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Showing metabocard for Monofucosyllacto-N-hexaose (HMDB0006612)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2007-05-25 10:10:56 UTC
Update Date2021-09-14 15:18:58 UTC
HMDB IDHMDB0006612
Secondary Accession Numbers
  • HMDB0001994
  • HMDB01994
  • HMDB06612
Metabolite Identification
Common NameMonofucosyllacto-N-hexaose
DescriptionMonofucosyllacto-N-hexaose 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. Monofucosyllacto-N-hexaose has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make monofucosyllacto-N-hexaose a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Monofucosyllacto-N-hexaose.
Structure
Data?1582752396
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006612 (Monofucosyllacto-N-hexaose)


  Mrv0541 02231220452D          

 83 88  0  0  1  0            999 V2000
   21.8160   -7.0678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3871   -6.2428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9581   -8.7180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5306   -8.3053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1496   -5.5284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9581   -9.5430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8160   -9.5430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1002   -9.5430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2437  -10.7805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3856  -10.7805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2450   -6.2428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2122   -4.8140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2421   -9.5430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6740   -7.0678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3871   -3.3850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6740   -8.7180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7371   -3.3850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5291  -12.0180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5291   -8.7180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1002  -11.1930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5278  -10.7805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2421  -11.1930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2437   -8.3053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9594   -9.9555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8133   -8.7180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9568  -12.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3843   -9.5430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3843  -11.1930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0006612 (Monofucosyllacto-N-hexaose)

HMDB0006612
     RDKit          3D
Monofucosyllacto-N-hexaose
161166  0  0  0  0  0  0  0  0999 V2000
    8.0358    2.6066    0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7943    1.8397    0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8273    2.5116    0.9889 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8483    0.4236    0.7711 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6505   -0.4078    1.1824 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0757   -1.8193    1.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3345   -2.0892    0.8705 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2038   -2.9483    0.5871 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2732   -4.0330    1.6284 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3684   -4.8203    1.2792 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2375   -6.1819    1.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3719   -6.9699    1.4865 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6416   -4.1636    1.7872 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9061   -4.4777    3.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4818   -2.6523    1.5697 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8386   -2.0835    2.6526 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5801   -2.4940    0.3422 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1764   -3.0613   -0.7837 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1782   -2.6659    0.1080 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7568   -3.8402   -0.2099 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273   -1.7656   -0.9534 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8983   -2.5819   -1.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8355   -3.2128   -2.7981 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6955   -1.0183   -0.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6130    0.0646    0.2635 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6569    0.9509    0.7664 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370    1.3937   -0.3220 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4704    0.8413   -0.0810 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5052    0.0319    1.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227    1.8720    0.1433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4956    1.4066    1.1094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554    0.9269    0.4694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0791   -0.2251    1.0634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8568   -1.3491    0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1078   -2.2475   -0.0429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7613   -3.3796   -0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3122   -2.9950   -2.1891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1880   -1.3364   -0.4870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2856   -1.9747   -1.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6948   -1.4006   -2.2298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0033   -1.0183   -2.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9234   -1.5326   -2.9316 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3463   -1.3768   -2.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2294   -2.0052   -3.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8598   -2.9650   -3.3424 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6164   -3.7854   -2.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4611   -3.4826   -3.3689 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1206   -4.2108   -2.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5503   -2.2629   -3.4658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9895   -1.5779   -4.6175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5906   -0.5579    0.7321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5813    0.3766    0.3295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6513    0.3172    1.2222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7604   -0.4000    0.8079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6776   -0.6175    1.8331 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9553   -1.4084    2.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1412    0.6671    2.4142 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7083    0.8097    3.7459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5809    1.8481    1.6324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8965    3.0492    2.1988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0571    1.6774    1.6244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5969    2.6730    0.7466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4998    0.1082    1.4813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5913   -0.3191    2.8616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6680   -0.6941    4.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0006612 (Monofucosyllacto-N-hexaose)


  Mrv0541 02231220452D          

 83 88  0  0  1  0            999 V2000
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   17.5291  -11.1930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6712  -11.1930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.2450   -9.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9121   -4.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5278   -9.9555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5291   -7.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8133   -9.5430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6712  -12.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0987   -9.9555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0987  -10.7805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8133  -11.1930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2437  -12.4305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9568   -8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8133  -12.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9581  -13.6681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9568   -7.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6727  -12.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9581  -14.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0006612

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](C[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)OO[C@H]2O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)C(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C46H78N2O35/c1-11-23(59)28(64)31(67)42(72-11)79-39-21(47-12(2)55)17(4-14(5-49)36(39)76-43-32(68)29(65)25(61)18(8-52)74-43)82-83-46-35(71)40(34(70)45(81-46)77-37(16(58)7-51)24(60)15(57)6-50)80-41-22(48-13(3)56)38(27(63)20(10-54)73-41)78-44-33(69)30(66)26(62)19(9-53)75-44/h6,11,14-46,49,51-54,57-71H,4-5,7-10H2,1-3H3,(H,47,55)(H,48,56)/t11-,14+,15-,16+,17+,18+,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29-,30-,31-,32+,33+,34+,35+,36+,37+,38?,39+,40+,41-,42-,43-,44-,45+,46+/m0/s1

> <INCHI_KEY>
GKEWHGPIQCSUCC-JJGOEJEFSA-N

> <FORMULA>
C46H78N2O35

> <MOLECULAR_WEIGHT>
1219.1039

> <EXACT_MASS>
1218.438512276

> <JCHEM_ACCEPTOR_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
114.48863945819001

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
22

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1R,2R,3R,4R,6R)-6-{[(2R,3R,4R,5R,6R)-4-{[(2S,3R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-2-yl]peroxy}-4-(hydroxymethyl)-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}cyclohexyl]acetamide

> <ALOGPS_LOGP>
-2.07

> <JCHEM_LOGP>
-13.31388146433333

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.644717042718922

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.30365262989708

> <JCHEM_PKA_STRONGEST_BASIC>
-3.889438268393376

> <JCHEM_POLAR_SURFACE_AREA>
590.6300000000001

> <JCHEM_REFRACTIVITY>
252.3710999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.97e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1R,2R,3R,4R,6R)-6-{[(2R,3R,4R,5R,6R)-4-{[(2S,3R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-2-yl]peroxy}-4-(hydroxymethyl)-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}cyclohexyl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0006612 (Monofucosyllacto-N-hexaose)

HMDB0006612
     RDKit          3D
Monofucosyllacto-N-hexaose
161166  0  0  0  0  0  0  0  0999 V2000
    8.0358    2.6066    0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7943    1.8397    0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8273    2.5116    0.9889 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8483    0.4236    0.7711 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6505   -0.4078    1.1824 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0757   -1.8193    1.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3345   -2.0892    0.8705 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2038   -2.9483    0.5871 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2732   -4.0330    1.6284 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3684   -4.8203    1.2792 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2375   -6.1819    1.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3719   -6.9699    1.4865 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6416   -4.1636    1.7872 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9061   -4.4777    3.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4818   -2.6523    1.5697 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8386   -2.0835    2.6526 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5801   -2.4940    0.3422 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1764   -3.0613   -0.7837 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1782   -2.6659    0.1080 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7568   -3.8402   -0.2099 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273   -1.7656   -0.9534 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8983   -2.5819   -1.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8355   -3.2128   -2.7981 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6955   -1.0183   -0.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6130    0.0646    0.2635 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6569    0.9509    0.7664 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370    1.3937   -0.3220 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4704    0.8413   -0.0810 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5052    0.0319    1.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227    1.8720    0.1433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4956    1.4066    1.1094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554    0.9269    0.4694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0791   -0.2251    1.0634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8568   -1.3491    0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1078   -2.2475   -0.0429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7613   -3.3796   -0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3122   -2.9950   -2.1891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1880   -1.3364   -0.4870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2856   -1.9747   -1.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6948   -1.4006   -2.2298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0033   -1.0183   -2.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9234   -1.5326   -2.9316 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3463   -1.3768   -2.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2294   -2.0052   -3.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8598   -2.9650   -3.3424 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6164   -3.7854   -2.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4611   -3.4826   -3.3689 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1206   -4.2108   -2.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5503   -2.2629   -3.4658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9895   -1.5779   -4.6175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5906   -0.5579    0.7321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5813    0.3766    0.3295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6513    0.3172    1.2222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7604   -0.4000    0.8079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6776   -0.6175    1.8331 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9553   -1.4084    2.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1412    0.6671    2.4142 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7083    0.8097    3.7459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5809    1.8481    1.6324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8965    3.0492    2.1988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0571    1.6774    1.6244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5969    2.6730    0.7466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4998    0.1082    1.4813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5913   -0.3191    2.8616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6680   -0.6941    4.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4791   -2.1966    4.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4425   -0.4885    5.2441 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9331    3.0895    0.5535 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497    3.5601   -0.6030 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7672    4.9028   -0.6480 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115    5.5976   -1.4854 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6957    6.1586   -2.6214 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7421    6.9846   -2.2738 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416    6.9485   -3.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460    6.2266   -4.0714 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1613    6.5502   -0.6274 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7741    7.3602   -1.2255 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1000    7.3144    0.3275 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0017    6.4052    0.8756 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543    8.4795   -0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957    9.4839   -0.6901 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9376    2.8146   -0.5704 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6543    3.0664   -1.7847 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6701    2.8954    1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6510    3.4978   -0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5690    2.0030   -0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7161   -0.0738    0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4156    0.0226    2.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7738   -2.4609    1.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9051   -3.7617   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3863   -4.9407    0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3515   -6.7595    1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2417   -6.1598    2.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7012   -6.7122    0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0586   -4.2270    3.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0006612 (Monofucosyllacto-N-hexaose)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      40.723 -13.193   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      38.056 -11.653   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      35.388 -16.274   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      42.057 -15.503   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      35.746 -10.320   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      35.388 -17.814   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      40.723 -17.814   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      30.054 -17.814   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      34.055 -20.124   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      28.720 -20.124   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      43.391 -11.653   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      39.596  -8.986   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      24.719 -17.814   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      46.058 -13.193   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      38.056  -6.319   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      46.058 -16.274   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      34.976  -6.319   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      32.721 -22.434   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      32.721 -16.274   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      30.054 -20.894   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      23.385 -20.124   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      24.719 -20.894   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      34.055 -15.503   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      44.724 -18.584   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      22.051 -16.274   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      26.053 -23.204   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      19.384 -17.814   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      19.384 -20.894   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      32.721 -25.514   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      35.388 -20.894   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      20.718 -23.204   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      24.719 -16.274   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      36.722 -24.744   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      38.056 -22.434   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      34.055 -27.824   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0      35.388 -13.193   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0      27.386 -16.274   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      39.390 -13.963   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      38.056 -13.193   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      39.390 -15.503   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      36.722 -13.963   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      36.722 -15.503   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      38.056 -16.274   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      40.723 -16.274   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      42.057 -13.963   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      37.286 -10.320   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      43.391 -13.193   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      38.056  -8.986   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      44.724 -13.963   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      37.286  -7.652   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      44.724 -15.503   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      43.391 -16.274   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      35.746  -7.652   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      34.976  -8.986   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      31.387 -18.584   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      34.055 -18.584   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      32.721 -17.814   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      34.055 -13.963   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      27.386 -17.814   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      26.053 -18.584   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      28.720 -18.584   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      31.387 -20.124   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      26.053 -20.124   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      32.721 -20.894   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      27.386 -20.894   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      43.391 -17.814   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      33.436  -8.986   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      23.385 -18.584   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      32.721 -13.193   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      22.051 -17.814   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      27.386 -22.434   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      20.718 -18.584   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      20.718 -20.124   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      22.051 -20.894   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      34.055 -23.204   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      26.053 -15.503   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      34.055 -24.744   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      35.388 -22.434   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      22.051 -22.434   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      35.388 -25.514   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      26.053 -13.963   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      36.722 -23.204   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      35.388 -27.054   0.000  0.00  0.00           C+0
CONECT    1   38   45                                                       
CONECT    2   39   46                                                       
CONECT    3    6   42                                                       
CONECT    4   45   52                                                       
CONECT    5   46   54                                                       
CONECT    6    3   56                                                       
CONECT    7   44                                                            
CONECT    8   55   61                                                       
CONECT    9   56   64                                                       
CONECT   10   61   65                                                       
CONECT   11   47                                                            
CONECT   12   48                                                            
CONECT   13   60   68                                                       
CONECT   14   49                                                            
CONECT   15   50                                                            
CONECT   16   51                                                            
CONECT   17   53                                                            
CONECT   18   64   75                                                       
CONECT   19   57                                                            
CONECT   20   62                                                            
CONECT   21   68   74                                                       
CONECT   22   63                                                            
CONECT   23   58                                                            
CONECT   24   66                                                            
CONECT   25   70                                                            
CONECT   26   71                                                            
CONECT   27   72                                                            
CONECT   28   73                                                            
CONECT   29   77                                                            
CONECT   30   78                                                            
CONECT   31   79                                                            
CONECT   32   76                                                            
CONECT   33   80                                                            
CONECT   34   82                                                            
CONECT   35   83                                                            
CONECT   36   41   58                                                       
CONECT   37   59   76                                                       
CONECT   38    1   39   40                                                  
CONECT   39    2   38   41                                                  
CONECT   40   38   43   44                                                  
CONECT   41   36   39   42                                                  
CONECT   42    3   41   43                                                  
CONECT   43   40   42                                                       
CONECT   44    7   40                                                       
CONECT   45    1    4   47                                                  
CONECT   46    2    5   48                                                  
CONECT   47   11   45   49                                                  
CONECT   48   12   46   50                                                  
CONECT   49   14   47   51                                                  
CONECT   50   15   48   53                                                  
CONECT   51   16   49   52                                                  
CONECT   52    4   51   66                                                  
CONECT   53   17   50   54                                                  
CONECT   54    5   53   67                                                  
CONECT   55    8   57   62                                                  
CONECT   56    6    9   57                                                  
CONECT   57   19   55   56                                                  
CONECT   58   23   36   69                                                  
CONECT   59   37   60   61                                                  
CONECT   60   13   59   63                                                  
CONECT   61    8   10   59                                                  
CONECT   62   20   55   64                                                  
CONECT   63   22   60   65                                                  
CONECT   64    9   18   62                                                  
CONECT   65   10   63   71                                                  
CONECT   66   24   52                                                       
CONECT   67   54                                                            
CONECT   68   13   21   70                                                  
CONECT   69   58                                                            
CONECT   70   25   68   72                                                  
CONECT   71   26   65                                                       
CONECT   72   27   70   73                                                  
CONECT   73   28   72   74                                                  
CONECT   74   21   73   79                                                  
CONECT   75   18   77   78                                                  
CONECT   76   32   37   81                                                  
CONECT   77   29   75   80                                                  
CONECT   78   30   75   82                                                  
CONECT   79   31   74                                                       
CONECT   80   33   77   83                                                  
CONECT   81   76                                                            
CONECT   82   34   78                                                       
CONECT   83   35   80                                                       
MASTER        0    0    0    0    0    0    0    0   83    0  176    0
END
Download

3D PDB for HMDB0006612 (Monofucosyllacto-N-hexaose)

COMPND    HMDB0006612
HETATM    1  C1  UNL     1       8.036   2.607   0.254  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.794   1.840   0.707  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.827   2.512   0.989  1.00  0.00           O  
HETATM    4  N1  UNL     1       6.848   0.424   0.771  1.00  0.00           N  
HETATM    5  C3  UNL     1       5.650  -0.408   1.182  1.00  0.00           C  
HETATM    6  C4  UNL     1       6.076  -1.819   1.124  1.00  0.00           C  
HETATM    7  O2  UNL     1       7.334  -2.089   0.870  1.00  0.00           O  
HETATM    8  C5  UNL     1       8.204  -2.948   0.587  1.00  0.00           C  
HETATM    9  O3  UNL     1       8.273  -4.033   1.628  1.00  0.00           O  
HETATM   10  C6  UNL     1       9.368  -4.820   1.279  1.00  0.00           C  
HETATM   11  C7  UNL     1       9.238  -6.182   1.847  1.00  0.00           C  
HETATM   12  O4  UNL     1      10.372  -6.970   1.486  1.00  0.00           O  
HETATM   13  C8  UNL     1      10.642  -4.164   1.787  1.00  0.00           C  
HETATM   14  O5  UNL     1      10.906  -4.478   3.089  1.00  0.00           O  
HETATM   15  C9  UNL     1      10.482  -2.652   1.570  1.00  0.00           C  
HETATM   16  O6  UNL     1       9.839  -2.083   2.653  1.00  0.00           O  
HETATM   17  C10 UNL     1       9.580  -2.494   0.342  1.00  0.00           C  
HETATM   18  O7  UNL     1      10.176  -3.061  -0.784  1.00  0.00           O  
HETATM   19  C11 UNL     1       5.178  -2.666   0.108  1.00  0.00           C  
HETATM   20  O8  UNL     1       5.757  -3.840  -0.210  1.00  0.00           O  
HETATM   21  C12 UNL     1       4.627  -1.766  -0.953  1.00  0.00           C  
HETATM   22  C13 UNL     1       3.898  -2.582  -1.961  1.00  0.00           C  
HETATM   23  O9  UNL     1       4.836  -3.213  -2.798  1.00  0.00           O  
HETATM   24  O10 UNL     1       3.695  -1.018  -0.149  1.00  0.00           O  
HETATM   25  C14 UNL     1       4.613   0.065   0.264  1.00  0.00           C  
HETATM   26  O11 UNL     1       3.657   0.951   0.766  1.00  0.00           O  
HETATM   27  C15 UNL     1       2.837   1.394  -0.322  1.00  0.00           C  
HETATM   28  C16 UNL     1       1.470   0.841  -0.081  1.00  0.00           C  
HETATM   29  O12 UNL     1       1.505   0.032   1.131  1.00  0.00           O  
HETATM   30  C17 UNL     1       0.423   1.872   0.143  1.00  0.00           C  
HETATM   31  O13 UNL     1      -0.496   1.407   1.109  1.00  0.00           O  
HETATM   32  O14 UNL     1      -1.555   0.927   0.469  1.00  0.00           O  
HETATM   33  C18 UNL     1      -2.079  -0.225   1.063  1.00  0.00           C  
HETATM   34  C19 UNL     1      -1.857  -1.349   0.131  1.00  0.00           C  
HETATM   35  C20 UNL     1      -3.108  -2.247  -0.043  1.00  0.00           C  
HETATM   36  C21 UNL     1      -2.761  -3.380  -0.934  1.00  0.00           C  
HETATM   37  O15 UNL     1      -2.312  -2.995  -2.189  1.00  0.00           O  
HETATM   38  C22 UNL     1      -4.188  -1.336  -0.487  1.00  0.00           C  
HETATM   39  O16 UNL     1      -5.286  -1.975  -1.057  1.00  0.00           O  
HETATM   40  C23 UNL     1      -5.695  -1.401  -2.230  1.00  0.00           C  
HETATM   41  O17 UNL     1      -7.003  -1.018  -2.092  1.00  0.00           O  
HETATM   42  C24 UNL     1      -7.923  -1.533  -2.932  1.00  0.00           C  
HETATM   43  C25 UNL     1      -9.346  -1.377  -2.297  1.00  0.00           C  
HETATM   44  O18 UNL     1     -10.229  -2.005  -3.186  1.00  0.00           O  
HETATM   45  C26 UNL     1      -7.860  -2.965  -3.342  1.00  0.00           C  
HETATM   46  O19 UNL     1      -8.616  -3.785  -2.505  1.00  0.00           O  
HETATM   47  C27 UNL     1      -6.461  -3.483  -3.369  1.00  0.00           C  
HETATM   48  O20 UNL     1      -6.121  -4.211  -2.264  1.00  0.00           O  
HETATM   49  C28 UNL     1      -5.550  -2.263  -3.466  1.00  0.00           C  
HETATM   50  O21 UNL     1      -5.990  -1.578  -4.617  1.00  0.00           O  
HETATM   51  C29 UNL     1      -4.591  -0.558   0.732  1.00  0.00           C  
HETATM   52  O22 UNL     1      -5.581   0.377   0.329  1.00  0.00           O  
HETATM   53  C30 UNL     1      -6.651   0.317   1.222  1.00  0.00           C  
HETATM   54  O23 UNL     1      -7.760  -0.400   0.808  1.00  0.00           O  
HETATM   55  C31 UNL     1      -8.678  -0.618   1.833  1.00  0.00           C  
HETATM   56  C32 UNL     1      -7.955  -1.408   2.936  1.00  0.00           C  
HETATM   57  C33 UNL     1      -9.141   0.667   2.414  1.00  0.00           C  
HETATM   58  O24 UNL     1      -8.708   0.810   3.746  1.00  0.00           O  
HETATM   59  C34 UNL     1      -8.581   1.848   1.632  1.00  0.00           C  
HETATM   60  O25 UNL     1      -8.897   3.049   2.199  1.00  0.00           O  
HETATM   61  C35 UNL     1      -7.057   1.677   1.624  1.00  0.00           C  
HETATM   62  O26 UNL     1      -6.597   2.673   0.747  1.00  0.00           O  
HETATM   63  C36 UNL     1      -3.500   0.108   1.481  1.00  0.00           C  
HETATM   64  N2  UNL     1      -3.591  -0.319   2.862  1.00  0.00           N  
HETATM   65  C37 UNL     1      -3.668  -0.694   4.110  1.00  0.00           C  
HETATM   66  C38 UNL     1      -4.479  -2.197   4.154  1.00  0.00           C  
HETATM   67  O27 UNL     1      -3.442  -0.489   5.244  1.00  0.00           O  
HETATM   68  O28 UNL     1       0.933   3.090   0.553  1.00  0.00           O  
HETATM   69  C39 UNL     1       1.650   3.560  -0.603  1.00  0.00           C  
HETATM   70  O29 UNL     1       1.767   4.903  -0.648  1.00  0.00           O  
HETATM   71  C40 UNL     1       0.911   5.598  -1.485  1.00  0.00           C  
HETATM   72  C41 UNL     1       1.696   6.159  -2.621  1.00  0.00           C  
HETATM   73  O30 UNL     1       2.742   6.985  -2.274  1.00  0.00           O  
HETATM   74  C42 UNL     1       0.842   6.948  -3.602  1.00  0.00           C  
HETATM   75  O31 UNL     1      -0.246   6.227  -4.071  1.00  0.00           O  
HETATM   76  C43 UNL     1       0.161   6.550  -0.627  1.00  0.00           C  
HETATM   77  O32 UNL     1      -0.774   7.360  -1.226  1.00  0.00           O  
HETATM   78  C44 UNL     1       1.100   7.314   0.327  1.00  0.00           C  
HETATM   79  O33 UNL     1       2.002   6.405   0.876  1.00  0.00           O  
HETATM   80  C45 UNL     1       1.654   8.479  -0.205  1.00  0.00           C  
HETATM   81  O34 UNL     1       1.896   9.484  -0.690  1.00  0.00           O  
HETATM   82  C46 UNL     1       2.938   2.815  -0.570  1.00  0.00           C  
HETATM   83  O35 UNL     1       3.654   3.066  -1.785  1.00  0.00           O  
HETATM   84  H1  UNL     1       8.670   2.895   1.048  1.00  0.00           H  
HETATM   85  H2  UNL     1       7.651   3.498  -0.281  1.00  0.00           H  
HETATM   86  H3  UNL     1       8.569   2.003  -0.548  1.00  0.00           H  
HETATM   87  H4  UNL     1       7.716  -0.074   0.571  1.00  0.00           H  
HETATM   88  H5  UNL     1       5.416   0.023   2.167  1.00  0.00           H  
HETATM   89  H6  UNL     1       5.774  -2.461   1.976  1.00  0.00           H  
HETATM   90  H7  UNL     1       7.905  -3.762  -0.191  1.00  0.00           H  
HETATM   91  H8  UNL     1       9.386  -4.941   0.183  1.00  0.00           H  
HETATM   92  H9  UNL     1       8.352  -6.759   1.458  1.00  0.00           H  
HETATM   93  H10 UNL     1       9.242  -6.160   2.966  1.00  0.00           H  
HETATM   94  H11 UNL     1      10.701  -6.712   0.604  1.00  0.00           H  
HETATM   95  H12 UNL     1      11.444  -4.483   1.142  1.00  0.00           H  
HETATM   96  H13 UNL     1      10.059  -4.227   3.596  1.00  0.00           H  
HETATM   97  H14 UNL     1      11.450  -2.168   1.450  1.00  0.00           H  
HETATM   98  H15 UNL     1       9.076  -2.523   3.020  1.00  0.00           H  
HETATM   99  H16 UNL     1       9.622  -1.380   0.155  1.00  0.00           H  
HETATM  100  H17 UNL     1      10.943  -2.473  -1.017  1.00  0.00           H  
HETATM  101  H18 UNL     1       4.254  -2.965   0.719  1.00  0.00           H  
HETATM  102  H19 UNL     1       5.563  -4.595   0.457  1.00  0.00           H  
HETATM  103  H20 UNL     1       5.298  -1.084  -1.416  1.00  0.00           H  
HETATM  104  H21 UNL     1       3.146  -3.267  -1.586  1.00  0.00           H  
HETATM  105  H22 UNL     1       3.368  -1.849  -2.644  1.00  0.00           H  
HETATM  106  H23 UNL     1       5.336  -3.941  -2.383  1.00  0.00           H  
HETATM  107  H24 UNL     1       4.854   0.373  -0.772  1.00  0.00           H  
HETATM  108  H25 UNL     1       3.225   0.823  -1.246  1.00  0.00           H  
HETATM  109  H26 UNL     1       1.171   0.105  -0.874  1.00  0.00           H  
HETATM  110  H27 UNL     1       1.271   0.591   1.891  1.00  0.00           H  
HETATM  111  H28 UNL     1      -0.154   1.961  -0.810  1.00  0.00           H  
HETATM  112  H29 UNL     1      -1.409  -0.391   1.967  1.00  0.00           H  
HETATM  113  H30 UNL     1      -1.002  -1.930   0.421  1.00  0.00           H  
HETATM  114  H31 UNL     1      -1.659  -0.919  -0.890  1.00  0.00           H  
HETATM  115  H32 UNL     1      -3.344  -2.619   0.981  1.00  0.00           H  
HETATM  116  H33 UNL     1      -3.657  -4.040  -1.058  1.00  0.00           H  
HETATM  117  H34 UNL     1      -1.990  -4.003  -0.445  1.00  0.00           H  
HETATM  118  H35 UNL     1      -2.559  -3.672  -2.875  1.00  0.00           H  
HETATM  119  H36 UNL     1      -3.779  -0.536  -1.162  1.00  0.00           H  
HETATM  120  H37 UNL     1      -5.079  -0.468  -2.467  1.00  0.00           H  
HETATM  121  H38 UNL     1      -8.045  -0.848  -3.858  1.00  0.00           H  
HETATM  122  H39 UNL     1      -9.592  -0.321  -2.310  1.00  0.00           H  
HETATM  123  H40 UNL     1      -9.417  -1.857  -1.329  1.00  0.00           H  
HETATM  124  H41 UNL     1      -9.930  -2.003  -4.099  1.00  0.00           H  
HETATM  125  H42 UNL     1      -8.276  -3.114  -4.392  1.00  0.00           H  
HETATM  126  H43 UNL     1      -8.488  -3.620  -1.564  1.00  0.00           H  
HETATM  127  H44 UNL     1      -6.263  -4.090  -4.284  1.00  0.00           H  
HETATM  128  H45 UNL     1      -6.501  -3.923  -1.392  1.00  0.00           H  
HETATM  129  H46 UNL     1      -4.530  -2.582  -3.653  1.00  0.00           H  
HETATM  130  H47 UNL     1      -5.743  -0.609  -4.533  1.00  0.00           H  
HETATM  131  H48 UNL     1      -5.185  -1.195   1.462  1.00  0.00           H  
HETATM  132  H49 UNL     1      -6.307  -0.269   2.134  1.00  0.00           H  
HETATM  133  H50 UNL     1      -9.541  -1.233   1.483  1.00  0.00           H  
HETATM  134  H51 UNL     1      -7.430  -0.696   3.602  1.00  0.00           H  
HETATM  135  H52 UNL     1      -8.685  -2.057   3.489  1.00  0.00           H  
HETATM  136  H53 UNL     1      -7.175  -2.010   2.432  1.00  0.00           H  
HETATM  137  H54 UNL     1     -10.271   0.699   2.449  1.00  0.00           H  
HETATM  138  H55 UNL     1      -9.277   0.207   4.316  1.00  0.00           H  
HETATM  139  H56 UNL     1      -8.975   1.809   0.595  1.00  0.00           H  
HETATM  140  H57 UNL     1      -9.879   3.010   2.422  1.00  0.00           H  
HETATM  141  H58 UNL     1      -6.711   1.952   2.625  1.00  0.00           H  
HETATM  142  H59 UNL     1      -5.656   2.841   0.901  1.00  0.00           H  
HETATM  143  H60 UNL     1      -3.615   1.203   1.412  1.00  0.00           H  
HETATM  144  H61 UNL     1      -2.802   0.757   3.228  1.00  0.00           H  
HETATM  145  H62 UNL     1      -5.355  -1.864   4.652  1.00  0.00           H  
HETATM  146  H63 UNL     1      -3.807  -2.763   4.804  1.00  0.00           H  
HETATM  147  H64 UNL     1      -4.607  -2.470   3.156  1.00  0.00           H  
HETATM  148  H65 UNL     1       1.007   3.210  -1.431  1.00  0.00           H  
HETATM  149  H66 UNL     1       0.156   4.879  -1.950  1.00  0.00           H  
HETATM  150  H67 UNL     1       2.104   5.309  -3.225  1.00  0.00           H  
HETATM  151  H68 UNL     1       3.567   6.389  -2.177  1.00  0.00           H  
HETATM  152  H69 UNL     1       0.561   7.951  -3.216  1.00  0.00           H  
HETATM  153  H70 UNL     1       1.469   7.133  -4.487  1.00  0.00           H  
HETATM  154  H71 UNL     1      -1.035   6.851  -4.013  1.00  0.00           H  
HETATM  155  H72 UNL     1      -0.424   5.884   0.092  1.00  0.00           H  
HETATM  156  H73 UNL     1      -0.452   8.310  -1.064  1.00  0.00           H  
HETATM  157  H74 UNL     1       0.446   7.599   1.245  1.00  0.00           H  
HETATM  158  H75 UNL     1       2.865   6.873   1.089  1.00  0.00           H  
HETATM  159  H76 UNL     1       3.029   8.277   0.072  1.00  0.00           H  
HETATM  160  H77 UNL     1       3.544   3.304   0.251  1.00  0.00           H  
HETATM  161  H78 UNL     1       4.643   2.961  -1.553  1.00  0.00           H  
CONECT    1    2   84   85   86
CONECT    2    3    3    4
CONECT    4    5   87
CONECT    5    6   25   88
CONECT    6    7   19   89
CONECT    7    8
CONECT    8    9   17   90
CONECT    9   10
CONECT   10   11   13   91
CONECT   11   12   92   93
CONECT   12   94
CONECT   13   14   15   95
CONECT   14   96
CONECT   15   16   17   97
CONECT   16   98
CONECT   17   18   99
CONECT   18  100
CONECT   19   20   21  101
CONECT   20  102
CONECT   21   22   24  103
CONECT   22   23  104  105
CONECT   23  106
CONECT   24   25
CONECT   25   26  107
CONECT   26   27
CONECT   27   28   82  108
CONECT   28   29   30  109
CONECT   29  110
CONECT   30   31   68  111
CONECT   31   32
CONECT   32   33
CONECT   33   34   63  112
CONECT   34   35  113  114
CONECT   35   36   38  115
CONECT   36   37  116  117
CONECT   37  118
CONECT   38   39   51  119
CONECT   39   40
CONECT   40   41   49  120
CONECT   41   42
CONECT   42   43   45  121
CONECT   43   44  122  123
CONECT   44  124
CONECT   45   46   47  125
CONECT   46  126
CONECT   47   48   49  127
CONECT   48  128
CONECT   49   50  129
CONECT   50  130
CONECT   51   52   63  131
CONECT   52   53
CONECT   53   54   61  132
CONECT   54   55
CONECT   55   56   57  133
CONECT   56  134  135  136
CONECT   57   58   59  137
CONECT   58  138
CONECT   59   60   61  139
CONECT   60  140
CONECT   61   62  141
CONECT   62  142
CONECT   63   64  143
CONECT   64   65  144
CONECT   65   66   67   67
CONECT   66  145  146  147
CONECT   68   69
CONECT   69   70   82  148
CONECT   70   71
CONECT   71   72   76  149
CONECT   72   73   74  150
CONECT   73  151
CONECT   74   75  152  153
CONECT   75  154
CONECT   76   77   78  155
CONECT   77  156
CONECT   78   79   80  157
CONECT   79  158
CONECT   80   81   81  159
CONECT   82   83  160
CONECT   83  161
END
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SMILES for HMDB0006612 (Monofucosyllacto-N-hexaose)

C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](C[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)OO[C@H]2O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)C(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
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INCHI for HMDB0006612 (Monofucosyllacto-N-hexaose)

InChI=1S/C46H78N2O35/c1-11-23(59)28(64)31(67)42(72-11)79-39-21(47-12(2)55)17(4-14(5-49)36(39)76-43-32(68)29(65)25(61)18(8-52)74-43)82-83-46-35(71)40(34(70)45(81-46)77-37(16(58)7-51)24(60)15(57)6-50)80-41-22(48-13(3)56)38(27(63)20(10-54)73-41)78-44-33(69)30(66)26(62)19(9-53)75-44/h6,11,14-46,49,51-54,57-71H,4-5,7-10H2,1-3H3,(H,47,55)(H,48,56)/t11-,14+,15-,16+,17+,18+,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29-,30-,31-,32+,33+,34+,35+,36+,37+,38?,39+,40+,41-,42-,43-,44-,45+,46+/m0/s1
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Synonyms
ValueSource
monofucosyllacto-N-Hexaose IIIHMDB
O-6-Deoxy-alpha-L-galactopyranosyl-(1->3)-O-[beta-D-galactopyranosyl-(1->4)]-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->6)-O-[O-beta-D-galactopyranosyl-(1->6)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)]-O-beta-D-galactopyranosyl-(1->4)- D-glucoseHMDB
O-6-Deoxy-alpha-L-galactopyranosyl-(1->3)-O-[beta-delta-galactopyranosyl-(1->4)]-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->6)-O-[O-beta-delta-galactopyranosyl-(1->6)-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)]-O-beta-delta-galactopyranosyl-(1->4)- D-glucoseHMDB
monofuco-lacto-N-HexaoseMeSH, HMDB
N-[(1R,2R,3R,4R,6R)-6-{[(2R,3R,4R,5R,6R)-3,5-dihydroxy-4-{[(2S,3R,5S,6R)-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-2-yl]peroxy}-4-(hydroxymethyl)-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}cyclohexyl]ethanimidateGenerator, HMDB
Chemical FormulaC46H78N2O35
Average Molecular Weight1219.1039
Monoisotopic Molecular Weight1218.438512276
IUPAC NameN-[(1R,2R,3R,4R,6R)-6-{[(2R,3R,4R,5R,6R)-4-{[(2S,3R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-2-yl]peroxy}-4-(hydroxymethyl)-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}cyclohexyl]acetamide
Traditional NameN-[(1R,2R,3R,4R,6R)-6-{[(2R,3R,4R,5R,6R)-4-{[(2S,3R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-2-yl]peroxy}-4-(hydroxymethyl)-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}cyclohexyl]acetamide
CAS Registry Number96656-34-7
SMILES
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](C[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)OO[C@H]2O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)C(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C46H78N2O35/c1-11-23(59)28(64)31(67)42(72-11)79-39-21(47-12(2)55)17(4-14(5-49)36(39)76-43-32(68)29(65)25(61)18(8-52)74-43)82-83-46-35(71)40(34(70)45(81-46)77-37(16(58)7-51)24(60)15(57)6-50)80-41-22(48-13(3)56)38(27(63)20(10-54)73-41)78-44-33(69)30(66)26(62)19(9-53)75-44/h6,11,14-46,49,51-54,57-71H,4-5,7-10H2,1-3H3,(H,47,55)(H,48,56)/t11-,14+,15-,16+,17+,18+,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29-,30-,31-,32+,33+,34+,35+,36+,37+,38?,39+,40+,41-,42-,43-,44-,45+,46+/m0/s1
InChI KeyGKEWHGPIQCSUCC-JJGOEJEFSA-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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentOligosaccharides
Alternative Parents
Substituents
  • Oligosaccharide
  • Fatty acyl glycoside
  • N-acyl-alpha-hexosamine
  • Alkyl glycoside
  • Glycosyl compound
  • O-glycosyl compound
  • Cyclitol or derivatives
  • Beta-hydroxy aldehyde
  • Fatty acyl
  • Oxane
  • Alpha-hydroxyaldehyde
  • Dialkyl peroxide
  • Secondary alcohol
  • Polyol
  • Carboximidic acid
  • Carboximidic acid derivative
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Organic nitrogen compound
  • Organonitrogen compound
  • Primary alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Aldehyde
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility99.7 g/LALOGPS
logP-2.1ALOGPS
logP-13ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)11.3ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count35ChemAxon
Hydrogen Donor Count22ChemAxon
Polar Surface Area590.63 ŲChemAxon
Rotatable Bond Count24ChemAxon
Refractivity252.37 m³·mol⁻¹ChemAxon
Polarizability114.49 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monofucosyllacto-N-hexaose 10V, Positive-QTOFsplash10-0zg0-9340000010-dd20bdbb048169b7b5f72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monofucosyllacto-N-hexaose 20V, Positive-QTOFsplash10-053l-9421000043-a9b531208318b3c8bb802017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monofucosyllacto-N-hexaose 40V, Positive-QTOFsplash10-0a5c-8930000056-a4aa38249de23503f7412017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monofucosyllacto-N-hexaose 10V, Negative-QTOFsplash10-000j-8900031011-f40528775f2a7634697a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monofucosyllacto-N-hexaose 20V, Negative-QTOFsplash10-004s-4900000110-3c4a2cd2ae0c0f87b1142017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monofucosyllacto-N-hexaose 40V, Negative-QTOFsplash10-00g0-4410000921-575cab7137ae87e871ed2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monofucosyllacto-N-hexaose 10V, Positive-QTOFsplash10-0540-9520000001-c7d927ce5ae3ca93904a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monofucosyllacto-N-hexaose 20V, Positive-QTOFsplash10-0bu0-9740000034-32111ea2887eb840c1fe2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monofucosyllacto-N-hexaose 40V, Positive-QTOFsplash10-00kb-9420000012-0f7fdd850c1db6b987142021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monofucosyllacto-N-hexaose 10V, Negative-QTOFsplash10-014l-2930000000-b8b134cd2609ebddcbef2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monofucosyllacto-N-hexaose 20V, Negative-QTOFsplash10-0a4m-5910000002-30079035a38fe73d2efd2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monofucosyllacto-N-hexaose 40V, Negative-QTOFsplash10-0a4l-9100000013-69e5242848d839b633302021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Breast Milk
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
Breast MilkDetected and Quantified0.28 uMAdult (>18 years old)FemaleNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB024004
KNApSAcK IDNot Available
Chemspider ID112048
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound126017
PDB IDNot Available
ChEBI ID88463
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]