  1.00  0.00           H  
HETATM  116  H48 UNL     1      -7.632  -2.716  -1.280  1.00  0.00           H  
HETATM  117  H49 UNL     1      -7.098  -1.470  -3.073  1.00  0.00           H  
HETATM  118  H50 UNL     1     -10.480  -1.658  -1.774  1.00  0.00           H  
HETATM  119  H51 UNL     1     -10.662  -3.665  -2.868  1.00  0.00           H  
HETATM  120  H52 UNL     1     -10.199  -2.920   0.447  1.00  0.00           H  
HETATM  121  H53 UNL     1     -11.117  -3.764  -0.855  1.00  0.00           H  
HETATM  122  H54 UNL     1      -9.730  -5.287  -0.556  1.00  0.00           H  
HETATM  123  H55 UNL     1      -2.380   3.192   1.445  1.00  0.00           H  
HETATM  124  H56 UNL     1      -4.386   3.670   0.915  1.00  0.00           H  
HETATM  125  H57 UNL     1      -2.079   1.854   3.187  1.00  0.00           H  
HETATM  126  H58 UNL     1      -3.926   1.994   4.111  1.00  0.00           H  
HETATM  127  H59 UNL     1      -3.098  -0.603   1.668  1.00  0.00           H  
HETATM  128  H60 UNL     1      -1.767  -1.636   3.061  1.00  0.00           H  
HETATM  129  H61 UNL     1       1.376  -2.770   1.898  1.00  0.00           H  
HETATM  130  H62 UNL     1       0.937  -2.982  -0.557  1.00  0.00           H  
CONECT    1    2   69   70   71
CONECT    2    3    3    4
CONECT    4    5   72
CONECT    5    6   67   73
CONECT    6    7   30   74
CONECT    7    8
CONECT    8    9   28   75
CONECT    9   10   11   76
CONECT   10   77
CONECT   11   12   14   78
CONECT   12   13   79   80
CONECT   13   81
CONECT   14   15
CONECT   15   16   28   82
CONECT   16   17
CONECT   17   18   22   83
CONECT   18   19   20   84
CONECT   19   85
CONECT   20   21   86   87
CONECT   21   88
CONECT   22   23   24   89
CONECT   23   90
CONECT   24   25   26   91
CONECT   25   92
CONECT   26   27   27   93
CONECT   28   29   94
CONECT   29   95
CONECT   30   31
CONECT   31   32   34   96
CONECT   32   33   97   98
CONECT   33   99
CONECT   34   35   67  100
CONECT   35   36
CONECT   36   37   65  101
CONECT   37   38
CONECT   38   39   61  102
CONECT   39   40  103  104
CONECT   40   41
CONECT   41   42   45   60
CONECT   42   43   43   44
CONECT   44  105
CONECT   45   46  106  107
CONECT   46   47   48  108
CONECT   47  109
CONECT   48   49   53  110
CONECT   49   50  111
CONECT   50   51   52   52
CONECT   51  112  113  114
CONECT   53   54   60  115
CONECT   54   55   56  116
CONECT   55  117
CONECT   56   57   58  118
CONECT   57  119
CONECT   58   59  120  121
CONECT   59  122
CONECT   61   62   63  123
CONECT   62  124
CONECT   63   64   65  125
CONECT   64  126
CONECT   65   66  127
CONECT   66  128
CONECT   67   68  129
CONECT   68  130
END
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SMILES for HMDB0006631 (Sialyllacto-N-tetraose c)

CC(=O)NC1C(O)C(OC2OC(COC3(CC(O)C(NC(C)=O)C(O3)C(O)C(O)CO)C(O)=O)C(O)C(O)C2O)C(CO)OC1OC1C(O)C(CO)OC(OC(C(O)CO)C(O)C(O)C=O)C1O
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INCHI for HMDB0006631 (Sialyllacto-N-tetraose c)

InChI=1S/C37H62N2O29/c1-10(45)38-19-12(47)3-37(36(59)60,68-31(19)22(52)14(49)5-41)61-9-18-23(53)26(56)27(57)34(64-18)66-30-17(8-44)63-33(20(25(30)55)39-11(2)46)67-32-24(54)16(7-43)62-35(28(32)58)65-29(15(50)6-42)21(51)13(48)4-40/h4,12-35,41-44,47-58H,3,5-9H2,1-2H3,(H,38,45)(H,39,46)(H,59,60)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
O-(N-Acetyl-alpha-neuraminosyl)-(2->6)-O-beta-D-galactopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-glucoseHMDB
O-(N-Acetyl-alpha-neuraminosyl)-(2->6)-O-beta-delta-galactopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-beta-delta-galactopyranosyl-(1->4)- D-glucoseHMDB
2-({6-[(6-{[3,5-dihydroxy-2-(hydroxymethyl)-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylateGenerator, HMDB
Chemical FormulaC37H62N2O29
Average Molecular Weight998.8842
Monoisotopic Molecular Weight998.343824032
IUPAC Name2-({6-[(6-{[3,5-dihydroxy-2-(hydroxymethyl)-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
Traditional Name2-({6-[(6-{[3,5-dihydroxy-2-(hydroxymethyl)-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CAS Registry Number155500-52-0
SMILES
CC(=O)NC1C(O)C(OC2OC(COC3(CC(O)C(NC(C)=O)C(O3)C(O)C(O)CO)C(O)=O)C(O)C(O)C2O)C(CO)OC1OC1C(O)C(CO)OC(OC(C(O)CO)C(O)C(O)C=O)C1O
InChI Identifier
InChI=1S/C37H62N2O29/c1-10(45)38-19-12(47)3-37(36(59)60,68-31(19)22(52)14(49)5-41)61-9-18-23(53)26(56)27(57)34(64-18)66-30-17(8-44)63-33(20(25(30)55)39-11(2)46)67-32-24(54)16(7-43)62-35(28(32)58)65-29(15(50)6-42)21(51)13(48)4-40/h4,12-35,41-44,47-58H,3,5-9H2,1-2H3,(H,38,45)(H,39,46)(H,59,60)
InChI KeySXMGGNXBTZBGLU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acylneuraminic acids. These are neuraminic acids carrying an N-acyl substituent.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentN-acylneuraminic acids
Alternative Parents
Substituents
  • Oligosaccharide
  • N-acylneuraminic acid
  • Neuraminic acid
  • Fatty acyl glycoside
  • N-acyl-alpha-hexosamine
  • C-glucuronide
  • Alkyl glycoside
  • C-glycosyl compound
  • Glycosyl compound
  • O-glycosyl compound
  • Ketal
  • Beta-hydroxy aldehyde
  • Fatty acyl
  • Pyran
  • Oxane
  • Acetamide
  • Alpha-hydroxyaldehyde
  • Carboxamide group
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Polyol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Oxacycle
  • Acetal
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Organonitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Primary alcohol
  • Aldehyde
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility62.6 g/LALOGPS
logP-3.2ALOGPS
logP-12ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)2.89ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count29ChemAxon
Hydrogen Donor Count19ChemAxon
Polar Surface Area510.09 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity205.96 m³·mol⁻¹ChemAxon
Polarizability92.59 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+281.05630932474
DeepCCS[M-H]-279.19530932474
DeepCCS[M-2H]-313.03530932474
DeepCCS[M+Na]+286.84930932474
AllCCS[M+H]+280.232859911
AllCCS[M+H-H2O]+280.832859911
AllCCS[M+NH4]+279.532859911
AllCCS[M+Na]+279.332859911
AllCCS[M-H]-311.732859911
AllCCS[M+Na-2H]-316.632859911
AllCCS[M+HCOO]-322.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.2.54 minutes32390414
Predicted by Siyang on May 30, 202215.1651 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20228.77 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid690.7 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1094.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid274.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid33.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid242.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid118.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid482.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid409.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1205.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid913.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid144.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1475.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid364.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid571.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate727.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA746.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water910.1 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedNewborn (0-30 days old)Not Specified
Premature neonates		 details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB024015
KNApSAcK IDNot Available
Chemspider ID3618994
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4418533
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Ravindranath MH, Kelley MC, Jones RC, Amiri AA, Bauer PM, Morton DL: Ratio of IgG:IgM antibodies to sialyl Lewis(x) and GM3 correlates with tumor growth after immunization with melanoma-cell vaccine with different adjuvants in mice. Int J Cancer. 1998 Jan 5;75(1):117-24. [PubMed:9426699 ]
  2. Kitagawa H, Nakada H, Numata Y, Kurosaka A, Fukui S, Funakoshi I, Kawasaki T, Shimada I, Inagaki F, Yamashina I: Occurrence of tetra- and pentasaccharides with the sialyl-Le(a) structure in human milk. J Biol Chem. 1990 Mar 25;265(9):4859-62. [PubMed:2318868 ]
  3. Kunz C, Rudloff S, Hintelmann A, Pohlentz G, Egge H: High-pH anion-exchange chromatography with pulsed amperometric detection and molar response factors of human milk oligosaccharides. J Chromatogr B Biomed Appl. 1996 Oct 25;685(2):211-21. [PubMed:8953162 ]
  4. Coppa GV, Pierani P, Zampini L, Bruni S, Carloni I, Gabrielli O: Characterization of oligosaccharides in milk and feces of breast-fed infants by high-performance anion-exchange chromatography. Adv Exp Med Biol. 2001;501:307-14. [PubMed:11787695 ]
  5. Martin-Sosa S, Martin MJ, Garcia-Pardo LA, Hueso P: Sialyloligosaccharides in human and bovine milk and in infant formulas: variations with the progression of lactation. J Dairy Sci. 2003 Jan;86(1):52-9. [PubMed:12613848 ]
  6. Martin-Sosa S, Martin MJ, Hueso P: The sialylated fraction of milk oligosaccharides is partially responsible for binding to enterotoxigenic and uropathogenic Escherichia coli human strains. J Nutr. 2002 Oct;132(10):3067-72. [PubMed:12368397 ]