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Showing metabocard for Lacto-N-fucoheptaose (HMDB0006643)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2007-05-28 13:50:34 UTC
Update Date2021-09-14 15:18:06 UTC
HMDB IDHMDB0006643
Secondary Accession Numbers
  • HMDB06643
Metabolite Identification
Common NameLacto-N-fucoheptaose
DescriptionLacto-N-fucoheptaose is a heptasaccharide found in human breast milk. It contains D(+)-galactose, D(+)-glucose, L(-)-fucose and N-acetyl-D(+)-glucosamine in a 3 : 1 : 1 : 2 ratio. The glucose residue is at the reducing end of the oligosaccharide. Milk oligosaccharides vary among individuals and over the course of lactation. Oligosaccharides are important components of glycoproteins and glycolipids and also occur as free oligosaccharides in several body fluids. In human milk, both free and bound oligosaccharides have potential biological activity and are known to inhibit viral infection. (PMID: 10744332 , 7138030 , 1132510 ).
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006643 (Lacto-N-fucoheptaose)

  Mrv0541 02231220472D          

 83 88  0  0  0  0            999 V2000
   17.9156   -8.1911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0426   -6.2392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2176   -6.2392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4867  -10.6661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2800   -5.5247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4550   -5.5247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4867  -12.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7722   -9.4286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2011  -13.5536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6301  -11.0786    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 HMDB0006643 (Lacto-N-fucoheptaose)

HMDB0006643
     RDKit          3D
Lacto-N-fucoheptaose
161166  0  0  0  0  0  0  0  0999 V2000
   -3.7360   -0.1324   -5.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5958    0.0975   -4.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7868    1.2641   -3.8769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2644   -0.9108   -3.3892 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1380   -0.6341   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545   -1.5403   -1.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0737   -1.5812    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0539   -2.9538    0.5464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1973   -3.6262    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9125   -4.7450   -0.6161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0647   -5.1718   -1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4293   -4.3984   -2.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2797   -5.1789   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0085   -6.3340   -0.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9248   -5.1646    1.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0751   -4.8010    1.8303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8411   -4.1979    1.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2448   -3.2056    2.3266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1344   -1.0434    0.8402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3998    0.2811    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5047    0.8946    1.9193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6809    0.4736    2.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6001    0.4974    4.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3453    1.7487    4.5516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7705    1.4038    2.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0059    0.8923    2.3794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5956    1.5232    0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1917    2.7992    0.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7526    0.4235   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4705   -0.7544   -0.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7103   -1.0768    0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4187   -1.5950    1.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0056    0.1439   -1.1691 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127    0.3776   -1.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3962    0.3068   -1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4605    0.5489   -1.9183 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3595    1.3937   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6576    2.1519   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    1.3857    0.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9393    0.5600    1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9915   -0.7698    0.6950 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1572   -1.1405    0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3898   -0.6337   -1.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6333   -1.0634   -1.7952 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3805   -0.9054    0.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0776   -2.0369    1.2262 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4130   -2.0551    0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1549   -2.1662    2.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3941   -3.4241    2.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2373   -3.2998    3.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5253   -4.5392    4.3259 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2395   -4.1523    1.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4223   -3.4710    1.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4520   -4.2455    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3327   -4.7300   -0.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8083   -2.9726   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7197   -2.3423   -1.0741 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8015   -0.4166    2.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151   -1.3563    2.6766 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1055    0.9090    1.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6468    1.4080    3.2784 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1984    2.5875    3.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6937    3.0717    5.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0006643 (Lacto-N-fucoheptaose)

  Mrv0541 02231220472D          

 83 88  0  0  0  0            999 V2000
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   17.2011  -14.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0577   -9.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2011  -16.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0590   -9.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5175   -4.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2011  -16.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9156  -14.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6926   -4.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9156  -17.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6301  -16.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6301  -16.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3433   -9.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0577  -10.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7736   -9.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3433  -13.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6288   -9.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3446  -15.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3433  -11.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6288  -13.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9143   -9.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0006643

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2(CC(NC(C)=O)C(OC3C(O)C(COC4OC(CO)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4NC(C)=O)OC(OC(C(O)CO)C(O)C(O)C=O)C3O)OC2CO)OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C46H78N2O35/c1-12-24(59)30(65)34(69)44(73-12)82-46(83-45-35(70)32(67)27(62)19(8-52)75-45)4-15(47-13(2)55)40(78-22(46)10-54)81-39-28(63)21(77-43(36(39)71)79-37(17(58)6-50)25(60)16(57)5-49)11-72-41-23(48-14(3)56)29(64)38(20(9-53)76-41)80-42-33(68)31(66)26(61)18(7-51)74-42/h5,12,15-45,50-54,57-71H,4,6-11H2,1-3H3,(H,47,55)(H,48,56)

> <INCHI_KEY>
DUUXDOCGEHMZIH-UHFFFAOYSA-N

> <FORMULA>
C46H78N2O35

> <MOLECULAR_WEIGHT>
1219.1039

> <EXACT_MASS>
1218.438512276

> <JCHEM_ACCEPTOR_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
115.23310883411966

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
22

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.36

> <JCHEM_LOGP>
-13.01158083633333

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.68845743152009

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.356786263625319

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8894382594559334

> <JCHEM_POLAR_SURFACE_AREA>
590.6300000000002

> <JCHEM_REFRACTIVITY>
252.4408999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0006643 (Lacto-N-fucoheptaose)

HMDB0006643
     RDKit          3D
Lacto-N-fucoheptaose
161166  0  0  0  0  0  0  0  0999 V2000
   -3.7360   -0.1324   -5.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5958    0.0975   -4.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7868    1.2641   -3.8769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2644   -0.9108   -3.3892 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1380   -0.6341   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545   -1.5403   -1.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0737   -1.5812    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0539   -2.9538    0.5464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1973   -3.6262    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9125   -4.7450   -0.6161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0647   -5.1718   -1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4293   -4.3984   -2.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2797   -5.1789   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0085   -6.3340   -0.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9248   -5.1646    1.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0751   -4.8010    1.8303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8411   -4.1979    1.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2448   -3.2056    2.3266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1344   -1.0434    0.8402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3998    0.2811    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5047    0.8946    1.9193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6809    0.4736    2.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6001    0.4974    4.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3453    1.7487    4.5516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7705    1.4038    2.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0059    0.8923    2.3794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5956    1.5232    0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1917    2.7992    0.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7526    0.4235   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4705   -0.7544   -0.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7103   -1.0768    0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4187   -1.5950    1.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1100   -1.3447    2.3862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186   -1.7223   -0.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7424   -0.9712   -1.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056    0.1439   -1.1691 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127    0.3776   -1.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3962    0.3068   -1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4605    0.5489   -1.9183 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3595    1.3937   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6576    2.1519   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    1.3857    0.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9393    0.5600    1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9915   -0.7698    0.6950 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1572   -1.1405    0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3898   -0.6337   -1.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6333   -1.0634   -1.7952 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3805   -0.9054    0.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0776   -2.0369    1.2262 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4130   -2.0551    0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1549   -2.1662    2.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3941   -3.4241    2.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2373   -3.2998    3.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5253   -4.5392    4.3259 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2395   -4.1523    1.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4223   -3.4710    1.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4520   -4.2455    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3327   -4.7300   -0.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8083   -2.9726   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7197   -2.3423   -1.0741 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8015   -0.4166    2.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151   -1.3563    2.6766 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1055    0.9090    1.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6468    1.4080    3.2784 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1984    2.5875    3.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6937    3.0717    5.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0797    3.2569    3.2475 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084    2.2393   -0.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0223    2.7708   -1.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7806    3.9010   -1.5865 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067    5.0874   -1.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6727    6.0133   -0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9109    6.4911   -0.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807    6.9956    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4683    8.1766   -0.5168 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1520    5.5836   -3.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3360    4.4929   -3.8189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8072    6.6980   -3.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0967    6.3553   -2.9602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8830    6.7773   -4.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1089    7.0713   -5.5034 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135    1.7840   -2.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    1.8938   -3.2813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8881   -1.2129   -5.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480    0.1152   -6.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4646    0.5256   -6.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1039   -1.8771   -3.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3142    0.4295   -1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9781   -2.5543   -1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1861   -1.2620   -1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9733   -3.0526   -0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8545   -6.2312   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5667   -3.9094   -2.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1819   -3.6265   -2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9421   -5.0796   -3.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9740   -4.3145   -0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3936   -7.1269   -0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6897   -6.2134    1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4408   -3.9665    1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0287   -4.7807    1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4695   -3.6044    3.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6871    0.8262    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9717   -0.5615    2.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0006643 (Lacto-N-fucoheptaose)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      33.442 -15.290   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      35.546 -11.647   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      34.776 -17.600   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      34.006 -11.647   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      30.775 -19.910   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      37.856 -10.313   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      36.316 -10.313   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      30.775 -22.990   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      29.441 -17.600   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      32.109 -25.300   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      34.776 -20.680   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      32.109 -16.060   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      30.775 -29.150   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      30.775 -13.750   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      37.856 -14.520   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      32.466  -8.979   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      40.166 -14.314   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      34.006  -6.312   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      28.108 -27.610   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      41.706 -11.647   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      33.442 -29.150   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      37.086  -6.312   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      30.775 -32.230   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      41.706  -8.979   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      34.776 -26.840   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      36.110 -18.370   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      33.442 -33.770   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      36.110 -32.230   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      26.774 -16.060   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      29.441 -20.680   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      25.440 -19.910   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      37.443 -29.920   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      26.774 -22.220   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      26.774 -26.840   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      24.107 -16.060   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0      37.443 -16.060   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0      28.108 -24.530   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      34.776 -12.980   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      36.110 -13.750   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      36.110 -15.290   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      33.442 -13.750   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      34.776 -16.060   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      33.442 -18.370   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      33.442 -19.910   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      32.109 -17.600   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      32.109 -20.680   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      37.086 -11.647   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      34.776 -10.313   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      30.775 -18.370   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      32.109 -12.980   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      37.856 -12.980   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      34.006  -8.979   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      32.109 -22.220   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      39.396 -12.980   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      29.441 -25.300   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      30.775 -27.610   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      34.776  -7.645   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      29.441 -26.840   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      30.775 -24.530   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      40.166 -11.647   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      39.396 -10.313   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      36.316  -7.645   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      37.086  -8.979   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      32.109 -26.840   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      28.108 -18.370   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      32.109 -29.920   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      37.443 -17.600   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      40.166  -8.979   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      32.109 -31.460   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      33.442 -27.610   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      38.626  -8.979   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      33.442 -32.230   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      34.776 -31.460   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      34.776 -29.920   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      26.774 -17.600   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      28.108 -19.910   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      38.777 -18.370   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      26.774 -25.300   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      25.440 -18.370   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      36.110 -29.150   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      26.774 -20.680   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      25.440 -24.530   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      24.107 -17.600   0.000  0.00  0.00           C+0
CONECT    1   41   42                                                       
CONECT    2   38   47                                                       
CONECT    3   42   43                                                       
CONECT    4   38   48                                                       
CONECT    5   46   49                                                       
CONECT    6   47   61                                                       
CONECT    7   48   63                                                       
CONECT    8   53   59                                                       
CONECT    9   49   65                                                       
CONECT   10   59   64                                                       
CONECT   11   44                                                            
CONECT   12   45                                                            
CONECT   13   56   66                                                       
CONECT   14   50                                                            
CONECT   15   51                                                            
CONECT   16   52                                                            
CONECT   17   54                                                            
CONECT   18   57                                                            
CONECT   19   58                                                            
CONECT   20   60                                                            
CONECT   21   66   74                                                       
CONECT   22   62                                                            
CONECT   23   69                                                            
CONECT   24   68                                                            
CONECT   25   70                                                            
CONECT   26   67                                                            
CONECT   27   72                                                            
CONECT   28   73                                                            
CONECT   29   75                                                            
CONECT   30   76                                                            
CONECT   31   79                                                            
CONECT   32   80                                                            
CONECT   33   81                                                            
CONECT   34   78                                                            
CONECT   35   83                                                            
CONECT   36   40   67                                                       
CONECT   37   55   78                                                       
CONECT   38    2    4   39   41                                             
CONECT   39   38   40                                                       
CONECT   40   36   39   42                                                  
CONECT   41    1   38   50                                                  
CONECT   42    1    3   40                                                  
CONECT   43    3   44   45                                                  
CONECT   44   11   43   46                                                  
CONECT   45   12   43   49                                                  
CONECT   46    5   44   53                                                  
CONECT   47    2    6   51                                                  
CONECT   48    4    7   52                                                  
CONECT   49    5    9   45                                                  
CONECT   50   14   41                                                       
CONECT   51   15   47   54                                                  
CONECT   52   16   48   57                                                  
CONECT   53    8   46                                                       
CONECT   54   17   51   60                                                  
CONECT   55   37   58   59                                                  
CONECT   56   13   58   64                                                  
CONECT   57   18   52   62                                                  
CONECT   58   19   55   56                                                  
CONECT   59    8   10   55                                                  
CONECT   60   20   54   61                                                  
CONECT   61    6   60   68                                                  
CONECT   62   22   57   63                                                  
CONECT   63    7   62   71                                                  
CONECT   64   10   56   70                                                  
CONECT   65    9   75   76                                                  
CONECT   66   13   21   69                                                  
CONECT   67   26   36   77                                                  
CONECT   68   24   61                                                       
CONECT   69   23   66   72                                                  
CONECT   70   25   64                                                       
CONECT   71   63                                                            
CONECT   72   27   69   73                                                  
CONECT   73   28   72   74                                                  
CONECT   74   21   73   80                                                  
CONECT   75   29   65   79                                                  
CONECT   76   30   65   81                                                  
CONECT   77   67                                                            
CONECT   78   34   37   82                                                  
CONECT   79   31   75   83                                                  
CONECT   80   32   74                                                       
CONECT   81   33   76                                                       
CONECT   82   78                                                            
CONECT   83   35   79                                                       
MASTER        0    0    0    0    0    0    0    0   83    0  176    0
END
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3D PDB for HMDB0006643 (Lacto-N-fucoheptaose)

COMPND    HMDB0006643
HETATM    1  C1  UNL     1      -3.736  -0.132  -5.769  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.596   0.098  -4.307  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.787   1.264  -3.877  1.00  0.00           O  
HETATM    4  N1  UNL     1      -3.264  -0.911  -3.389  1.00  0.00           N  
HETATM    5  C3  UNL     1      -3.138  -0.634  -1.972  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.155  -1.540  -1.302  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.074  -1.581   0.184  1.00  0.00           C  
HETATM    8  O2  UNL     1      -4.054  -2.954   0.546  1.00  0.00           O  
HETATM    9  C6  UNL     1      -5.197  -3.626   0.200  1.00  0.00           C  
HETATM   10  O3  UNL     1      -4.912  -4.745  -0.616  1.00  0.00           O  
HETATM   11  C7  UNL     1      -6.065  -5.172  -1.227  1.00  0.00           C  
HETATM   12  C8  UNL     1      -6.429  -4.398  -2.476  1.00  0.00           C  
HETATM   13  C9  UNL     1      -7.280  -5.179  -0.339  1.00  0.00           C  
HETATM   14  O4  UNL     1      -8.009  -6.334  -0.602  1.00  0.00           O  
HETATM   15  C10 UNL     1      -6.925  -5.165   1.123  1.00  0.00           C  
HETATM   16  O5  UNL     1      -8.075  -4.801   1.830  1.00  0.00           O  
HETATM   17  C11 UNL     1      -5.841  -4.198   1.465  1.00  0.00           C  
HETATM   18  O6  UNL     1      -6.245  -3.206   2.327  1.00  0.00           O  
HETATM   19  O7  UNL     1      -5.134  -1.043   0.840  1.00  0.00           O  
HETATM   20  C12 UNL     1      -5.400   0.281   0.681  1.00  0.00           C  
HETATM   21  O8  UNL     1      -5.505   0.895   1.919  1.00  0.00           O  
HETATM   22  C13 UNL     1      -6.681   0.474   2.527  1.00  0.00           C  
HETATM   23  C14 UNL     1      -6.600   0.497   4.046  1.00  0.00           C  
HETATM   24  O9  UNL     1      -6.345   1.749   4.552  1.00  0.00           O  
HETATM   25  C15 UNL     1      -7.771   1.404   2.027  1.00  0.00           C  
HETATM   26  O10 UNL     1      -9.006   0.892   2.379  1.00  0.00           O  
HETATM   27  C16 UNL     1      -7.596   1.523   0.525  1.00  0.00           C  
HETATM   28  O11 UNL     1      -7.192   2.799   0.143  1.00  0.00           O  
HETATM   29  C17 UNL     1      -6.753   0.423  -0.036  1.00  0.00           C  
HETATM   30  O12 UNL     1      -7.471  -0.754  -0.017  1.00  0.00           O  
HETATM   31  C18 UNL     1      -2.710  -1.077   0.609  1.00  0.00           C  
HETATM   32  C19 UNL     1      -2.419  -1.595   1.978  1.00  0.00           C  
HETATM   33  O13 UNL     1      -1.110  -1.345   2.386  1.00  0.00           O  
HETATM   34  O14 UNL     1      -1.819  -1.722  -0.299  1.00  0.00           O  
HETATM   35  C20 UNL     1      -1.742  -0.971  -1.471  1.00  0.00           C  
HETATM   36  O15 UNL     1      -1.006   0.144  -1.169  1.00  0.00           O  
HETATM   37  C21 UNL     1       0.113   0.378  -1.905  1.00  0.00           C  
HETATM   38  C22 UNL     1       1.396   0.307  -1.057  1.00  0.00           C  
HETATM   39  O16 UNL     1       2.461   0.549  -1.918  1.00  0.00           O  
HETATM   40  C23 UNL     1       1.360   1.394  -0.024  1.00  0.00           C  
HETATM   41  C24 UNL     1       2.658   2.152  -0.053  1.00  0.00           C  
HETATM   42  O17 UNL     1       3.777   1.386   0.019  1.00  0.00           O  
HETATM   43  C25 UNL     1       3.939   0.560   1.092  1.00  0.00           C  
HETATM   44  O18 UNL     1       3.992  -0.770   0.695  1.00  0.00           O  
HETATM   45  C26 UNL     1       5.157  -1.141   0.095  1.00  0.00           C  
HETATM   46  C27 UNL     1       5.390  -0.634  -1.290  1.00  0.00           C  
HETATM   47  O19 UNL     1       6.633  -1.063  -1.795  1.00  0.00           O  
HETATM   48  C28 UNL     1       6.380  -0.905   0.990  1.00  0.00           C  
HETATM   49  O20 UNL     1       7.078  -2.037   1.226  1.00  0.00           O  
HETATM   50  C29 UNL     1       8.413  -2.055   0.926  1.00  0.00           C  
HETATM   51  O21 UNL     1       9.155  -2.166   2.065  1.00  0.00           O  
HETATM   52  C30 UNL     1       9.394  -3.424   2.519  1.00  0.00           C  
HETATM   53  C31 UNL     1      10.237  -3.300   3.799  1.00  0.00           C  
HETATM   54  O22 UNL     1      10.525  -4.539   4.326  1.00  0.00           O  
HETATM   55  C32 UNL     1      10.239  -4.152   1.500  1.00  0.00           C  
HETATM   56  O23 UNL     1      11.422  -3.471   1.246  1.00  0.00           O  
HETATM   57  C33 UNL     1       9.452  -4.246   0.236  1.00  0.00           C  
HETATM   58  O24 UNL     1      10.333  -4.730  -0.761  1.00  0.00           O  
HETATM   59  C34 UNL     1       8.808  -2.973  -0.188  1.00  0.00           C  
HETATM   60  O25 UNL     1       9.720  -2.342  -1.074  1.00  0.00           O  
HETATM   61  C35 UNL     1       5.801  -0.417   2.319  1.00  0.00           C  
HETATM   62  O26 UNL     1       4.815  -1.356   2.677  1.00  0.00           O  
HETATM   63  C36 UNL     1       5.106   0.909   1.997  1.00  0.00           C  
HETATM   64  N2  UNL     1       4.647   1.408   3.278  1.00  0.00           N  
HETATM   65  C37 UNL     1       5.198   2.587   3.810  1.00  0.00           C  
HETATM   66  C38 UNL     1       4.694   3.072   5.140  1.00  0.00           C  
HETATM   67  O27 UNL     1       6.080   3.257   3.248  1.00  0.00           O  
HETATM   68  O28 UNL     1       0.308   2.239  -0.157  1.00  0.00           O  
HETATM   69  C39 UNL     1       0.022   2.771  -1.379  1.00  0.00           C  
HETATM   70  O29 UNL     1       0.781   3.901  -1.587  1.00  0.00           O  
HETATM   71  C40 UNL     1       0.007   5.087  -1.558  1.00  0.00           C  
HETATM   72  C41 UNL     1       0.673   6.013  -0.600  1.00  0.00           C  
HETATM   73  O30 UNL     1       1.911   6.491  -0.963  1.00  0.00           O  
HETATM   74  C42 UNL     1      -0.181   6.996   0.113  1.00  0.00           C  
HETATM   75  O31 UNL     1      -0.468   8.177  -0.517  1.00  0.00           O  
HETATM   76  C43 UNL     1       0.152   5.584  -3.005  1.00  0.00           C  
HETATM   77  O32 UNL     1      -0.336   4.493  -3.819  1.00  0.00           O  
HETATM   78  C44 UNL     1      -0.807   6.698  -3.361  1.00  0.00           C  
HETATM   79  O33 UNL     1      -2.097   6.355  -2.960  1.00  0.00           O  
HETATM   80  C45 UNL     1      -0.883   6.777  -4.884  1.00  0.00           C  
HETATM   81  O34 UNL     1       0.109   7.071  -5.503  1.00  0.00           O  
HETATM   82  C46 UNL     1       0.013   1.784  -2.469  1.00  0.00           C  
HETATM   83  O35 UNL     1       1.175   1.894  -3.281  1.00  0.00           O  
HETATM   84  H1  UNL     1      -3.888  -1.213  -5.940  1.00  0.00           H  
HETATM   85  H2  UNL     1      -2.748   0.115  -6.258  1.00  0.00           H  
HETATM   86  H3  UNL     1      -4.465   0.526  -6.255  1.00  0.00           H  
HETATM   87  H4  UNL     1      -3.104  -1.877  -3.721  1.00  0.00           H  
HETATM   88  H5  UNL     1      -3.314   0.429  -1.836  1.00  0.00           H  
HETATM   89  H6  UNL     1      -3.978  -2.554  -1.773  1.00  0.00           H  
HETATM   90  H7  UNL     1      -5.186  -1.262  -1.587  1.00  0.00           H  
HETATM   91  H8  UNL     1      -5.973  -3.053  -0.303  1.00  0.00           H  
HETATM   92  H9  UNL     1      -5.854  -6.231  -1.566  1.00  0.00           H  
HETATM   93  H10 UNL     1      -5.567  -3.909  -2.951  1.00  0.00           H  
HETATM   94  H11 UNL     1      -7.182  -3.627  -2.184  1.00  0.00           H  
HETATM   95  H12 UNL     1      -6.942  -5.080  -3.203  1.00  0.00           H  
HETATM   96  H13 UNL     1      -7.974  -4.315  -0.552  1.00  0.00           H  
HETATM   97  H14 UNL     1      -7.394  -7.127  -0.704  1.00  0.00           H  
HETATM   98  H15 UNL     1      -6.690  -6.213   1.465  1.00  0.00           H  
HETATM   99  H16 UNL     1      -8.441  -3.966   1.440  1.00  0.00           H  
HETATM  100  H17 UNL     1      -5.029  -4.781   1.984  1.00  0.00           H  
HETATM  101  H18 UNL     1      -6.469  -3.604   3.202  1.00  0.00           H  
HETATM  102  H19 UNL     1      -4.687   0.826   0.033  1.00  0.00           H  
HETATM  103  H20 UNL     1      -6.972  -0.562   2.254  1.00  0.00           H  
HETATM  104  H21 UNL     1      -7.513   0.020   4.417  1.00  0.00           H  
HETATM  105  H22 UNL     1      -5.725  -0.157   4.316  1.00  0.00           H  
HETATM  106  H23 UNL     1      -6.064   2.324   3.797  1.00  0.00           H  
HETATM  107  H24 UNL     1      -7.612   2.415   2.453  1.00  0.00           H  
HETATM  108  H25 UNL     1      -9.684   0.984   1.660  1.00  0.00           H  
HETATM  109  H26 UNL     1      -8.618   1.388   0.089  1.00  0.00           H  
HETATM  110  H27 UNL     1      -7.475   2.994  -0.805  1.00  0.00           H  
HETATM  111  H28 UNL     1      -6.601   0.672  -1.128  1.00  0.00           H  
HETATM  112  H29 UNL     1      -7.903  -0.987  -0.854  1.00  0.00           H  
HETATM  113  H30 UNL     1      -2.565  -0.008   0.461  1.00  0.00           H  
HETATM  114  H31 UNL     1      -3.157  -1.186   2.710  1.00  0.00           H  
HETATM  115  H32 UNL     1      -2.561  -2.693   1.975  1.00  0.00           H  
HETATM  116  H33 UNL     1      -1.138  -0.673   3.092  1.00  0.00           H  
HETATM  117  H34 UNL     1      -1.299  -1.607  -2.259  1.00  0.00           H  
HETATM  118  H35 UNL     1       0.304  -0.316  -2.735  1.00  0.00           H  
HETATM  119  H36 UNL     1       1.485  -0.657  -0.587  1.00  0.00           H  
HETATM  120  H37 UNL     1       2.444  -0.109  -2.653  1.00  0.00           H  
HETATM  121  H38 UNL     1       1.228   0.897   0.995  1.00  0.00           H  
HETATM  122  H39 UNL     1       2.681   2.650  -1.072  1.00  0.00           H  
HETATM  123  H40 UNL     1       2.652   3.019   0.646  1.00  0.00           H  
HETATM  124  H41 UNL     1       3.039   0.661   1.749  1.00  0.00           H  
HETATM  125  H42 UNL     1       5.101  -2.269  -0.007  1.00  0.00           H  
HETATM  126  H43 UNL     1       5.343   0.443  -1.432  1.00  0.00           H  
HETATM  127  H44 UNL     1       4.650  -1.076  -2.025  1.00  0.00           H  
HETATM  128  H45 UNL     1       7.074  -0.337  -2.315  1.00  0.00           H  
HETATM  129  H46 UNL     1       6.920  -0.064   0.564  1.00  0.00           H  
HETATM  130  H47 UNL     1       8.625  -1.009   0.536  1.00  0.00           H  
HETATM  131  H48 UNL     1       8.498  -4.035   2.737  1.00  0.00           H  
HETATM  132  H49 UNL     1       9.643  -2.641   4.486  1.00  0.00           H  
HETATM  133  H50 UNL     1      11.149  -2.729   3.531  1.00  0.00           H  
HETATM  134  H51 UNL     1      10.074  -5.266   3.806  1.00  0.00           H  
HETATM  135  H52 UNL     1      10.483  -5.186   1.824  1.00  0.00           H  
HETATM  136  H53 UNL     1      12.239  -3.962   1.483  1.00  0.00           H  
HETATM  137  H54 UNL     1       8.706  -5.085   0.363  1.00  0.00           H  
HETATM  138  H55 UNL     1      11.025  -4.072  -0.980  1.00  0.00           H  
HETATM  139  H56 UNL     1       7.949  -3.249  -0.834  1.00  0.00           H  
HETATM  140  H57 UNL     1      10.323  -1.794  -0.513  1.00  0.00           H  
HETATM  141  H58 UNL     1       6.559  -0.300   3.092  1.00  0.00           H  
HETATM  142  H59 UNL     1       4.495  -1.198   3.594  1.00  0.00           H  
HETATM  143  H60 UNL     1       5.868   1.535   1.529  1.00  0.00           H  
HETATM  144  H61 UNL     1       3.911   0.866   3.771  1.00  0.00           H  
HETATM  145  H62 UNL     1       5.544   2.969   5.851  1.00  0.00           H  
HETATM  146  H63 UNL     1       4.301   4.103   5.077  1.00  0.00           H  
HETATM  147  H64 UNL     1       3.865   2.426   5.496  1.00  0.00           H  
HETATM  148  H65 UNL     1      -1.057   3.157  -1.287  1.00  0.00           H  
HETATM  149  H66 UNL     1      -1.030   4.965  -1.354  1.00  0.00           H  
HETATM  150  H67 UNL     1       0.946   5.260   0.297  1.00  0.00           H  
HETATM  151  H68 UNL     1       2.607   5.794  -0.902  1.00  0.00           H  
HETATM  152  H69 UNL     1      -1.150   6.506   0.455  1.00  0.00           H  
HETATM  153  H70 UNL     1       0.321   7.251   1.112  1.00  0.00           H  
HETATM  154  H71 UNL     1      -1.448   8.294  -0.575  1.00  0.00           H  
HETATM  155  H72 UNL     1       1.164   5.816  -3.293  1.00  0.00           H  
HETATM  156  H73 UNL     1       0.298   4.317  -4.549  1.00  0.00           H  
HETATM  157  H74 UNL     1      -0.546   7.682  -2.998  1.00  0.00           H  
HETATM  158  H75 UNL     1      -2.513   7.006  -2.361  1.00  0.00           H  
HETATM  159  H76 UNL     1      -1.801   6.574  -5.377  1.00  0.00           H  
HETATM  160  H77 UNL     1      -0.910   1.793  -3.096  1.00  0.00           H  
HETATM  161  H78 UNL     1       0.996   1.432  -4.146  1.00  0.00           H  
CONECT    1    2   84   85   86
CONECT    2    3    3    4
CONECT    4    5   87
CONECT    5    6   35   88
CONECT    6    7   89   90
CONECT    7    8   19   31
CONECT    8    9
CONECT    9   10   17   91
CONECT   10   11
CONECT   11   12   13   92
CONECT   12   93   94   95
CONECT   13   14   15   96
CONECT   14   97
CONECT   15   16   17   98
CONECT   16   99
CONECT   17   18  100
CONECT   18  101
CONECT   19   20
CONECT   20   21   29  102
CONECT   21   22
CONECT   22   23   25  103
CONECT   23   24  104  105
CONECT   24  106
CONECT   25   26   27  107
CONECT   26  108
CONECT   27   28   29  109
CONECT   28  110
CONECT   29   30  111
CONECT   30  112
CONECT   31   32   34  113
CONECT   32   33  114  115
CONECT   33  116
CONECT   34   35
CONECT   35   36  117
CONECT   36   37
CONECT   37   38   82  118
CONECT   38   39   40  119
CONECT   39  120
CONECT   40   41   68  121
CONECT   41   42  122  123
CONECT   42   43
CONECT   43   44   63  124
CONECT   44   45
CONECT   45   46   48  125
CONECT   46   47  126  127
CONECT   47  128
CONECT   48   49   61  129
CONECT   49   50
CONECT   50   51   59  130
CONECT   51   52
CONECT   52   53   55  131
CONECT   53   54  132  133
CONECT   54  134
CONECT   55   56   57  135
CONECT   56  136
CONECT   57   58   59  137
CONECT   58  138
CONECT   59   60  139
CONECT   60  140
CONECT   61   62   63  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 HMDB0006643 (Lacto-N-fucoheptaose)

CC1OC(OC2(CC(NC(C)=O)C(OC3C(O)C(COC4OC(CO)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4NC(C)=O)OC(OC(C(O)CO)C(O)C(O)C=O)C3O)OC2CO)OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
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INCHI for HMDB0006643 (Lacto-N-fucoheptaose)

InChI=1S/C46H78N2O35/c1-12-24(59)30(65)34(69)44(73-12)82-46(83-45-35(70)32(67)27(62)19(8-52)75-45)4-15(47-13(2)55)40(78-22(46)10-54)81-39-28(63)21(77-43(36(39)71)79-37(17(58)6-50)25(60)16(57)5-49)11-72-41-23(48-14(3)56)29(64)38(20(9-53)76-41)80-42-33(68)31(66)26(61)18(7-51)74-42/h5,12,15-45,50-54,57-71H,4,6-11H2,1-3H3,(H,47,55)(H,48,56)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
O-6-Deoxy-alpha-L-galactopyranosyl-(1->4)-O-[beta-D-galactopyranosyl-(1->3)]-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-[O-beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->6)]-O-beta-D-galactopyranosyl-(1->4)- D-glucoseHMDB
O-6-Deoxy-alpha-L-galactopyranosyl-(1->4)-O-[beta-delta-galactopyranosyl-(1->3)]-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-[O-beta-delta-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->6)]-O-beta-delta-galactopyranosyl-(1->4)- D-glucoseHMDB
N-[2-({3,5-dihydroxy-2-[({4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)methyl]-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl}oxy)-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]ethanimidateHMDB
Lacto-N-fucoheptaoseMeSH
Chemical FormulaC46H78N2O35
Average Molecular Weight1219.1039
Monoisotopic Molecular Weight1218.438512276
IUPAC NameN-(2-{[2-({[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxy-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)acetamide
Traditional NameN-(2-{[2-({[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxy-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)acetamide
CAS Registry Number56501-25-8
SMILES
CC1OC(OC2(CC(NC(C)=O)C(OC3C(O)C(COC4OC(CO)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4NC(C)=O)OC(OC(C(O)CO)C(O)C(O)C=O)C3O)OC2CO)OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C46H78N2O35/c1-12-24(59)30(65)34(69)44(73-12)82-46(83-45-35(70)32(67)27(62)19(8-52)75-45)4-15(47-13(2)55)40(78-22(46)10-54)81-39-28(63)21(77-43(36(39)71)79-37(17(58)6-50)25(60)16(57)5-49)11-72-41-23(48-14(3)56)29(64)38(20(9-53)76-41)80-42-33(68)31(66)26(61)18(7-51)74-42/h5,12,15-45,50-54,57-71H,4,6-11H2,1-3H3,(H,47,55)(H,48,56)
InChI KeyDUUXDOCGEHMZIH-UHFFFAOYSA-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
  • Ketal
  • Beta-hydroxy aldehyde
  • Oxane
  • Fatty acyl
  • Alpha-hydroxyaldehyde
  • Acetamide
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Organoheterocyclic compound
  • Polyol
  • Acetal
  • Oxacycle
  • Carboxylic acid derivative
  • Aldehyde
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Organonitrogen compound
  • Organic nitrogen compound
  • Alcohol
  • Primary 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+323.20130932474
DeepCCS[M-H]-321.47830932474
DeepCCS[M-2H]-355.51130932474
DeepCCS[M+Na]+329.40630932474

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedNewborn (0-30 days old)Not Specified
Premature neonates		 details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB024017
KNApSAcK IDNot Available
Chemspider ID2339104
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3081510
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceZhang Y; Dausse B; Sinay P; Afsahi M; Berthault P; Desvaux H Synthesis and NMR study of a heptasaccharide, epitope of the stage-specific embryonic antigen-1 (SSEA-1). Carbohydrate research (2000), 324(4), 231-41. PubMed ID 10744332
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Grimmonprez L, Delautre M, Bouquelet S, Montreuil J: [Determination of the structure of a heptasaccharide isolated from human milk: lacto-n-fucoheptaose]. FEBS Lett. 1975 Jun 15;54(2):221-3. [PubMed:1132510 ]
  2. Zhang Y, Dausse B, Sinay P, Afsahi M, Berthault P, Desvaux H: Synthesis and NMR study of a heptasaccharide, epitope of the stage-specific embryonic antigen-1 (SSEA-1). Carbohydr Res. 2000 Mar 10;324(4):231-41. [PubMed:10744332 ]
  3. Brockhaus M, Magnani JL, Herlyn M, Blaszczyk M, Steplewski Z, Koprowski H, Ginsburg V: Monoclonal antibodies directed against the sugar sequence of lacto-N-fucopentaose III are obtained from mice immunized with human tumors. Arch Biochem Biophys. 1982 Sep;217(2):647-51. [PubMed:7138030 ]