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Showing metabocard for Beta-1,4-D-Mannosylchitobiosyldiphosphodolichol (HMDB0011673)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-02-04 09:52:18 UTC
Update Date2022-03-07 02:51:13 UTC
HMDB IDHMDB0011673
Secondary Accession Numbers
  • HMDB11673
Metabolite Identification
Common NameBeta-1,4-D-Mannosylchitobiosyldiphosphodolichol
DescriptionBeta-1,4-D-Mannosylchitobiosyldiphosphodolichol is a lipid-linked oligosaccharide. It is part of the N-glycan biosynthesis pathway. Beta-1,4-D-Mannosylchitobiosyldiphosphodolichol is formed by chitobiosyldiphosphodolichol beta-mannosyltransferase (EC 2.4.1.142) via the reaction: GDP-mannose + chitobiosyldiphosphodolichol = GDP + beta-(1->4)-D-mannosylchitobiosyldiphosphodolichol. It is also a reactant or product of glycolipid 3-alpha-mannosyltransferase or mannosyltransferase II. This enzyme transfers an alpha-D-mannosyl residue from GDP-mannose to a lipid-linked (dolichol) oligosaccharide, forming an alpha-(1->3)-D-mannosyl-D-mannose linkage.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0011673 (Beta-1,4-D-Mannosylchitobiosyldiphosphodolichol)

  Mrv0541 02241201502D          

 73 75  0  0  1  0            999 V2000
   15.1607  -15.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2096  -14.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6361  -14.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3737  -14.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8001  -14.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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3D MOL for HMDB0011673 (Beta-1,4-D-Mannosylchitobiosyldiphosphodolichol)

HMDB0011673
     RDKit          3D
Beta-1,4-D-Mannosylchitobiosyldiphosphodolichol
155157  0  0  0  0  0  0  0  0999 V2000
  -10.2243   -2.2625   -5.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5586   -2.1794   -3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4957   -2.8242   -3.6957 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0681   -1.4025   -2.8020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3878   -1.3444   -1.5247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8635    0.0701   -1.3741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9648    0.1883   -0.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.9035   -2.8729   -0.7168 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5590   -1.8775    1.8836 C   0  0  1  0  0  0  0  0  0  0  0  0
  -16.5621   -2.6103    2.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9000   -0.8876    2.8280 C   0  0  2  0  0  0  0  0  0  0  0  0
  -15.7878    0.0750    3.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7099   -0.2496    2.1869 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.1232    0.4976    1.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0011673 (Beta-1,4-D-Mannosylchitobiosyldiphosphodolichol)

  Mrv0541 02241201502D          

 73 75  0  0  1  0            999 V2000
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 25 26  1  0  0  0  0
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 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 35 34  1  6  0  0  0
 35 36  1  0  0  0  0
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 37 38  1  0  0  0  0
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 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 71 73  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011673

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]2CO)OP(=O)(O)OP(=O)(O)OCCC(C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H82N2O22P2/c1-26(2)13-9-14-27(3)15-10-16-28(4)17-11-18-29(5)19-12-20-30(6)21-22-64-72(60,61)71-73(62,63)70-46-37(49-32(8)54)40(57)43(35(25-52)67-46)68-45-36(48-31(7)53)39(56)44(34(24-51)66-45)69-47-42(59)41(58)38(55)33(23-50)65-47/h13,15,17,19,30,33-47,50-52,55-59H,9-12,14,16,18,20-25H2,1-8H3,(H,48,53)(H,49,54)(H,60,61)(H,62,63)/b27-15+,28-17+,29-19+/t30?,33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,43-,44-,45+,46-,47+/m1/s1

> <INCHI_KEY>
CMBCFQGXXHOGEH-LSMBNOQWSA-N

> <FORMULA>
C47H82N2O22P2

> <MOLECULAR_WEIGHT>
1089.1017

> <EXACT_MASS>
1088.483445342

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
112.14197515823128

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}({[hydroxy({[(6E,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraen-1-yl]oxy})phosphoryl]oxy})phosphinic acid

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
1.0320905266666662

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.171781737140521

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7444953207900582

> <JCHEM_PKA_STRONGEST_BASIC>
-3.52536536954484

> <JCHEM_POLAR_SURFACE_AREA>
368.4799999999999

> <JCHEM_REFRACTIVITY>
262.8133000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy({hydroxy[(6E,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraen-1-yl]oxyphosphoryl}oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0011673 (Beta-1,4-D-Mannosylchitobiosyldiphosphodolichol)

HMDB0011673
     RDKit          3D
Beta-1,4-D-Mannosylchitobiosyldiphosphodolichol
155157  0  0  0  0  0  0  0  0999 V2000
  -10.2243   -2.2625   -5.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5586   -2.1794   -3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4957   -2.8242   -3.6957 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0681   -1.4025   -2.8020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3878   -1.3444   -1.5247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8635    0.0701   -1.3741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9648    0.1883   -0.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6864    0.5997   -0.7294 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7516   -0.5377   -0.2880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0691   -1.1790   -1.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3132   -2.2676   -1.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8065   -0.1194    0.6024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0340    0.9680    0.1791 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1174    1.1796    1.2187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6124    0.5995    0.7837 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.6306    0.6920    1.9544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919   -1.0357    0.3480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802    1.5083   -0.4636 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5059    0.8998   -1.0024 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.3731   -0.4513   -1.6202 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0324    1.9491   -2.2525 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424    0.8366    0.2356 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045   -0.4617    0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1311   -0.5544    1.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3206    0.3572    1.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    1.8123    1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9087    0.0203   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1231    0.7993   -0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2035    0.5826    0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9208    1.5375    0.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6916    2.9505    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0177    1.2407    1.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3399    1.7450    1.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5249    1.0095    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5645    0.2165   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5737    0.0579    0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6491   -0.4829   -1.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8419   -0.1516   -2.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0809   -0.5183   -1.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0172    0.3509   -1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7813    1.7957   -1.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2568   -0.0129   -0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2444   -1.4869   -0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4840   -1.8909    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3124   -2.7560   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0494   -3.3240   -1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5325   -3.1656    0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783    2.1571   -0.0760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6362    3.2299    0.8983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5930    4.5578    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3570    5.7063    1.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7531    4.7976   -0.7995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3374    1.7812    0.1379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1717    2.8764   -0.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9356    0.8889   -1.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6494    0.6512   -0.0833 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0978    1.5378    1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7756    1.3716    2.2301 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9131   -0.7269    0.3472 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.3005   -0.9396    0.4417 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7295   -1.2697    1.7259 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.2550   -2.5243    1.7028 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4961   -2.7347    1.2237 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.5865   -2.6481   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9035   -2.8729   -0.7168 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5590   -1.8775    1.8836 C   0  0  1  0  0  0  0  0  0  0  0  0
  -16.5621   -2.6103    2.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9000   -0.8876    2.8280 C   0  0  2  0  0  0  0  0  0  0  0  0
  -15.7878    0.0750    3.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7099   -0.2496    2.1869 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.1232    0.4976    1.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2559   -1.8132   -0.4099 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4087   -2.5906    0.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2956   -3.3387   -5.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6156   -1.7291   -5.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2651   -1.8847   -5.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9453   -0.8707   -2.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4847   -2.0334   -1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3909    0.3522   -2.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5681    0.7957   -1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3306   -1.3548    0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8895   -1.6076   -2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4862   -0.4681   -2.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5979   -2.4786   -1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4892    0.6320   -0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7372   -1.0672   -0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745    2.1806   -2.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2489   -1.1527    0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4533   -0.8671   -0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7181   -0.3451    2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549   -1.5908    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830    0.2376    2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7293    2.0879    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6971    2.4097    1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247    1.9854    1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2427   -1.0534   -0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1157    0.1235   -0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8955    1.8754   -0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4453    0.3318   -1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4073   -0.4428    0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0156    3.1235   -0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2883    3.6384    1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6463    3.2435    0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0893    0.1510    2.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7630    1.7696    2.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1463    1.5706    2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1598    2.8349    1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7570    1.1418   -0.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2233    0.9274    1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1103   -0.1560    1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1573   -0.8777    0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7298   -0.3057   -2.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6649   -1.5901   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8570    0.8993   -2.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8181   -0.8021   -3.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2352   -1.5660   -1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5345    2.4361   -1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8947    1.8985   -2.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7559    2.1139   -1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1657    0.3034   -0.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1718    0.4961    0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1937   -2.0568   -1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4042   -1.7207    0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6822   -1.4828    1.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8949   -3.9607   -1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0760   -3.8910   -1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9406   -2.5301   -2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4080   -2.5293    0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2584   -3.1741    1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7880   -4.2075    0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8010    2.5580   -1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4981    3.0270    1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4753    6.3052    1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2696    6.3471    1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1701    5.2934    2.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4103    1.4279    1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8546    2.6629   -0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6781    1.1327   -0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1949    2.6190    0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0411    1.3674    1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5055    2.0439    2.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5749   -0.8693    1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8599   -1.2485    2.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7840   -3.7933    1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2227   -1.6596   -0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9538   -3.4204   -0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3366   -2.0004   -0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0308   -1.2727    1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2055   -3.2843    3.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5572   -1.4638    3.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5854    0.4866    4.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2354    0.5058    2.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5094    1.3645    1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0125   -2.5087   -0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8301   -1.9861    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
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 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
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 32 33  1  0
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 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  3
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 45 47  1  0
 13 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  2  0
 48 53  1  0
 53 54  1  0
  6 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 56 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
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 68 70  1  0
 70 71  1  0
 59 72  1  0
 72 73  1  0
 72  5  1  0
 53  8  1  0
 70 61  1  0
  1 74  1  0
  1 75  1  0
  1 76  1  0
  4 77  1  0
  5 78  1  6
  6 79  1  6
  8 80  1  6
  9 81  1  1
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 11 84  1  0
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 31101  1  0
 31102  1  0
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 37112  1  0
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 61143  1  1
 63144  1  6
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 66148  1  6
 67149  1  0
 68150  1  1
 69151  1  0
 70152  1  1
 71153  1  0
 72154  1  6
 73155  1  0
M  END
Download

PDB for HMDB0011673 (Beta-1,4-D-Mannosylchitobiosyldiphosphodolichol)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      28.300 -29.183   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.391 -27.646   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      29.768 -26.956   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.054 -27.804   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      32.431 -27.114   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      33.717 -27.962   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      33.625 -29.499   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      35.094 -27.272   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      36.379 -28.119   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      37.756 -27.430   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      39.042 -28.278   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      38.951 -29.815   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      40.419 -27.588   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      41.705 -28.436   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      43.082 -27.746   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      44.367 -28.594   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      44.276 -30.131   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      45.744 -27.904   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      47.030 -28.752   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      48.407 -28.062   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      49.693 -28.910   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      51.070 -28.220   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      49.601 -30.447   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      27.105 -26.798   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.729 -27.487   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      24.443 -26.640   0.000  0.00  0.00           O+0
HETATM   27  P   UNK     0      23.066 -27.329   0.000  0.00  0.00           P+0
HETATM   28  O   UNK     0      23.756 -28.707   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      21.689 -28.019   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      22.376 -25.952   0.000  0.00  0.00           O+0
HETATM   31  P   UNK     0      20.839 -25.861   0.000  0.00  0.00           P+0
HETATM   32  O   UNK     0      20.930 -24.324   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      20.748 -27.399   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      19.302 -25.770   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      17.894 -26.712   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.989 -28.248   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.737 -29.145   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.334 -28.509   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.239 -26.973   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      16.491 -26.076   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      13.836 -26.337   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      13.686 -24.804   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      14.082 -29.406   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      12.628 -30.470   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.771 -32.003   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.515 -32.894   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.115 -32.251   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.972 -30.718   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      11.228 -29.827   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       8.572 -30.075   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       8.519 -29.000   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       8.766 -33.265   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       7.343 -34.237   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.455 -35.773   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.181 -36.638   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.795 -35.968   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       4.683 -34.432   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       5.957 -33.567   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       3.296 -33.761   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       3.202 -32.438   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       3.521 -36.833   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       6.294 -38.174   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       8.842 -36.444   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      11.658 -34.427   0.000  0.00  0.00           O+0
HETATM   65  N   UNK     0      14.170 -32.646   0.000  0.00  0.00           N+0
HETATM   66  C   UNK     0      14.313 -34.179   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      13.057 -35.070   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      15.713 -34.822   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      16.820 -30.515   0.000  0.00  0.00           O+0
HETATM   70  N   UNK     0      19.391 -28.884   0.000  0.00  0.00           N+0
HETATM   71  C   UNK     0      19.486 -30.421   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      18.203 -31.272   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      20.865 -31.107   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    2   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   31                                                       
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37   70                                                  
CONECT   37   36   38   69                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40   41                                                  
CONECT   40   35   39                                                       
CONECT   41   39   42                                                       
CONECT   42   41                                                            
CONECT   43   38   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46   65                                                  
CONECT   46   45   47   64                                                  
CONECT   47   46   48   52                                                  
CONECT   48   47   49   50                                                  
CONECT   49   44   48                                                       
CONECT   50   48   51                                                       
CONECT   51   50                                                            
CONECT   52   47   53                                                       
CONECT   53   52   54   58                                                  
CONECT   54   53   55   63                                                  
CONECT   55   54   56   62                                                  
CONECT   56   55   57   61                                                  
CONECT   57   56   58   59                                                  
CONECT   58   53   57                                                       
CONECT   59   57   60                                                       
CONECT   60   59                                                            
CONECT   61   56                                                            
CONECT   62   55                                                            
CONECT   63   54                                                            
CONECT   64   46                                                            
CONECT   65   45   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66                                                            
CONECT   69   37                                                            
CONECT   70   36   71                                                       
CONECT   71   70   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  150    0
END
Download

3D PDB for HMDB0011673 (Beta-1,4-D-Mannosylchitobiosyldiphosphodolichol)

COMPND    HMDB0011673
HETATM    1  C1  UNL     1     -10.224  -2.263  -5.188  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.559  -2.179  -3.873  1.00  0.00           C  
HETATM    3  O1  UNL     1      -8.496  -2.824  -3.696  1.00  0.00           O  
HETATM    4  N1  UNL     1     -10.068  -1.402  -2.802  1.00  0.00           N  
HETATM    5  C3  UNL     1      -9.388  -1.344  -1.525  1.00  0.00           C  
HETATM    6  C4  UNL     1      -8.864   0.070  -1.374  1.00  0.00           C  
HETATM    7  O2  UNL     1      -7.965   0.188  -0.352  1.00  0.00           O  
HETATM    8  C5  UNL     1      -6.686   0.600  -0.729  1.00  0.00           C  
HETATM    9  C6  UNL     1      -5.752  -0.538  -0.288  1.00  0.00           C  
HETATM   10  C7  UNL     1      -5.069  -1.179  -1.477  1.00  0.00           C  
HETATM   11  O3  UNL     1      -4.313  -2.268  -1.031  1.00  0.00           O  
HETATM   12  O4  UNL     1      -4.806  -0.119   0.602  1.00  0.00           O  
HETATM   13  C8  UNL     1      -4.034   0.968   0.179  1.00  0.00           C  
HETATM   14  O5  UNL     1      -3.117   1.180   1.219  1.00  0.00           O  
HETATM   15  P1  UNL     1      -1.612   0.600   0.784  1.00  0.00           P  
HETATM   16  O6  UNL     1      -0.631   0.692   1.954  1.00  0.00           O  
HETATM   17  O7  UNL     1      -1.692  -1.036   0.348  1.00  0.00           O  
HETATM   18  O8  UNL     1      -0.980   1.508  -0.464  1.00  0.00           O  
HETATM   19  P2  UNL     1       0.506   0.900  -1.002  1.00  0.00           P  
HETATM   20  O9  UNL     1       0.373  -0.451  -1.620  1.00  0.00           O  
HETATM   21  O10 UNL     1       1.032   1.949  -2.253  1.00  0.00           O  
HETATM   22  O11 UNL     1       1.642   0.837   0.236  1.00  0.00           O  
HETATM   23  C9  UNL     1       2.105  -0.462   0.354  1.00  0.00           C  
HETATM   24  C10 UNL     1       3.131  -0.554   1.421  1.00  0.00           C  
HETATM   25  C11 UNL     1       4.321   0.357   1.172  1.00  0.00           C  
HETATM   26  C12 UNL     1       3.876   1.812   1.137  1.00  0.00           C  
HETATM   27  C13 UNL     1       4.909   0.020  -0.148  1.00  0.00           C  
HETATM   28  C14 UNL     1       6.123   0.799  -0.575  1.00  0.00           C  
HETATM   29  C15 UNL     1       7.203   0.583   0.404  1.00  0.00           C  
HETATM   30  C16 UNL     1       7.921   1.538   0.921  1.00  0.00           C  
HETATM   31  C17 UNL     1       7.692   2.951   0.540  1.00  0.00           C  
HETATM   32  C18 UNL     1       9.018   1.241   1.929  1.00  0.00           C  
HETATM   33  C19 UNL     1      10.340   1.745   1.337  1.00  0.00           C  
HETATM   34  C20 UNL     1      10.525   1.010   0.071  1.00  0.00           C  
HETATM   35  C21 UNL     1      11.564   0.217  -0.140  1.00  0.00           C  
HETATM   36  C22 UNL     1      12.574   0.058   0.916  1.00  0.00           C  
HETATM   37  C23 UNL     1      11.649  -0.483  -1.442  1.00  0.00           C  
HETATM   38  C24 UNL     1      12.842  -0.152  -2.259  1.00  0.00           C  
HETATM   39  C25 UNL     1      14.081  -0.518  -1.531  1.00  0.00           C  
HETATM   40  C26 UNL     1      15.017   0.351  -1.171  1.00  0.00           C  
HETATM   41  C27 UNL     1      14.781   1.796  -1.538  1.00  0.00           C  
HETATM   42  C28 UNL     1      16.257  -0.013  -0.437  1.00  0.00           C  
HETATM   43  C29 UNL     1      16.244  -1.487  -0.198  1.00  0.00           C  
HETATM   44  C30 UNL     1      17.484  -1.891   0.557  1.00  0.00           C  
HETATM   45  C31 UNL     1      18.312  -2.756  -0.013  1.00  0.00           C  
HETATM   46  C32 UNL     1      18.049  -3.324  -1.356  1.00  0.00           C  
HETATM   47  C33 UNL     1      19.532  -3.166   0.719  1.00  0.00           C  
HETATM   48  C34 UNL     1      -4.878   2.157  -0.076  1.00  0.00           C  
HETATM   49  N2  UNL     1      -4.636   3.230   0.898  1.00  0.00           N  
HETATM   50  C35 UNL     1      -4.593   4.558   0.416  1.00  0.00           C  
HETATM   51  C36 UNL     1      -4.357   5.706   1.343  1.00  0.00           C  
HETATM   52  O12 UNL     1      -4.753   4.798  -0.799  1.00  0.00           O  
HETATM   53  C37 UNL     1      -6.337   1.781   0.138  1.00  0.00           C  
HETATM   54  O13 UNL     1      -7.172   2.876  -0.036  1.00  0.00           O  
HETATM   55  O14 UNL     1      -9.936   0.889  -1.210  1.00  0.00           O  
HETATM   56  C38 UNL     1     -10.649   0.651  -0.083  1.00  0.00           C  
HETATM   57  C39 UNL     1     -10.098   1.538   1.029  1.00  0.00           C  
HETATM   58  O15 UNL     1     -10.776   1.372   2.230  1.00  0.00           O  
HETATM   59  C40 UNL     1     -10.913  -0.727   0.347  1.00  0.00           C  
HETATM   60  O16 UNL     1     -12.301  -0.940   0.442  1.00  0.00           O  
HETATM   61  C41 UNL     1     -12.729  -1.270   1.726  1.00  0.00           C  
HETATM   62  O17 UNL     1     -13.255  -2.524   1.703  1.00  0.00           O  
HETATM   63  C42 UNL     1     -14.496  -2.735   1.224  1.00  0.00           C  
HETATM   64  C43 UNL     1     -14.587  -2.648  -0.278  1.00  0.00           C  
HETATM   65  O18 UNL     1     -15.904  -2.873  -0.717  1.00  0.00           O  
HETATM   66  C44 UNL     1     -15.559  -1.877   1.884  1.00  0.00           C  
HETATM   67  O19 UNL     1     -16.562  -2.610   2.499  1.00  0.00           O  
HETATM   68  C45 UNL     1     -14.900  -0.888   2.828  1.00  0.00           C  
HETATM   69  O20 UNL     1     -15.788   0.075   3.266  1.00  0.00           O  
HETATM   70  C46 UNL     1     -13.710  -0.250   2.187  1.00  0.00           C  
HETATM   71  O21 UNL     1     -14.123   0.498   1.055  1.00  0.00           O  
HETATM   72  C47 UNL     1     -10.256  -1.813  -0.410  1.00  0.00           C  
HETATM   73  O22 UNL     1      -9.409  -2.591   0.433  1.00  0.00           O  
HETATM   74  H1  UNL     1     -10.296  -3.339  -5.470  1.00  0.00           H  
HETATM   75  H2  UNL     1      -9.616  -1.729  -5.942  1.00  0.00           H  
HETATM   76  H3  UNL     1     -11.265  -1.885  -5.175  1.00  0.00           H  
HETATM   77  H4  UNL     1     -10.945  -0.871  -2.953  1.00  0.00           H  
HETATM   78  H5  UNL     1      -8.485  -2.033  -1.658  1.00  0.00           H  
HETATM   79  H6  UNL     1      -8.391   0.352  -2.365  1.00  0.00           H  
HETATM   80  H7  UNL     1      -6.568   0.796  -1.796  1.00  0.00           H  
HETATM   81  H8  UNL     1      -6.331  -1.355   0.223  1.00  0.00           H  
HETATM   82  H9  UNL     1      -5.890  -1.608  -2.112  1.00  0.00           H  
HETATM   83  H10 UNL     1      -4.486  -0.468  -2.085  1.00  0.00           H  
HETATM   84  H11 UNL     1      -3.598  -2.479  -1.704  1.00  0.00           H  
HETATM   85  H12 UNL     1      -3.489   0.632  -0.716  1.00  0.00           H  
HETATM   86  H13 UNL     1      -1.737  -1.067  -0.645  1.00  0.00           H  
HETATM   87  H14 UNL     1       0.274   2.181  -2.840  1.00  0.00           H  
HETATM   88  H15 UNL     1       1.249  -1.153   0.644  1.00  0.00           H  
HETATM   89  H16 UNL     1       2.453  -0.867  -0.603  1.00  0.00           H  
HETATM   90  H17 UNL     1       2.718  -0.345   2.424  1.00  0.00           H  
HETATM   91  H18 UNL     1       3.555  -1.591   1.492  1.00  0.00           H  
HETATM   92  H19 UNL     1       4.983   0.238   2.026  1.00  0.00           H  
HETATM   93  H20 UNL     1       3.729   2.088   0.083  1.00  0.00           H  
HETATM   94  H21 UNL     1       4.697   2.410   1.553  1.00  0.00           H  
HETATM   95  H22 UNL     1       2.925   1.985   1.687  1.00  0.00           H  
HETATM   96  H23 UNL     1       5.243  -1.053  -0.091  1.00  0.00           H  
HETATM   97  H24 UNL     1       4.116   0.124  -0.942  1.00  0.00           H  
HETATM   98  H25 UNL     1       5.896   1.875  -0.730  1.00  0.00           H  
HETATM   99  H26 UNL     1       6.445   0.332  -1.553  1.00  0.00           H  
HETATM  100  H27 UNL     1       7.407  -0.443   0.713  1.00  0.00           H  
HETATM  101  H28 UNL     1       8.016   3.123  -0.533  1.00  0.00           H  
HETATM  102  H29 UNL     1       8.288   3.638   1.211  1.00  0.00           H  
HETATM  103  H30 UNL     1       6.646   3.244   0.686  1.00  0.00           H  
HETATM  104  H31 UNL     1       9.089   0.151   2.043  1.00  0.00           H  
HETATM  105  H32 UNL     1       8.763   1.770   2.868  1.00  0.00           H  
HETATM  106  H33 UNL     1      11.146   1.571   2.070  1.00  0.00           H  
HETATM  107  H34 UNL     1      10.160   2.835   1.169  1.00  0.00           H  
HETATM  108  H35 UNL     1       9.757   1.142  -0.712  1.00  0.00           H  
HETATM  109  H36 UNL     1      13.223   0.927   1.037  1.00  0.00           H  
HETATM  110  H37 UNL     1      12.110  -0.156   1.909  1.00  0.00           H  
HETATM  111  H38 UNL     1      13.157  -0.878   0.696  1.00  0.00           H  
HETATM  112  H39 UNL     1      10.730  -0.306  -2.057  1.00  0.00           H  
HETATM  113  H40 UNL     1      11.665  -1.590  -1.263  1.00  0.00           H  
HETATM  114  H41 UNL     1      12.857   0.899  -2.620  1.00  0.00           H  
HETATM  115  H42 UNL     1      12.818  -0.802  -3.180  1.00  0.00           H  
HETATM  116  H43 UNL     1      14.235  -1.566  -1.285  1.00  0.00           H  
HETATM  117  H44 UNL     1      15.535   2.436  -1.029  1.00  0.00           H  
HETATM  118  H45 UNL     1      14.895   1.899  -2.628  1.00  0.00           H  
HETATM  119  H46 UNL     1      13.756   2.114  -1.255  1.00  0.00           H  
HETATM  120  H47 UNL     1      17.166   0.303  -0.994  1.00  0.00           H  
HETATM  121  H48 UNL     1      16.172   0.496   0.556  1.00  0.00           H  
HETATM  122  H49 UNL     1      16.194  -2.057  -1.166  1.00  0.00           H  
HETATM  123  H50 UNL     1      15.404  -1.721   0.465  1.00  0.00           H  
HETATM  124  H51 UNL     1      17.682  -1.483   1.525  1.00  0.00           H  
HETATM  125  H52 UNL     1      18.895  -3.961  -1.666  1.00  0.00           H  
HETATM  126  H53 UNL     1      17.076  -3.891  -1.396  1.00  0.00           H  
HETATM  127  H54 UNL     1      17.941  -2.530  -2.129  1.00  0.00           H  
HETATM  128  H55 UNL     1      20.408  -2.529   0.521  1.00  0.00           H  
HETATM  129  H56 UNL     1      19.258  -3.174   1.807  1.00  0.00           H  
HETATM  130  H57 UNL     1      19.788  -4.208   0.411  1.00  0.00           H  
HETATM  131  H58 UNL     1      -4.801   2.558  -1.085  1.00  0.00           H  
HETATM  132  H59 UNL     1      -4.498   3.027   1.894  1.00  0.00           H  
HETATM  133  H60 UNL     1      -3.475   6.305   1.067  1.00  0.00           H  
HETATM  134  H61 UNL     1      -5.270   6.347   1.425  1.00  0.00           H  
HETATM  135  H62 UNL     1      -4.170   5.293   2.354  1.00  0.00           H  
HETATM  136  H63 UNL     1      -6.410   1.428   1.183  1.00  0.00           H  
HETATM  137  H64 UNL     1      -7.855   2.663  -0.742  1.00  0.00           H  
HETATM  138  H65 UNL     1     -11.678   1.133  -0.283  1.00  0.00           H  
HETATM  139  H66 UNL     1     -10.195   2.619   0.749  1.00  0.00           H  
HETATM  140  H67 UNL     1      -9.041   1.367   1.247  1.00  0.00           H  
HETATM  141  H68 UNL     1     -11.506   2.044   2.255  1.00  0.00           H  
HETATM  142  H69 UNL     1     -10.575  -0.869   1.433  1.00  0.00           H  
HETATM  143  H70 UNL     1     -11.860  -1.248   2.443  1.00  0.00           H  
HETATM  144  H71 UNL     1     -14.784  -3.793   1.499  1.00  0.00           H  
HETATM  145  H72 UNL     1     -14.223  -1.660  -0.650  1.00  0.00           H  
HETATM  146  H73 UNL     1     -13.954  -3.420  -0.775  1.00  0.00           H  
HETATM  147  H74 UNL     1     -16.337  -2.000  -0.849  1.00  0.00           H  
HETATM  148  H75 UNL     1     -16.031  -1.273   1.083  1.00  0.00           H  
HETATM  149  H76 UNL     1     -16.205  -3.284   3.125  1.00  0.00           H  
HETATM  150  H77 UNL     1     -14.557  -1.464   3.711  1.00  0.00           H  
HETATM  151  H78 UNL     1     -15.585   0.487   4.125  1.00  0.00           H  
HETATM  152  H79 UNL     1     -13.235   0.506   2.874  1.00  0.00           H  
HETATM  153  H80 UNL     1     -14.509   1.365   1.387  1.00  0.00           H  
HETATM  154  H81 UNL     1     -11.012  -2.509  -0.877  1.00  0.00           H  
HETATM  155  H82 UNL     1      -8.830  -1.986   0.929  1.00  0.00           H  
CONECT    1    2   74   75   76
CONECT    2    3    3    4
CONECT    4    5   77
CONECT    5    6   72   78
CONECT    6    7   55   79
CONECT    7    8
CONECT    8    9   53   80
CONECT    9   10   12   81
CONECT   10   11   82   83
CONECT   11   84
CONECT   12   13
CONECT   13   14   48   85
CONECT   14   15
CONECT   15   16   16   17   18
CONECT   17   86
CONECT   18   19
CONECT   19   20   20   21   22
CONECT   21   87
CONECT   22   23
CONECT   23   24   88   89
CONECT   24   25   90   91
CONECT   25   26   27   92
CONECT   26   93   94   95
CONECT   27   28   96   97
CONECT   28   29   98   99
CONECT   29   30   30  100
CONECT   30   31   32
CONECT   31  101  102  103
CONECT   32   33  104  105
CONECT   33   34  106  107
CONECT   34   35   35  108
CONECT   35   36   37
CONECT   36  109  110  111
CONECT   37   38  112  113
CONECT   38   39  114  115
CONECT   39   40   40  116
CONECT   40   41   42
CONECT   41  117  118  119
CONECT   42   43  120  121
CONECT   43   44  122  123
CONECT   44   45   45  124
CONECT   45   46   47
CONECT   46  125  126  127
CONECT   47  128  129  130
CONECT   48   49   53  131
CONECT   49   50  132
CONECT   50   51   52   52
CONECT   51  133  134  135
CONECT   53   54  136
CONECT   54  137
CONECT   55   56
CONECT   56   57   59  138
CONECT   57   58  139  140
CONECT   58  141
CONECT   59   60   72  142
CONECT   60   61
CONECT   61   62   70  143
CONECT   62   63
CONECT   63   64   66  144
CONECT   64   65  145  146
CONECT   65  147
CONECT   66   67   68  148
CONECT   67  149
CONECT   68   69   70  150
CONECT   69  151
CONECT   70   71  152
CONECT   71  153
CONECT   72   73  154
CONECT   73  155
END
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SMILES for HMDB0011673 (Beta-1,4-D-Mannosylchitobiosyldiphosphodolichol)

OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]2CO)OP(=O)(O)OP(=O)(O)OCCC(C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H](O)[C@@H](O)[C@@H]1O
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INCHI for HMDB0011673 (Beta-1,4-D-Mannosylchitobiosyldiphosphodolichol)

InChI=1S/C47H82N2O22P2/c1-26(2)13-9-14-27(3)15-10-16-28(4)17-11-18-29(5)19-12-20-30(6)21-22-64-72(60,61)71-73(62,63)70-46-37(49-32(8)54)40(57)43(35(25-52)67-46)68-45-36(48-31(7)53)39(56)44(34(24-51)66-45)69-47-42(59)41(58)38(55)33(23-50)65-47/h13,15,17,19,30,33-47,50-52,55-59H,9-12,14,16,18,20-25H2,1-8H3,(H,48,53)(H,49,54)(H,60,61)(H,62,63)/b27-15+,28-17+,29-19+/t30?,33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,43-,44-,45+,46-,47+/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
b-1,4-D-MannosylchitobiosyldiphosphodolicholGenerator
Β-1,4-D-mannosylchitobiosyldiphosphodolicholGenerator
b-(1->4)-D-mannosylchitobiosyldiphosphodolicholHMDB
beta-(1->4)-D-mannosylchitobiosyldiphosphodolicholHMDB
beta-(1->4)-delta-mannosylchitobiosyldiphosphodolicholHMDB
beta-1,4-delta-MannosylchitobiosyldiphosphodolicholHMDB
beta-D-MannosyldiacetylchitobiosyldiphosphodolicholHMDB
beta-delta-MannosyldiacetylchitobiosyldiphosphodolicholHMDB
Man-beta1->4glcnac-beta1->4glcnac-PP-dolHMDB
N-[(2S,3R,4R,5S,6R)-4-Hydroxy-2-{[(2R,3S,4R,5R,6R)-4-hydroxy-6-{[hydroxy({[hydroxy({[(6E,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraen-1-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]ethanimidateHMDB
Chemical FormulaC47H82N2O22P2
Average Molecular Weight1089.1017
Monoisotopic Molecular Weight1088.483445342
IUPAC Name{[(2R,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}({[hydroxy({[(6E,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraen-1-yl]oxy})phosphoryl]oxy})phosphinic acid
Traditional Name[(2R,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy({hydroxy[(6E,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraen-1-yl]oxyphosphoryl}oxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]2CO)OP(=O)(O)OP(=O)(O)OCCC(C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H](O)[C@@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C47H82N2O22P2/c1-26(2)13-9-14-27(3)15-10-16-28(4)17-11-18-29(5)19-12-20-30(6)21-22-64-72(60,61)71-73(62,63)70-46-37(49-32(8)54)40(57)43(35(25-52)67-46)68-45-36(48-31(7)53)39(56)44(34(24-51)66-45)69-47-42(59)41(58)38(55)33(23-50)65-47/h13,15,17,19,30,33-47,50-52,55-59H,9-12,14,16,18,20-25H2,1-8H3,(H,48,53)(H,49,54)(H,60,61)(H,62,63)/b27-15+,28-17+,29-19+/t30?,33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,43-,44-,45+,46-,47+/m1/s1
InChI KeyCMBCFQGXXHOGEH-LSMBNOQWSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentAcyclic diterpenoids
Alternative Parents
Substituents
  • Acyclic diterpenoid
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-l-alpha-amino acid
  • Cysteine or derivatives
  • Alpha-amino acid or derivatives
  • N-acyl-amine
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Alkylthiol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
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
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Beta-1,4-D-Mannosylchitobiosyldiphosphodolichol 10V, Positive-QTOFsplash10-0597-9004010114-de697cc038745af3f74c2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Beta-1,4-D-Mannosylchitobiosyldiphosphodolichol 20V, Positive-QTOFsplash10-052f-2119330204-60687570e93ae5acb5f82016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Beta-1,4-D-Mannosylchitobiosyldiphosphodolichol 40V, Positive-QTOFsplash10-052f-2329310014-fe696fe548cc70e9db622016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Beta-1,4-D-Mannosylchitobiosyldiphosphodolichol 10V, Negative-QTOFsplash10-0udi-3482950000-9ac2d17f15601ded1f632016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Beta-1,4-D-Mannosylchitobiosyldiphosphodolichol 20V, Negative-QTOFsplash10-0fvi-9512160512-3dc048458007d2f79fbc2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Beta-1,4-D-Mannosylchitobiosyldiphosphodolichol 40V, Negative-QTOFsplash10-0pdl-3901330000-bbec6d21c700735a20f62016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Beta-1,4-D-Mannosylchitobiosyldiphosphodolichol 10V, Negative-QTOFsplash10-000i-9000000000-63fde6f7ba9f34f93cb12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Beta-1,4-D-Mannosylchitobiosyldiphosphodolichol 20V, Negative-QTOFsplash10-02di-9202000302-bac1ce5762d5fa0fd1e72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Beta-1,4-D-Mannosylchitobiosyldiphosphodolichol 40V, Negative-QTOFsplash10-0zfr-8950150412-b1c3bbd81d8735270d872021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Beta-1,4-D-Mannosylchitobiosyldiphosphodolichol 10V, Positive-QTOFsplash10-003i-9001000012-38cce817270368bac5052021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Beta-1,4-D-Mannosylchitobiosyldiphosphodolichol 20V, Positive-QTOFsplash10-001j-9210000010-44302c6b7e71301324f02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Beta-1,4-D-Mannosylchitobiosyldiphosphodolichol 40V, Positive-QTOFsplash10-000x-9842001001-a8d084685b1f1ffa51b02021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028362
KNApSAcK IDNot Available
Chemspider ID26333131
KEGG Compound IDC05860
BioCyc IDD-GALACTOSYL-14-D-GALACTOSYL-14-D-
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound45259170
PDB IDNot Available
ChEBI ID18396
Food Biomarker OntologyNot Available
VMH IDMPDOL_L
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details
1. Chitobiosyldiphosphodolichol beta-mannosyltransferase
General function:
Involved in biosynthetic process
Specific function:
Participates in the formation of the lipid-linked precursor oligosaccharide for N-glycosylation. Involved in assembling the dolichol-pyrophosphate-GlcNAc(2)-Man(5) intermediate on the cytoplasmic surface of the ER.
Gene Name:
ALG1
Uniprot ID:
Q9BT22
Molecular weight:
52517.685