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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2007-05-24 10:15:18 UTC

Update Date

2021-09-14 15:46:05 UTC

HMDB ID

HMDB0006566

Secondary Accession Numbers

HMDB06566

Metabolite Identification

Common Name

Lacto-N-tetraose

Description

Lacto-N-tetraose (LNT) (CAS: 14116-68-8) is a neutral oligosaccharide present in human colostrum and milk. LNT is converted from lacto-N-triose II by the human enzyme beta-1,3-N-acetylglucosaminyltransferase 2 (beta3GnT2). Human milk is a unique reservoir of oligosaccharides. The presence of many of these oligosaccharides is determined genetically and is related to the Lewis blood group and secretor antigen status of each donor. Oligosaccharides in human milk represent a group of bioactive molecules that have evolved to be an abundant and diverse component of human milk, even though they have no direct nutritive value to the infant. A recent hypothesis proposes that they could be substrates for the development of the intestinal microflora and the mucosal immune system (PMID: 15629115 , 11787695 , 14530096 , 17002410 , 16277601 , 11787692 ).

Structure

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


  Mrv1652303192023132D          

 48 51  0  0  1  0            999 V2000
   22.2633  -12.8621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2633  -13.6871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   20.8344  -13.6871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9777  -14.0996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5488  -14.9246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.2633  -15.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.2633  -11.2121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  1 47  1  1  0  0  0
  2  7  1  6  0  0  0
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 42 47  1  6  0  0  0
 46 48  1  0  0  0  0
M  END

HMDB0006566
     RDKit          3D
Lacto-N-tetraose
 93 96  0  0  0  0  0  0  0  0999 V2000
   -4.0797   -0.9037   -5.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1924   -0.7816   -4.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652303192023132D          

 48 51  0  0  1  0            999 V2000
   22.2633  -12.8621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2633  -13.6871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.5488  -12.4496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5488  -14.0996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.8344  -12.8621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.8344  -13.6871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9777  -14.0996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5488  -14.9246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1198  -14.0996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1198  -12.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4054  -12.8621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8343  -15.3371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.8343  -16.1621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.1198  -14.9246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1198  -16.5746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4053  -15.3371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4053  -16.1621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.5488  -16.5746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1198  -17.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6908  -16.5746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6908  -14.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9764  -15.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2632  -16.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2633  -15.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9777  -16.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4053  -17.8121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4053  -18.6371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6908  -17.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6908  -19.0496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9762  -17.8121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9762  -18.6371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.1198  -19.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6908  -19.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2619  -19.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2619  -17.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5474  -17.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1212  -11.2121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.1212  -12.0370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.4067  -10.7997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4067  -12.4497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.6922  -11.2122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.6922  -12.0370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.8357  -10.7996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8357  -12.4497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4067  -13.2747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9778  -10.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9777  -12.4496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2633  -11.2121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  1 47  1  1  0  0  0
  2  7  1  6  0  0  0
  4  8  1  1  0  0  0
  6  9  1  1  0  0  0
  5 10  1  1  0  0  0
 11 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 12  8  1  1  0  0  0
 13 18  1  6  0  0  0
 15 19  1  1  0  0  0
 17 20  1  6  0  0  0
 16 21  1  1  0  0  0
 22 21  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  1  0  0  0  0
 18 23  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
 26 19  1  1  0  0  0
 27 32  1  6  0  0  0
 29 33  1  1  0  0  0
 31 34  1  1  0  0  0
 30 35  1  1  0  0  0
 36 35  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 42  1  0  0  0  0
 37 43  1  1  0  0  0
 38 44  1  6  0  0  0
 40 45  1  1  0  0  0
 41 46  1  1  0  0  0
 42 47  1  6  0  0  0
 46 48  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006566

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H45NO21/c1-6(32)27-11-21(47-25-18(39)15(36)12(33)7(2-28)44-25)13(34)8(3-29)43-24(11)48-22-14(35)9(4-30)45-26(19(22)40)46-20-10(5-31)42-23(41)17(38)16(20)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18-,19-,20-,21-,22+,23-,24+,25+,26+/m1/s1

> <INCHI_KEY>
AXQLFFDZXPOFPO-UNTPKZLMSA-N

> <FORMULA>
C26H45NO21

> <MOLECULAR_WEIGHT>
707.632

> <EXACT_MASS>
707.248407473

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
66.20683680378636

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide

> <ALOGPS_LOGP>
-2.56

> <JCHEM_LOGP>
-8.533081348666666

> <ALOGPS_LOGS>
-0.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.778289585592589

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.161930016952624

> <JCHEM_PKA_STRONGEST_BASIC>
-3.655216234116107

> <JCHEM_POLAR_SURFACE_AREA>
356.70000000000005

> <JCHEM_REFRACTIVITY>
144.2646

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.16e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006566
     RDKit          3D
Lacto-N-tetraose
 93 96  0  0  0  0  0  0  0  0999 V2000
   -4.0797   -0.9037   -5.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1924   -0.7816   -4.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6965   -1.8103   -3.5537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8925    0.4898   -3.5447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0229    0.6479   -2.3916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7322    1.3884   -2.7515 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0587    1.3800   -1.6482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2615    0.7377   -1.7089 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4605    1.6423   -1.5509 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7380    1.9280   -0.2169 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    0.8789   -2.0992 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9513    1.4315   -1.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0884    2.8018   -1.8388 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5933   -0.4594   -1.8217 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403   -0.8274   -0.7464 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4961   -0.5389    0.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8488   -1.6585    1.1848 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2122   -1.7458    2.5387 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6365   -3.1374    2.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8663   -3.5720    1.7404 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9780   -1.2948    3.5815 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811   -1.9256    3.7586 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1376   -2.9588    4.6994 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8267   -2.4274    2.5098 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2262   -2.2487    2.6018 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3685   -1.5971    1.3564 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0056   -1.8763    0.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4373   -0.3409   -0.6720 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5259   -1.3849   -0.8578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669    2.6663   -3.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7896    3.3900   -2.2877 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0872    4.6873   -1.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703    5.5153   -2.9760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    2.6867   -1.0176 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1653    3.4474   -0.4049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7228    1.3067   -1.2409 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5336    0.5918   -0.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7744    0.2522    0.5346 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7956    0.8304    1.7808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9338    0.4845    2.4728 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1382    1.3238    3.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0290    1.1265    4.5343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8165   -0.9926    2.8241 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5260   -1.2346    3.3285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9177   -1.7576    1.5239 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7213   -3.1171    1.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8396   -1.2547    0.5664 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2195   -1.7099   -0.7037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1840    0.0833   -5.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0642   -1.3269   -4.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6952   -1.6021   -6.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3145    1.3324   -4.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085   -0.3652   -2.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283    0.8543   -3.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3620    0.3044   -2.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2589    2.5824   -2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2946    2.7433   -0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    0.9999   -3.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8195    0.9526   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1031    1.2592   -0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5391    3.1239   -2.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7980   -1.9495   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5338   -2.5573    0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042   -1.0737    2.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9848   -3.1305    3.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4202   -3.8907    2.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0356   -4.0415    2.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8790   -1.1572    4.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8286   -3.6450    4.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6920   -3.5109    2.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5811   -2.4720    1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5704   -0.5161    1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6088   -1.1127   -0.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870    0.1278    0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0153   -2.1671   -1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7456    3.7025   -2.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330    4.3696   -1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557    5.2249   -1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640    5.8496   -3.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3123    2.6775   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9722    3.6817    0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8065    1.4138   -1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5858    0.6538   -0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7985    0.5675    1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2333    2.3767    3.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0823    0.9975    4.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2762    1.2999    5.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6028   -1.3432    3.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5566   -1.8329    4.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8887   -1.5811    1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3434   -3.6068    1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8507   -1.6757    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1485   -2.6996   -0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  1  0
 28 29  1  0
  6 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 36  5  1  0
 47 38  1  0
 28  8  1  0
 26 17  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 52  1  0
  5 53  1  1
  6 54  1  6
  8 55  1  6
  9 56  1  6
 10 57  1  0
 11 58  1  6
 12 59  1  0
 12 60  1  0
 13 61  1  0
 15 62  1  6
 17 63  1  6
 18 64  1  6
 19 65  1  0
 19 66  1  0
 20 67  1  0
 22 68  1  1
 23 69  1  0
 24 70  1  6
 25 71  1  0
 26 72  1  1
 27 73  1  0
 28 74  1  1
 29 75  1  0
 31 76  1  6
 32 77  1  0
 32 78  1  0
 33 79  1  0
 34 80  1  1
 35 81  1  0
 36 82  1  6
 38 83  1  6
 40 84  1  6
 41 85  1  0
 41 86  1  0
 42 87  1  0
 43 88  1  1
 44 89  1  0
 45 90  1  6
 46 91  1  0
 47 92  1  1
 48 93  1  0
M  END

HEADER    PROTEIN                                 19-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-MAR-20         0                                  
HETATM    1  C   UNK     0      41.558 -24.009   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      41.558 -25.549   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      40.224 -23.239   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      40.224 -26.319   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      38.891 -24.009   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      38.891 -25.549   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      42.892 -26.319   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      40.224 -27.859   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      37.557 -26.319   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      37.557 -23.239   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      36.223 -24.009   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      38.891 -28.629   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      38.891 -30.169   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      37.557 -27.859   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      37.557 -30.939   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      36.223 -28.629   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      36.223 -30.169   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      40.224 -30.939   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0      37.557 -32.479   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      34.889 -30.939   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      34.889 -27.859   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      33.556 -28.629   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      41.558 -30.169   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      41.558 -28.629   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      42.892 -30.939   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      36.223 -33.249   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      36.223 -34.789   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      34.889 -32.479   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      34.889 -35.559   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      33.556 -33.249   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      33.556 -34.789   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      37.557 -35.559   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      34.889 -37.099   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      32.222 -35.559   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      32.222 -32.479   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      30.888 -33.249   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      46.893 -20.929   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      46.893 -22.469   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      45.559 -20.159   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      45.559 -23.239   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      44.225 -20.929   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      44.225 -22.469   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      48.227 -20.159   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      48.227 -23.239   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      45.559 -24.779   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      42.892 -20.159   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      42.892 -23.239   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      41.558 -20.929   0.000  0.00  0.00           O+0
CONECT    1    2    3   47                                                  
CONECT    2    1    4    7                                                  
CONECT    3    1    5                                                       
CONECT    4    2    6    8                                                  
CONECT    5    3    6   10                                                  
CONECT    6    4    5    9                                                  
CONECT    7    2                                                            
CONECT    8    4   12                                                       
CONECT    9    6                                                            
CONECT   10    5   11                                                       
CONECT   11   10                                                            
CONECT   12   13   14    8                                                  
CONECT   13   12   15   18                                                  
CONECT   14   12   16                                                       
CONECT   15   13   17   19                                                  
CONECT   16   14   17   21                                                  
CONECT   17   15   16   20                                                  
CONECT   18   13   23                                                       
CONECT   19   15   26                                                       
CONECT   20   17                                                            
CONECT   21   16   22                                                       
CONECT   22   21                                                            
CONECT   23   24   25   18                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   27   28   19                                                  
CONECT   27   26   29   32                                                  
CONECT   28   26   30                                                       
CONECT   29   27   31   33                                                  
CONECT   30   28   31   35                                                  
CONECT   31   29   30   34                                                  
CONECT   32   27                                                            
CONECT   33   29                                                            
CONECT   34   31                                                            
CONECT   35   30   36                                                       
CONECT   36   35                                                            
CONECT   37   38   39   43                                                  
CONECT   38   37   40   44                                                  
CONECT   39   37   41                                                       
CONECT   40   38   42   45                                                  
CONECT   41   39   42   46                                                  
CONECT   42   40   41   47                                                  
CONECT   43   37                                                            
CONECT   44   38                                                            
CONECT   45   40                                                            
CONECT   46   41   48                                                       
CONECT   47    1   42                                                       
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

COMPND    HMDB0006566
HETATM    1  C1  UNL     1      -4.080  -0.904  -5.249  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.192  -0.782  -4.081  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.696  -1.810  -3.554  1.00  0.00           O  
HETATM    4  N1  UNL     1      -2.893   0.490  -3.545  1.00  0.00           N  
HETATM    5  C3  UNL     1      -2.023   0.648  -2.392  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.732   1.388  -2.751  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.059   1.380  -1.648  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.261   0.738  -1.709  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.460   1.642  -1.551  1.00  0.00           C  
HETATM   10  O3  UNL     1       2.738   1.928  -0.217  1.00  0.00           O  
HETATM   11  C7  UNL     1       3.648   0.879  -2.099  1.00  0.00           C  
HETATM   12  C8  UNL     1       4.951   1.431  -1.595  1.00  0.00           C  
HETATM   13  O4  UNL     1       5.088   2.802  -1.839  1.00  0.00           O  
HETATM   14  O5  UNL     1       3.593  -0.459  -1.822  1.00  0.00           O  
HETATM   15  C9  UNL     1       2.840  -0.827  -0.746  1.00  0.00           C  
HETATM   16  O6  UNL     1       3.496  -0.539   0.477  1.00  0.00           O  
HETATM   17  C10 UNL     1       3.849  -1.658   1.185  1.00  0.00           C  
HETATM   18  C11 UNL     1       3.212  -1.746   2.539  1.00  0.00           C  
HETATM   19  C12 UNL     1       2.636  -3.137   2.810  1.00  0.00           C  
HETATM   20  O7  UNL     1       1.866  -3.572   1.740  1.00  0.00           O  
HETATM   21  O8  UNL     1       3.978  -1.295   3.582  1.00  0.00           O  
HETATM   22  C13 UNL     1       5.181  -1.926   3.759  1.00  0.00           C  
HETATM   23  O9  UNL     1       5.138  -2.959   4.699  1.00  0.00           O  
HETATM   24  C14 UNL     1       5.827  -2.427   2.510  1.00  0.00           C  
HETATM   25  O10 UNL     1       7.226  -2.249   2.602  1.00  0.00           O  
HETATM   26  C15 UNL     1       5.369  -1.597   1.356  1.00  0.00           C  
HETATM   27  O11 UNL     1       6.006  -1.876   0.164  1.00  0.00           O  
HETATM   28  C16 UNL     1       1.437  -0.341  -0.672  1.00  0.00           C  
HETATM   29  O12 UNL     1       0.526  -1.385  -0.858  1.00  0.00           O  
HETATM   30  O13 UNL     1      -1.067   2.666  -3.192  1.00  0.00           O  
HETATM   31  C17 UNL     1      -1.790   3.390  -2.288  1.00  0.00           C  
HETATM   32  C18 UNL     1      -1.087   4.687  -1.890  1.00  0.00           C  
HETATM   33  O14 UNL     1      -0.870   5.515  -2.976  1.00  0.00           O  
HETATM   34  C19 UNL     1      -2.143   2.687  -1.018  1.00  0.00           C  
HETATM   35  O15 UNL     1      -3.165   3.447  -0.405  1.00  0.00           O  
HETATM   36  C20 UNL     1      -2.723   1.307  -1.241  1.00  0.00           C  
HETATM   37  O16 UNL     1      -2.534   0.592  -0.045  1.00  0.00           O  
HETATM   38  C21 UNL     1      -3.774   0.252   0.535  1.00  0.00           C  
HETATM   39  O17 UNL     1      -3.796   0.830   1.781  1.00  0.00           O  
HETATM   40  C22 UNL     1      -4.934   0.485   2.473  1.00  0.00           C  
HETATM   41  C23 UNL     1      -5.138   1.324   3.713  1.00  0.00           C  
HETATM   42  O18 UNL     1      -4.029   1.127   4.534  1.00  0.00           O  
HETATM   43  C24 UNL     1      -4.817  -0.993   2.824  1.00  0.00           C  
HETATM   44  O19 UNL     1      -3.526  -1.235   3.329  1.00  0.00           O  
HETATM   45  C25 UNL     1      -4.918  -1.758   1.524  1.00  0.00           C  
HETATM   46  O20 UNL     1      -4.721  -3.117   1.715  1.00  0.00           O  
HETATM   47  C26 UNL     1      -3.840  -1.255   0.566  1.00  0.00           C  
HETATM   48  O21 UNL     1      -4.220  -1.710  -0.704  1.00  0.00           O  
HETATM   49  H1  UNL     1      -4.184   0.083  -5.721  1.00  0.00           H  
HETATM   50  H2  UNL     1      -5.064  -1.327  -4.930  1.00  0.00           H  
HETATM   51  H3  UNL     1      -3.695  -1.602  -6.022  1.00  0.00           H  
HETATM   52  H4  UNL     1      -3.314   1.332  -4.001  1.00  0.00           H  
HETATM   53  H5  UNL     1      -1.709  -0.365  -2.069  1.00  0.00           H  
HETATM   54  H6  UNL     1      -0.328   0.854  -3.635  1.00  0.00           H  
HETATM   55  H7  UNL     1       1.362   0.304  -2.732  1.00  0.00           H  
HETATM   56  H8  UNL     1       2.259   2.582  -2.095  1.00  0.00           H  
HETATM   57  H9  UNL     1       3.295   2.743  -0.184  1.00  0.00           H  
HETATM   58  H10 UNL     1       3.627   1.000  -3.193  1.00  0.00           H  
HETATM   59  H11 UNL     1       5.820   0.953  -2.097  1.00  0.00           H  
HETATM   60  H12 UNL     1       5.103   1.259  -0.508  1.00  0.00           H  
HETATM   61  H13 UNL     1       4.539   3.124  -2.582  1.00  0.00           H  
HETATM   62  H14 UNL     1       2.798  -1.949  -0.772  1.00  0.00           H  
HETATM   63  H15 UNL     1       3.534  -2.557   0.608  1.00  0.00           H  
HETATM   64  H16 UNL     1       2.304  -1.074   2.504  1.00  0.00           H  
HETATM   65  H17 UNL     1       1.985  -3.130   3.694  1.00  0.00           H  
HETATM   66  H18 UNL     1       3.420  -3.891   2.977  1.00  0.00           H  
HETATM   67  H19 UNL     1       1.036  -4.042   2.043  1.00  0.00           H  
HETATM   68  H20 UNL     1       5.879  -1.157   4.207  1.00  0.00           H  
HETATM   69  H21 UNL     1       5.829  -3.645   4.529  1.00  0.00           H  
HETATM   70  H22 UNL     1       5.692  -3.511   2.325  1.00  0.00           H  
HETATM   71  H23 UNL     1       7.581  -2.472   1.699  1.00  0.00           H  
HETATM   72  H24 UNL     1       5.570  -0.516   1.616  1.00  0.00           H  
HETATM   73  H25 UNL     1       6.609  -1.113  -0.105  1.00  0.00           H  
HETATM   74  H26 UNL     1       1.287   0.128   0.344  1.00  0.00           H  
HETATM   75  H27 UNL     1       1.015  -2.167  -1.250  1.00  0.00           H  
HETATM   76  H28 UNL     1      -2.746   3.702  -2.781  1.00  0.00           H  
HETATM   77  H29 UNL     1      -0.133   4.370  -1.397  1.00  0.00           H  
HETATM   78  H30 UNL     1      -1.656   5.225  -1.113  1.00  0.00           H  
HETATM   79  H31 UNL     1       0.064   5.850  -3.033  1.00  0.00           H  
HETATM   80  H32 UNL     1      -1.312   2.678  -0.276  1.00  0.00           H  
HETATM   81  H33 UNL     1      -2.972   3.682   0.516  1.00  0.00           H  
HETATM   82  H34 UNL     1      -3.806   1.414  -1.415  1.00  0.00           H  
HETATM   83  H35 UNL     1      -4.586   0.654  -0.127  1.00  0.00           H  
HETATM   84  H36 UNL     1      -5.798   0.568   1.768  1.00  0.00           H  
HETATM   85  H37 UNL     1      -5.233   2.377   3.372  1.00  0.00           H  
HETATM   86  H38 UNL     1      -6.082   0.998   4.195  1.00  0.00           H  
HETATM   87  H39 UNL     1      -4.276   1.300   5.482  1.00  0.00           H  
HETATM   88  H40 UNL     1      -5.603  -1.343   3.493  1.00  0.00           H  
HETATM   89  H41 UNL     1      -3.557  -1.833   4.119  1.00  0.00           H  
HETATM   90  H42 UNL     1      -5.889  -1.581   1.009  1.00  0.00           H  
HETATM   91  H43 UNL     1      -5.343  -3.607   1.136  1.00  0.00           H  
HETATM   92  H44 UNL     1      -2.851  -1.676   0.820  1.00  0.00           H  
HETATM   93  H45 UNL     1      -4.148  -2.700  -0.748  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3    3    4
CONECT    4    5   52
CONECT    5    6   36   53
CONECT    6    7   30   54
CONECT    7    8
CONECT    8    9   28   55
CONECT    9   10   11   56
CONECT   10   57
CONECT   11   12   14   58
CONECT   12   13   59   60
CONECT   13   61
CONECT   14   15
CONECT   15   16   28   62
CONECT   16   17
CONECT   17   18   26   63
CONECT   18   19   21   64
CONECT   19   20   65   66
CONECT   20   67
CONECT   21   22
CONECT   22   23   24   68
CONECT   23   69
CONECT   24   25   26   70
CONECT   25   71
CONECT   26   27   72
CONECT   27   73
CONECT   28   29   74
CONECT   29   75
CONECT   30   31
CONECT   31   32   34   76
CONECT   32   33   77   78
CONECT   33   79
CONECT   34   35   36   80
CONECT   35   81
CONECT   36   37   82
CONECT   37   38
CONECT   38   39   47   83
CONECT   39   40
CONECT   40   41   43   84
CONECT   41   42   85   86
CONECT   42   87
CONECT   43   44   45   88
CONECT   44   89
CONECT   45   46   47   90
CONECT   46   91
CONECT   47   48   92
CONECT   48   93
END

HMDB0006566
     RDKit          3D
Lacto-N-tetraose
 93 96  0  0  0  0  0  0  0  0999 V2000
   -4.0797   -0.9037   -5.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1924   -0.7816   -4.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6965   -1.8103   -3.5537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8925    0.4898   -3.5447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0229    0.6479   -2.3916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7322    1.3884   -2.7515 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0587    1.3800   -1.6482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2615    0.7377   -1.7089 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4605    1.6423   -1.5509 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7380    1.9280   -0.2169 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    0.8789   -2.0992 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9513    1.4315   -1.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0056   -1.8763    0.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9338    0.4845    2.4728 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1382    1.3238    3.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0290    1.1265    4.5343 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5260   -1.2346    3.3285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9177   -1.7576    1.5239 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7213   -3.1171    1.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8396   -1.2547    0.5664 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2195   -1.7099   -0.7037 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0823    0.9975    4.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5566   -1.8329    4.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8887   -1.5811    1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3434   -3.6068    1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
beta-D-Gal-(1->3)-beta-D-glcnac-(1->3)-beta-D-gal-(1->4)-beta-D-GLC	ChEBI
beta-D-Galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucose	ChEBI
Galb1-3glcnacb1-3galb1-4GLCB	ChEBI
Galbeta1-3glcnacbeta1-3galbeta1-4glcbeta	ChEBI
WURCS=2.0/3,4,3/[a2122h-1b_1-5][a2112h-1b_1-5][a2122h-1b_1-5_2*ncc/3=o]/1-2-3-2/a4-b1_b3-c1_c3-D1	ChEBI
b-D-Gal-(1->3)-b-D-glcnac-(1->3)-b-D-gal-(1->4)-b-D-GLC	Generator
Β-D-gal-(1->3)-β-D-glcnac-(1->3)-β-D-gal-(1->4)-β-D-GLC	Generator
b-D-Galactosyl-(1->3)-N-acetyl-b-D-glucosaminyl-(1->3)-b-D-galactosyl-(1->4)-b-D-glucose	Generator
Β-D-galactosyl-(1->3)-N-acetyl-β-D-glucosaminyl-(1->3)-β-D-galactosyl-(1->4)-β-D-glucose	Generator
Gal(beta1->3)glcnac(beta1->3)gal(beta1->4)GLC	HMDB
Gal(β1→3)glcnac(β1→3)gal(β1→4)GLC	HMDB
Gal-glcnac-gal-GLC	HMDB
Galp(beta1->3)glcpnac(beta1->3)galp(beta1->4)GLCP	HMDB
Galp(β1→3)glcpnac(β1→3)galp(β1→4)GLCP	HMDB
LNT	HMDB
O-beta-D-Galactopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-D-glucose	HMDB
O-beta-D-Galactopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	HMDB
O-Β-D-galactopyranosyl-(1→3)-O-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl-(1→3)-O-β-D-galactopyranosyl-(1→4)-D-glucose	HMDB
O-Β-D-galactopyranosyl-(1→3)-O-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl-(1→3)-O-β-D-galactopyranosyl-(1→4)-β-D-glucopyranose	HMDB
beta-D-Gal-(1->3)-beta-D-glcnac-(1->3)-beta-D-gal-(1->4)-D-GLC	HMDB
beta-D-Galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose	HMDB
Β-D-gal-(1→3)-β-D-glcnac-(1→3)-β-D-gal-(1→4)-D-GLC	HMDB
Β-D-gal-(1→3)-β-D-glcnac-(1→3)-β-D-gal-(1→4)-β-D-GLC	HMDB
Β-D-galactosyl-(1→3)-N-acetyl-β-D-glucosaminyl-(1→3)-β-D-galactosyl-(1→4)-D-glucose	HMDB
Β-D-galactosyl-(1→3)-N-acetyl-β-D-glucosaminyl-(1→3)-β-D-galactosyl-(1→4)-β-D-glucose	HMDB
Galp-glcpnac-galp-GLCP	HMDB
beta-D-Galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	HMDB
beta-D-Galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	HMDB
beta-D-Galp-(1->3)-beta-D-glcpnac-(1->3)-beta-D-galp-(1->4)-D-GLCP	HMDB
beta-D-Galp-(1->3)-beta-D-glcpnac-(1->3)-beta-D-galp-(1->4)-beta-D-GLCP	HMDB
Β-D-galactopyranosyl-(1→3)-2-acetamido-2-deoxy-β-D-glucopyranosyl-(1→3)-β-D-galactopyranosyl-(1→4)-D-glucopyranose	HMDB
Β-D-galactopyranosyl-(1→3)-2-acetamido-2-deoxy-β-D-glucopyranosyl-(1→3)-β-D-galactopyranosyl-(1→4)-β-D-glucopyranose	HMDB
Β-D-galp-(1→3)-β-D-glcpnac-(1→3)-β-D-galp-(1→4)-D-GLCP	HMDB
Β-D-galp-(1→3)-β-D-glcpnac-(1→3)-β-D-galp-(1→4)-β-D-GLCP	HMDB
Lacto-N-tetraose	HMDB
b-D-Galp-(1->3)-b-D-glcpnac-(1->3)-b-D-galp-(1->4)-b-D-GLCP	Generator
Β-D-galp-(1->3)-β-D-glcpnac-(1->3)-β-D-galp-(1->4)-β-D-GLCP	Generator

Chemical Formula

C₂₆H₄₅NO₂₁

Average Molecular Weight

707.632

Monoisotopic Molecular Weight

707.248407473

IUPAC Name

N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide

Traditional Name

CAS Registry Number

7578-24-7

SMILES

CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C26H45NO21/c1-6(32)27-11-21(47-25-18(39)15(36)12(33)7(2-28)44-25)13(34)8(3-29)43-24(11)48-22-14(35)9(4-30)45-26(19(22)40)46-20-10(5-31)42-23(41)17(38)16(20)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18-,19-,20-,21-,22+,23-,24+,25+,26+/m1/s1

InChI Key

AXQLFFDZXPOFPO-UNTPKZLMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
N-acyl-alpha-hexosamine
Glycosyl compound
O-glycosyl compound
Oxane
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Polyol
Organopnictogen compound
Primary alcohol
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc (CHEBI:53481 )

Ontology

Not Available

Physical Properties

State

Solid

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
Water Solubility	216 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-8.5	ChemAxon
logS	-0.51	ALOGPS
pKa (Strongest Acidic)	11.16	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	356.7 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	144.26 m³·mol⁻¹	ChemAxon
Polarizability	66.21 Å³	ChemAxon
Number of Rings	4	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 Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	231.646	30932474
DeepCCS	[M-H]-	229.993	30932474
DeepCCS	[M-2H]-	264.028	30932474
DeepCCS	[M+Na]+	237.803	30932474
AllCCS	[M+H]+	245.1	32859911
AllCCS	[M+H-H2O]+	244.8	32859911
AllCCS	[M+NH4]+	245.4	32859911
AllCCS	[M+Na]+	245.5	32859911
AllCCS	[M-H]-	238.3	32859911
AllCCS	[M+Na-2H]-	240.2	32859911
AllCCS	[M+HCOO]-	242.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lacto-N-tetraose	CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	4504.8	Standard polar	33892256
Lacto-N-tetraose	CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	5076.4	Standard non polar	33892256
Lacto-N-tetraose	CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	5712.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lacto-N-tetraose GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lacto-N-tetraose GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lacto-N-tetraose GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lacto-N-tetraose GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lacto-N-tetraose GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lacto-N-tetraose GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lacto-N-tetraose GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lacto-N-tetraose GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lacto-N-tetraose GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lacto-N-tetraose GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lacto-N-tetraose GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lacto-N-tetraose GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lacto-N-tetraose GC-MS (TMS_1_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lacto-N-tetraose GC-MS (TMS_1_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lacto-N-tetraose GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lacto-N-tetraose GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lacto-N-tetraose GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lacto-N-tetraose GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lacto-N-tetraose GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lacto-N-tetraose GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lacto-N-tetraose GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lacto-N-tetraose GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lacto-N-tetraose GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lacto-N-tetraose GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lacto-N-tetraose GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacto-N-tetraose 10V, Positive-QTOF	splash10-0a4l-0001066900-89a9b0290f4b568a8e80	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacto-N-tetraose 20V, Positive-QTOF	splash10-054p-0203159300-3bef2f7d7c5da99c109c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacto-N-tetraose 40V, Positive-QTOF	splash10-00ss-9511067000-465c9e1255258dcdb8a9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacto-N-tetraose 10V, Negative-QTOF	splash10-0a4i-1010009600-75ed1df9cc5a4ad1d48f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacto-N-tetraose 20V, Negative-QTOF	splash10-0bt9-6202009200-695014bdccbea236ee6f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacto-N-tetraose 40V, Negative-QTOF	splash10-052f-9100221000-31c7145387c493f5339e	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Breast Milk

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Breast Milk	Detected and Quantified	506 +/- 284 uM	Adult (>18 years old)	Female	Normal	24027187	details
Breast Milk	Detected and Quantified	918.559(0-3872.082) uM	Adult (>18 years old)	Female	Normal	11787692	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

FDB019386

KNApSAcK ID

Not Available

Chemspider ID

4443269

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Lacto-N-tetraose

METLIN ID

Not Available

PubChem Compound

5279514

PDB ID

Not Available

ChEBI ID

53481

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Yamashita, Katsuko; Tachibana, Yoko; Kobata, Akira. Oligosaccharides of human milk: structures of three lacto-N-hexaose derivatives with H-haptenic structure. Archives of Biochemistry and Biophysics (1977), 182(2), 546-55.

Material Safety Data Sheet (MSDS)

Not Available

General References

Deo VK, Park EY: Multiple co-transfection and co-expression of human beta-1,3-N-acetylglucosaminyltransferase with human calreticulin chaperone cDNA in a single step in insect cells. Biotechnol Appl Biochem. 2006 Mar;43(Pt 3):129-35. [PubMed:16277601 ]
Ninonuevo MR, Park Y, Yin H, Zhang J, Ward RE, Clowers BH, German JB, Freeman SL, Killeen K, Grimm R, Lebrilla CB: A strategy for annotating the human milk glycome. J Agric Food Chem. 2006 Oct 4;54(20):7471-80. [PubMed:17002410 ]
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 ]
Erney R, Hilty M, Pickering L, Ruiz-Palacios G, Prieto P: Human milk oligosaccharides: a novel method provides insight into human genetics. Adv Exp Med Biol. 2001;501:285-97. [PubMed:11787692 ]
Chai W, Piskarev VE, Zhang Y, Lawson AM, Kogelberg H: Structural determination of novel lacto-N-decaose and its monofucosylated analogue from human milk by electrospray tandem mass spectrometry and 1H NMR spectroscopy. Arch Biochem Biophys. 2005 Feb 1;434(1):116-27. [PubMed:15629115 ]
Von Seggern CE, Cotter RJ: Fragmentation studies of noncovalent sugar-sugar complexes by infrared atmospheric pressure MALDI. J Am Soc Mass Spectrom. 2003 Oct;14(10):1158-65. [PubMed:14530096 ]

Showing metabocard for Lacto-N-tetraose (HMDB0006566)

MOL for HMDB0006566 (Lacto-N-tetraose)

3D MOL for HMDB0006566 (Lacto-N-tetraose)

3D SDF for HMDB0006566 (Lacto-N-tetraose)

3D-SDF for HMDB0006566 (Lacto-N-tetraose)

PDB for HMDB0006566 (Lacto-N-tetraose)

3D PDB for HMDB0006566 (Lacto-N-tetraose)

SMILES for HMDB0006566 (Lacto-N-tetraose)

INCHI for HMDB0006566 (Lacto-N-tetraose)

Structure for HMDB0006566 (Lacto-N-tetraose)

3D Structure for HMDB0006566 (Lacto-N-tetraose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra