NP-MRD: Showing NP-Card for N-Acetyllactosamine (NP0000163)

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Record Information

Version

1.0

Created at

2005-11-16 15:48:42 UTC

Updated at

2021-06-29 00:47:07 UTC

NP-MRD ID

NP0000163

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N-Acetyllactosamine

Description

N-Acetyllactosamine, also known as galb1-4glcnacb or lacnac, belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group. N-Acetyllactosamine exists in all living organisms, ranging from bacteria to humans.

Structure

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


  Mrv1652305271900222D          

 26 27  0  0  1  0            999 V2000
    0.5213    0.5892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5213    1.4202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2313    0.1700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1359    0.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2313    1.8281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1888    1.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9528    0.5892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2313   -0.6535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8460   -0.1359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9528    1.4202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9027    1.4202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666    0.1776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5637    0.2720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8460   -0.9670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6628    1.8318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666   -0.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2775   -0.1359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5637   -1.3862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1322   -1.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3804   -1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9565   -1.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2775   -0.9670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9877    0.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674   -2.2095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9914   -1.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6978   -0.1359    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
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  9  4  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  6  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  1  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  6  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  1  0  0  0
 18 24  1  1  0  0  0
 22 25  1  1  0  0  0
 23 26  1  0  0  0  0
  7 10  1  0  0  0  0
 18 22  1  0  0  0  0
M  END

HMDB0001542
     RDKit          3D
N-Acetyllactosamine
 51 52  0  0  0  0  0  0  0  0999 V2000
    4.7343    3.0595    2.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0306    2.2756    1.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0576    2.7089    0.3752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3224    1.0633    1.8548 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6580    0.3470    0.8200 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2159   -1.0383    0.5974 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5568   -0.8787    0.2497 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869   -1.6355   -0.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2025   -1.6698   -0.3392 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5946   -2.5324   -1.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1352   -3.8285   -1.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178   -0.2720   -0.3008 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7212   -0.3510   -0.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3342    0.2865   -1.4309 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0727    1.3381   -0.9142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2604    1.0349   -0.3294 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0598    0.3950    1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3682    1.2136    1.8977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1898    0.2023   -1.1615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3375   -0.1539   -0.4426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4664   -1.0030   -1.6697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2827   -1.9776   -0.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1891   -0.5310   -2.3249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6086    0.3317   -3.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1336    0.3204    1.0090 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7121    1.6042    1.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786    4.1408    2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.0686    3.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8056    2.7495    2.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080    0.7203    2.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8008    0.8920   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1843   -1.6647    1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9520   -0.1892    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269   -2.1294    0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095   -2.5817   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968   -2.1044   -2.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5795   -3.9233   -0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228    0.3020   -1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5082    0.7691   -2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613    2.0305   -0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0864    0.1670    1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5556   -0.5857    0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229    0.6988    2.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5520    0.8409   -1.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9716   -0.5341   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0969   -1.3986   -2.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4468   -2.9003   -1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911   -1.3614   -2.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4775    1.2706   -3.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8358   -0.3468    1.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4260    1.7597    2.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  1  0
 25  5  1  0
 23 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  6
  6 32  1  1
  7 33  1  0
  9 34  1  1
 10 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  6
 14 39  1  6
 16 40  1  1
 17 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  6
 20 45  1  0
 21 46  1  6
 22 47  1  0
 23 48  1  6
 24 49  1  0
 25 50  1  1
 26 51  1  0
M  END


  Mrv1652305271900222D          

 26 27  0  0  1  0            999 V2000
    0.5213    0.5892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5213    1.4202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2313    0.1700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1359    0.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2313    1.8281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1888    1.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9528    0.5892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2313   -0.6535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8460   -0.1359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9528    1.4202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9027    1.4202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666    0.1776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5637    0.2720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8460   -0.9670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6628    1.8318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666   -0.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2775   -0.1359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5637   -1.3862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1322   -1.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3804   -1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9565   -1.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2775   -0.9670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9877    0.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674   -2.2095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9914   -1.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6978   -0.1359    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
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  9  4  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  6  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  1  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  6  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  1  0  0  0
 18 24  1  1  0  0  0
 22 25  1  1  0  0  0
 23 26  1  0  0  0  0
  7 10  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0000163

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13-,14+/m1/s1

> <INCHI_KEY>
KFEUJDWYNGMDBV-LODBTCKLSA-N

> <FORMULA>
C14H25NO11

> <MOLECULAR_WEIGHT>
383.3484

> <EXACT_MASS>
383.142760647

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
35.65701397378713

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.80

> <JCHEM_LOGP>
-4.991410057333334

> <ALOGPS_LOGS>
-0.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.231138627153623

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.501288100055472

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083565282729

> <JCHEM_POLAR_SURFACE_AREA>
198.39999999999998

> <JCHEM_REFRACTIVITY>
79.43799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-acetyllactosamine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001542
     RDKit          3D
N-Acetyllactosamine
 51 52  0  0  0  0  0  0  0  0999 V2000
    4.7343    3.0595    2.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0306    2.2756    1.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0576    2.7089    0.3752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3224    1.0633    1.8548 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6580    0.3470    0.8200 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2159   -1.0383    0.5974 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5568   -0.8787    0.2497 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869   -1.6355   -0.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2025   -1.6698   -0.3392 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5946   -2.5324   -1.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1352   -3.8285   -1.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178   -0.2720   -0.3008 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7212   -0.3510   -0.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3342    0.2865   -1.4309 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0727    1.3381   -0.9142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2604    1.0349   -0.3294 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0598    0.3950    1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3682    1.2136    1.8977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1898    0.2023   -1.1615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3375   -0.1539   -0.4426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4664   -1.0030   -1.6697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2827   -1.9776   -0.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1891   -0.5310   -2.3249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6086    0.3317   -3.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1336    0.3204    1.0090 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7121    1.6042    1.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786    4.1408    2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.0686    3.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8056    2.7495    2.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080    0.7203    2.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8008    0.8920   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1843   -1.6647    1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9520   -0.1892    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269   -2.1294    0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095   -2.5817   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968   -2.1044   -2.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5795   -3.9233   -0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228    0.3020   -1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5082    0.7691   -2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613    2.0305   -0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0864    0.1670    1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5556   -0.5857    0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229    0.6988    2.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5520    0.8409   -1.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9716   -0.5341   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0969   -1.3986   -2.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4468   -2.9003   -1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911   -1.3614   -2.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4775    1.2706   -3.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8358   -0.3468    1.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4260    1.7597    2.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  1  0
 25  5  1  0
 23 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  6
  6 32  1  1
  7 33  1  0
  9 34  1  1
 10 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  6
 14 39  1  6
 16 40  1  1
 17 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  6
 20 45  1  0
 21 46  1  6
 22 47  1  0
 23 48  1  6
 24 49  1  0
 25 50  1  1
 26 51  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       0.973   1.100   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.973   2.651   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.298   0.317   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.254   0.515   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       2.298   3.412   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.352   3.412   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.645   1.100   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.298  -1.220   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.579  -0.254   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.645   2.651   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.685   2.651   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       4.978   0.332   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      -2.919   0.508   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.579  -1.805   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.971   3.419   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.978  -1.199   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.251  -0.254   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.919  -2.588   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.247  -2.573   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.310  -1.960   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.652  -1.967   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.251  -1.805   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.577   0.508   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.926  -4.124   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -5.584  -2.566   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -6.903  -0.254   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10                                                       
CONECT    6    2   11                                                       
CONECT    7    3   12   10                                                  
CONECT    8    3                                                            
CONECT    9    4   13   14                                                  
CONECT   10    5   15    7                                                  
CONECT   11    6                                                            
CONECT   12    7   16                                                       
CONECT   13    9   17                                                       
CONECT   14    9   18   19                                                  
CONECT   15   10                                                            
CONECT   16   12   20   21                                                  
CONECT   17   13   22   23                                                  
CONECT   18   14   24   22                                                  
CONECT   19   14                                                            
CONECT   20   16                                                            
CONECT   21   16                                                            
CONECT   22   17   25   18                                                  
CONECT   23   17   26                                                       
CONECT   24   18                                                            
CONECT   25   22                                                            
CONECT   26   23                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0001542
HETATM    1  C1  UNL     1       4.734   3.059   2.596  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.031   2.276   1.577  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.058   2.709   0.375  1.00  0.00           O  
HETATM    4  N1  UNL     1       3.322   1.063   1.855  1.00  0.00           N  
HETATM    5  C3  UNL     1       2.658   0.347   0.820  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.216  -1.038   0.597  1.00  0.00           C  
HETATM    7  O2  UNL     1       4.557  -0.879   0.250  1.00  0.00           O  
HETATM    8  O3  UNL     1       2.587  -1.635  -0.489  1.00  0.00           O  
HETATM    9  C5  UNL     1       1.203  -1.670  -0.339  1.00  0.00           C  
HETATM   10  C6  UNL     1       0.595  -2.532  -1.391  1.00  0.00           C  
HETATM   11  O4  UNL     1       1.135  -3.829  -1.245  1.00  0.00           O  
HETATM   12  C7  UNL     1       0.618  -0.272  -0.301  1.00  0.00           C  
HETATM   13  O5  UNL     1      -0.721  -0.351  -0.386  1.00  0.00           O  
HETATM   14  C8  UNL     1      -1.334   0.287  -1.431  1.00  0.00           C  
HETATM   15  O6  UNL     1      -2.073   1.338  -0.914  1.00  0.00           O  
HETATM   16  C9  UNL     1      -3.260   1.035  -0.329  1.00  0.00           C  
HETATM   17  C10 UNL     1      -3.060   0.395   1.018  1.00  0.00           C  
HETATM   18  O7  UNL     1      -2.368   1.214   1.898  1.00  0.00           O  
HETATM   19  C11 UNL     1      -4.190   0.202  -1.161  1.00  0.00           C  
HETATM   20  O8  UNL     1      -5.338  -0.154  -0.443  1.00  0.00           O  
HETATM   21  C12 UNL     1      -3.466  -1.003  -1.670  1.00  0.00           C  
HETATM   22  O9  UNL     1      -3.283  -1.978  -0.724  1.00  0.00           O  
HETATM   23  C13 UNL     1      -2.189  -0.531  -2.325  1.00  0.00           C  
HETATM   24  O10 UNL     1      -2.609   0.332  -3.370  1.00  0.00           O  
HETATM   25  C14 UNL     1       1.134   0.320   1.009  1.00  0.00           C  
HETATM   26  O11 UNL     1       0.712   1.604   1.213  1.00  0.00           O  
HETATM   27  H1  UNL     1       4.779   4.141   2.275  1.00  0.00           H  
HETATM   28  H2  UNL     1       4.195   3.069   3.567  1.00  0.00           H  
HETATM   29  H3  UNL     1       5.806   2.749   2.711  1.00  0.00           H  
HETATM   30  H4  UNL     1       3.308   0.720   2.840  1.00  0.00           H  
HETATM   31  H5  UNL     1       2.801   0.892  -0.160  1.00  0.00           H  
HETATM   32  H6  UNL     1       3.184  -1.665   1.505  1.00  0.00           H  
HETATM   33  H7  UNL     1       4.952  -0.189   0.865  1.00  0.00           H  
HETATM   34  H8  UNL     1       0.927  -2.129   0.656  1.00  0.00           H  
HETATM   35  H9  UNL     1      -0.509  -2.582  -1.156  1.00  0.00           H  
HETATM   36  H10 UNL     1       0.797  -2.104  -2.385  1.00  0.00           H  
HETATM   37  H11 UNL     1       1.579  -3.923  -0.355  1.00  0.00           H  
HETATM   38  H12 UNL     1       1.123   0.302  -1.103  1.00  0.00           H  
HETATM   39  H13 UNL     1      -0.508   0.769  -2.029  1.00  0.00           H  
HETATM   40  H14 UNL     1      -3.761   2.030  -0.111  1.00  0.00           H  
HETATM   41  H15 UNL     1      -4.086   0.167   1.438  1.00  0.00           H  
HETATM   42  H16 UNL     1      -2.556  -0.586   0.995  1.00  0.00           H  
HETATM   43  H17 UNL     1      -1.723   0.699   2.461  1.00  0.00           H  
HETATM   44  H18 UNL     1      -4.552   0.841  -1.999  1.00  0.00           H  
HETATM   45  H19 UNL     1      -5.972  -0.534  -1.085  1.00  0.00           H  
HETATM   46  H20 UNL     1      -4.097  -1.399  -2.523  1.00  0.00           H  
HETATM   47  H21 UNL     1      -3.447  -2.900  -1.077  1.00  0.00           H  
HETATM   48  H22 UNL     1      -1.691  -1.361  -2.837  1.00  0.00           H  
HETATM   49  H23 UNL     1      -2.477   1.271  -3.146  1.00  0.00           H  
HETATM   50  H24 UNL     1       0.836  -0.347   1.817  1.00  0.00           H  
HETATM   51  H25 UNL     1       0.426   1.760   2.148  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    3    4
CONECT    4    5   30
CONECT    5    6   25   31
CONECT    6    7    8   32
CONECT    7   33
CONECT    8    9
CONECT    9   10   12   34
CONECT   10   11   35   36
CONECT   11   37
CONECT   12   13   25   38
CONECT   13   14
CONECT   14   15   23   39
CONECT   15   16
CONECT   16   17   19   40
CONECT   17   18   41   42
CONECT   18   43
CONECT   19   20   21   44
CONECT   20   45
CONECT   21   22   23   46
CONECT   22   47
CONECT   23   24   48
CONECT   24   49
CONECT   25   26   50
CONECT   26   51
END

HMDB0001542
     RDKit          3D
N-Acetyllactosamine
 51 52  0  0  0  0  0  0  0  0999 V2000
    4.7343    3.0595    2.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0306    2.2756    1.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0576    2.7089    0.3752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3224    1.0633    1.8548 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6580    0.3470    0.8200 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2159   -1.0383    0.5974 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5568   -0.8787    0.2497 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869   -1.6355   -0.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2025   -1.6698   -0.3392 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5946   -2.5324   -1.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1352   -3.8285   -1.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178   -0.2720   -0.3008 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7212   -0.3510   -0.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3342    0.2865   -1.4309 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0727    1.3381   -0.9142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2604    1.0349   -0.3294 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0598    0.3950    1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3682    1.2136    1.8977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1898    0.2023   -1.1615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3375   -0.1539   -0.4426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4664   -1.0030   -1.6697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2827   -1.9776   -0.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1891   -0.5310   -2.3249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6086    0.3317   -3.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1336    0.3204    1.0090 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7121    1.6042    1.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786    4.1408    2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.0686    3.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8056    2.7495    2.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080    0.7203    2.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8008    0.8920   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1843   -1.6647    1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9520   -0.1892    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269   -2.1294    0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095   -2.5817   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968   -2.1044   -2.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5795   -3.9233   -0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228    0.3020   -1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5082    0.7691   -2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613    2.0305   -0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0864    0.1670    1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5556   -0.5857    0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229    0.6988    2.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5520    0.8409   -1.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9716   -0.5341   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0969   -1.3986   -2.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4468   -2.9003   -1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911   -1.3614   -2.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4775    1.2706   -3.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8358   -0.3468    1.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4260    1.7597    2.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  1  0
 25  5  1  0
 23 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  6
  6 32  1  1
  7 33  1  0
  9 34  1  1
 10 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  6
 14 39  1  6
 16 40  1  1
 17 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  6
 20 45  1  0
 21 46  1  6
 22 47  1  0
 23 48  1  6
 24 49  1  0
 25 50  1  1
 26 51  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
beta-D-Galactosyl-1,4-N-acetyl-D-glucosamine	ChEBI
Galb1-4glcnacb	ChEBI
Galbeta1-4glcnacbeta	ChEBI
LacNAc	ChEBI
N-Acetyl-beta-lactosamine	ChEBI
WURCS=2.0/2,2,1/[a2122h-1b_1-5_2*ncc/3=o][a2112h-1b_1-5]/1-2/a4-b1	ChEBI
beta-D-Galactosyl-1,4-N-acetyl-beta-D-glucosamine	Kegg
b-D-Galactosyl-1,4-N-acetyl-D-glucosamine	Generator
Β-D-galactosyl-1,4-N-acetyl-D-glucosamine	Generator
N-Acetyl-b-lactosamine	Generator
N-Acetyl-β-lactosamine	Generator
b-D-Galactosyl-1,4-N-acetyl-b-D-glucosamine	Generator
Β-D-galactosyl-1,4-N-acetyl-β-D-glucosamine	Generator
beta-delta-Galactosyl-1,4-N-acetyl-beta-delta-glucosamine	HMDB
beta-delta-Galactosyl-1,4-N-acetyl-delta-glucosamine	HMDB
D-Galactopyranosyl	HMDB
delta-Galactopyranosyl	HMDB
N-Acetyl-lactosamine	HMDB
ACETYL lactosamine	HMDB

Chemical Formula

C₁₄H₂₅NO₁₁

Average Mass

383.3484 Da

Monoisotopic Mass

383.14276 Da

IUPAC Name

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

Traditional Name

N-acetyllactosamine

CAS Registry Number

32181-59-2

SMILES

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

InChI Identifier

InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13-,14+/m1/s1

InChI Key

KFEUJDWYNGMDBV-LODBTCKLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Acylaminosugars

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

beta-D-galactopyranosyl-(1->4)-N-acetyl-D-glucosamine (CHEBI:16153 )

Physical Properties

State

Solid

Experimental 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

Predicted Properties

Property	Value	Source
Water Solubility	259 g/L	ALOGPS
logP	-2.8	ALOGPS
logP	-5	ChemAxon
logS	-0.17	ALOGPS
pKa (Strongest Acidic)	11.5	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	198.4 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	79.44 m³·mol⁻¹	ChemAxon
Polarizability	35.66 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0001542

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB019860

KNApSAcK ID

Not Available

Chemspider ID

388404

KEGG Compound ID

C00611

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

N-Acetyllactosamine

METLIN ID

4231

PubChem Compound

439271

PDB ID

Not Available

ChEBI ID

16153

Good Scents ID

rw1683271

References

General References

Jung SK, Fujimoto D: A novel beta-galactoside-binding lectin in adult rat kidney. J Biochem. 1994 Sep;116(3):547-53. [PubMed:7852273 ]
Mollicone R, Candelier JJ, Mennesson B, Couillin P, Venot AP, Oriol R: Five specificity patterns of (1----3)-alpha-L-fucosyltransferase activity defined by use of synthetic oligosaccharide acceptors. Differential expression of the enzymes during human embryonic development and in adult tissues. Carbohydr Res. 1992 Apr 10;228(1):265-76. [PubMed:1366057 ]
Yu LC, Twu YC, Chang CY, Lin M: Molecular basis of the adult i phenotype and the gene responsible for the expression of the human blood group I antigen. Blood. 2001 Dec 15;98(13):3840-5. [PubMed:11739194 ]
Dabelsteen E, Buschard K, Hakomori S, Young WW: Pattern of distribution of blood group antigens on human epidermal cells during maturation. J Invest Dermatol. 1984 Jan;82(1):13-7. [PubMed:6361167 ]
Ahmed H, Pohl J, Fink NE, Strobel F, Vasta GR: The primary structure and carbohydrate specificity of a beta-galactosyl-binding lectin from toad (Bufo arenarum Hensel) ovary reveal closer similarities to the mammalian galectin-1 than to the galectin from the clawed frog Xenopus laevis. J Biol Chem. 1996 Dec 20;271(51):33083-94. [PubMed:8955156 ]
Hosomi O, Takeya A: The relationship between the (beta 1-3) N-acetylglucosaminyltransferase and the presence of oligosaccharides containing lacto-N-triose II structure in bovine and human milk. Nihon Juigaku Zasshi. 1989 Feb;51(1):1-6. [PubMed:2522567 ]
Jinno K, Moriwaki S, Govindarajan S, Okada Y, Tsuji T: Blood group antigens in the intrahepatic biliary tree. II. Type 1 chain N-acetyllactosamine-related carbohydrate antigens in the proliferated bile ductules. J Hepatol. 1989 May;8(3):330-7. [PubMed:2732447 ]
Takeya A, Hosomi O, Kogure T: The presence of N-acetyllactosamine and lactose: beta (1-3)N-acetylglucosaminyltransferase activity in human urine. Jpn J Med Sci Biol. 1985 Feb;38(1):1-8. [PubMed:3160874 ]
Draberova L, Cerna H, Brodska H, Boubelik M, Watt SM, Stanners CP, Draber P: Soluble isoforms of CEACAM1 containing the A2 domain: increased serum levels in patients with obstructive jaundice and differences in 3-fucosyl-N-acetyl-lactosamine moiety. Immunology. 2000 Oct;101(2):279-87. [PubMed:11012782 ]
Kojima S, Eguchi H, Ookawara T, Fujiwara N, Yasuda J, Nakagawa K, Yamamura T, Suzuki K: Clostridium botulinum type A progenitor toxin binds to Intestine-407 cells via N-acetyllactosamine moiety. Biochem Biophys Res Commun. 2005 Jun 3;331(2):571-6. [PubMed:15850798 ]
Hosomi O, Takeya A, Kogure T: Human serum contains N-acetyllactosamine: beta 1-3 N-acetylglucosaminyltransferase activity. J Biochem. 1984 Jun;95(6):1655-9. [PubMed:6236210 ]
Dabelsteen E, Holbrook K, Clausen H, Hakomori S: Cell surface carbohydrate changes during embryonic and fetal skin development. J Invest Dermatol. 1986 Jul;87(1):81-5. [PubMed:3522754 ]
Argueso P, Spurr-Michaud S, Tisdale A, Gipson IK: Variation in the amount of T antigen and N-acetyllactosamine oligosaccharides in human cervical mucus secretions with the menstrual cycle. J Clin Endocrinol Metab. 2002 Dec;87(12):5641-8. [PubMed:12466366 ]

Showing NP-Card for N-Acetyllactosamine (NP0000163)

MOL for NP0000163 (N-Acetyllactosamine)

3D MOL for NP0000163 (N-Acetyllactosamine)

3D SDF for NP0000163 (N-Acetyllactosamine)

3D-SDF for NP0000163 (N-Acetyllactosamine)

PDB for NP0000163 (N-Acetyllactosamine)

3D PDB for NP0000163 (N-Acetyllactosamine)

SMILES for NP0000163 (N-Acetyllactosamine)

INCHI for NP0000163 (N-Acetyllactosamine)

Structure for NP0000163 (N-Acetyllactosamine)

3D Structure for NP0000163 (N-Acetyllactosamine)