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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-03-07 02:49:08 UTC

HMDB ID

HMDB0001196

Secondary Accession Numbers

HMDB01196

Metabolite Identification

Common Name

N,N'-Diacetylchitobiosyldiphosphodolichol

Description

Diacetylchitobiosyldiphosphodolichol is an intermediate in the N-glycan biosynthesis, a series of reactions catalyzed by the enzymes chitobiosyldiphosphodolichol beta-mannosyltransferases (EC 2.4.1.141, EC 2.4.1.142). (KEGG). This compound and its corresponding enzymes are implicated in Congenital disorders of glycosylation (CDGs) , that comprise a group of multisystem diseases with mostly severe psychomotor and mental retardation. Type I CDG comprises those disorders in which there are defects that affect biosynthesis of dolichol-linked oligosaccharides in the cytosol or the endoplasmic reticulum (ER), as well as defects involving the transfer of oligosaccharides onto nascent glycoproteins. Type II CDG comprises all defects of further trimming and elongation of N-linked oligosaccharides in the ER and Golgi. (OMIM 608540 ).

Structure

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

Untitled Document-7
  Mrv0541 02231218592D          

 51 52  0  0  0  0            999 V2000
   -5.0013   -2.6813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -3.5062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -3.9188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -3.5062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -1.4438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -1.0312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -1.0312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0312    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.2688    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.9832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.5543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  6 13  1  6  0  0  0
  8 13  1  6  0  0  0
  3 14  1  1  0  0  0
  1 15  1  1  0  0  0
  2 16  1  6  0  0  0
  4 17  1  6  0  0  0
  7 18  1  1  0  0  0
  9 19  1  1  0  0  0
 11 20  1  1  0  0  0
 12 21  1  6  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 20  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  2  0  0  0  0
 28 42  2  0  0  0  0
 28 43  1  0  0  0  0
 30 44  1  0  0  0  0
 30 45  2  0  0  0  0
 34 46  1  0  0  0  0
 41 47  1  0  0  0  0
 41 48  1  0  0  0  0
 38 49  1  0  0  0  0
 19 50  1  0  0  0  0
 17 51  1  0  0  0  0
M  END

HMDB0001196
     RDKit          3D
N,N'-Diacetylchitobiosyldiphosphodolichol
101102  0  0  0  0  0  0  0  0999 V2000
   12.3672   -0.4627    0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4578    0.7053    0.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7086    1.6484    2.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5066    0.8573    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2707   -0.0857   -1.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8623   -0.5366   -0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4285   -1.2764    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0258   -0.3201   -1.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5529   -0.7466   -1.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227    0.3668   -2.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7144    1.0736   -1.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    1.6302   -0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562    0.5256   -1.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996   -0.3884   -1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672   -0.3501   -0.7126 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722   -1.6574    0.1899 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.4818   -2.4082    0.5523 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0815   -2.8090   -0.2390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5997   -0.9847    1.7337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1380    0.5432    1.3213 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.9905    1.5114    1.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386    1.0576    2.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695    0.3704   -0.1038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3810    0.4875    0.0475 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5593    0.6904    1.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285    0.8083    1.6429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2994    1.4176    2.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8188    2.7237    3.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6406   -0.4799    1.4031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6069   -0.2375    0.4633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7711   -0.9278    0.6035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2100   -1.3008   -0.6385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9918   -0.3564   -1.2537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9775   -0.3952   -2.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7309   -0.1344   -3.3012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6162    1.0429   -0.7965 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3189    1.9529   -1.6135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1502    1.1613    0.5946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6468    2.2864    1.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8207   -0.0939    1.3677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9360   -1.0015    1.5397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8995   -0.8701    2.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7680    0.0918    3.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9136   -1.7827    2.7257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6167   -1.4564    0.7986 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5730   -1.5869    1.7643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9519   -0.8091   -0.3806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7433   -0.8269   -1.5811 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4195   -1.8467   -2.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5690   -2.6646   -2.5067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2730   -1.8125   -3.7157 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8214   -1.4225    0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0150   -0.3577   -0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0510   -0.5729    1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0223    2.5209    1.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4337    1.1076    3.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7676    1.9495    2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8275    1.7229    0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9685   -0.9211   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4013    0.4793   -2.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3236   -1.7506    0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7559   -2.1443   -0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9074   -0.6774    0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4362    0.1937   -2.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5190   -1.5914   -2.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3198   -1.0452   -0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3919    0.1146   -3.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5086    1.2035   -2.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4746    2.0423   -2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5623    1.8678   -0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9553    2.3570    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5854    0.6820    0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9520   -0.1762   -0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0263    1.3822   -0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904   -1.4316   -1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235    0.0388   -2.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327   -3.2936    0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5976    0.7205    3.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2374    1.5995    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3933    1.4548    3.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9190    0.8504    3.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4569    3.2307    3.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0524   -1.0004    2.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6545   -1.7928    1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0430   -0.4841   -0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7582    0.2953   -3.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2768   -1.4058   -3.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7850   -0.2887   -4.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5496    1.2947   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9854    2.8689   -1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2607    1.2278    0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3873    2.7819    1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4180    0.1779    2.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0741   -1.7976    0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3024   -2.1320    1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7599   -2.2299    2.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700   -1.5202   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5155   -0.1714   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1733   -2.2885   -3.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 29 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
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 51101  1  0
M  END

Untitled Document-7
  Mrv0541 02231218592D          

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M  END
> <DATABASE_ID>
HMDB0001196

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H50N2O19P2/c1-14(2)8-9-15(3)6-5-7-16(4)10-11-44-50(40,41)49-51(42,43)48-26-20(30-28(38)39)23(35)24(18(13-32)46-26)47-25-19(29-27(36)37)22(34)21(33)17(12-31)45-25/h6,8,16-26,29-35H,5,7,9-13H2,1-4H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)/b15-6+/t16?,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+/m1/s1

> <INCHI_KEY>
YBYNXPYEWMVKMB-HNLAPQKRSA-N

> <FORMULA>
C28H50N2O19P2

> <MOLECULAR_WEIGHT>
780.6461

> <EXACT_MASS>
780.248300452

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
74.01657132335409

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6S)-5-(carboxyamino)-4-hydroxy-6-{[hydroxy({[hydroxy({[(6E)-3,7,10-trimethylundeca-6,9-dien-1-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamic acid

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
-0.014276882666667823

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.8734348486618613

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7266998590514797

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5272166464093946

> <JCHEM_POLAR_SURFACE_AREA>
329.78999999999996

> <JCHEM_REFRACTIVITY>
171.90280000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6S)-5-(carboxyamino)-4-hydroxy-6-{[hydroxy({hydroxy[(6E)-3,7,10-trimethylundeca-6,9-dien-1-yl]oxyphosphoryl}oxy)phosphoryl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-ylcarbamic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001196
     RDKit          3D
N,N'-Diacetylchitobiosyldiphosphodolichol
101102  0  0  0  0  0  0  0  0999 V2000
   12.3672   -0.4627    0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4578    0.7053    0.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7086    1.6484    2.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5066    0.8573    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2707   -0.0857   -1.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8623   -0.5366   -0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4285   -1.2764    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0258   -0.3201   -1.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5529   -0.7466   -1.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227    0.3668   -2.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7144    1.0736   -1.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    1.6302   -0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562    0.5256   -1.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996   -0.3884   -1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672   -0.3501   -0.7126 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722   -1.6574    0.1899 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.4818   -2.4082    0.5523 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0815   -2.8090   -0.2390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5997   -0.9847    1.7337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1380    0.5432    1.3213 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.9905    1.5114    1.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386    1.0576    2.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695    0.3704   -0.1038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3810    0.4875    0.0475 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5593    0.6904    1.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285    0.8083    1.6429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2994    1.4176    2.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8188    2.7237    3.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6406   -0.4799    1.4031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6069   -0.2375    0.4633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7711   -0.9278    0.6035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2100   -1.3008   -0.6385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9918   -0.3564   -1.2537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9775   -0.3952   -2.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7309   -0.1344   -3.3012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6162    1.0429   -0.7965 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3189    1.9529   -1.6135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1502    1.1613    0.5946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6468    2.2864    1.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8207   -0.0939    1.3677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9360   -1.0015    1.5397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8995   -0.8701    2.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7680    0.0918    3.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9136   -1.7827    2.7257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6167   -1.4564    0.7986 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5730   -1.5869    1.7643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9519   -0.8091   -0.3806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7433   -0.8269   -1.5811 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4195   -1.8467   -2.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5690   -2.6646   -2.5067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2730   -1.8125   -3.7157 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0150   -0.3577   -0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0510   -0.5729    1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0223    2.5209    1.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4337    1.1076    3.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7676    1.9495    2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8275    1.7229    0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9685   -0.9211   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4013    0.4793   -2.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7559   -2.1443   -0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9074   -0.6774    0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4362    0.1937   -2.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5190   -1.5914   -2.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3198   -1.0452   -0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3919    0.1146   -3.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5086    1.2035   -2.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4746    2.0423   -2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5623    1.8678   -0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9553    2.3570    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5854    0.6820    0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9520   -0.1762   -0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0263    1.3822   -0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904   -1.4316   -1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235    0.0388   -2.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327   -3.2936    0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5976    0.7205    3.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380    1.4030   -0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Untitled Document-7                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -9.336  -5.005   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336  -6.545   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002  -7.315   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  -6.545   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.668  -5.005   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -8.002  -4.235   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  -2.695   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668  -1.925   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668  -0.385   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.335   0.385   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.001  -0.385   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  -1.925   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -8.002  -2.695   0.000  0.00  0.00           O+0
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HETATM   37  C   UNK     0       8.002   5.005   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.002   6.545   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.336   7.315   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.669   6.545   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.003   7.315   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.207   1.925   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -1.127   1.925   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -2.104   5.569   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -0.564   2.901   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       4.001   2.695   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.337   6.545   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.003   8.855   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.668   7.315   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -8.002   1.925   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -5.335  -8.855   0.000  0.00  0.00           O+0
CONECT    1    2    6   15                                                  
CONECT    2    1    3   16                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5   17                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1   13                                                  
CONECT    7    8   12   18                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11    7   21                                                  
CONECT   13    6    8                                                       
CONECT   14    3                                                            
CONECT   15    1   22                                                       
CONECT   16    2                                                            
CONECT   17    4   51                                                       
CONECT   18    7                                                            
CONECT   19    9   50                                                       
CONECT   20   11   28                                                       
CONECT   21   12   25                                                       
CONECT   22   15   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   21   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   20   29   42   43                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   44   45                                             
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   46                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   49                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   47   48                                                  
CONECT   42   28                                                            
CONECT   43   28                                                            
CONECT   44   30                                                            
CONECT   45   30                                                            
CONECT   46   34                                                            
CONECT   47   41                                                            
CONECT   48   41                                                            
CONECT   49   38                                                            
CONECT   50   19                                                            
CONECT   51   17                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  104    0
END

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HETATM   34  C21 UNL     1      -7.977  -0.395  -2.755  1.00  0.00           C  
HETATM   35  O12 UNL     1      -6.731  -0.134  -3.301  1.00  0.00           O  
HETATM   36  C22 UNL     1      -7.616   1.043  -0.797  1.00  0.00           C  
HETATM   37  O13 UNL     1      -8.319   1.953  -1.614  1.00  0.00           O  
HETATM   38  C23 UNL     1      -8.150   1.161   0.595  1.00  0.00           C  
HETATM   39  O14 UNL     1      -7.647   2.286   1.278  1.00  0.00           O  
HETATM   40  C24 UNL     1      -7.821  -0.094   1.368  1.00  0.00           C  
HETATM   41  N1  UNL     1      -8.936  -1.002   1.540  1.00  0.00           N  
HETATM   42  C25 UNL     1      -9.899  -0.870   2.612  1.00  0.00           C  
HETATM   43  O15 UNL     1      -9.768   0.092   3.419  1.00  0.00           O  
HETATM   44  O16 UNL     1     -10.914  -1.783   2.726  1.00  0.00           O  
HETATM   45  C26 UNL     1      -3.617  -1.456   0.799  1.00  0.00           C  
HETATM   46  O17 UNL     1      -2.573  -1.587   1.764  1.00  0.00           O  
HETATM   47  C27 UNL     1      -2.952  -0.809  -0.381  1.00  0.00           C  
HETATM   48  N2  UNL     1      -3.743  -0.827  -1.581  1.00  0.00           N  
HETATM   49  C28 UNL     1      -3.420  -1.847  -2.562  1.00  0.00           C  
HETATM   50  O18 UNL     1      -2.569  -2.665  -2.507  1.00  0.00           O  
HETATM   51  O19 UNL     1      -4.273  -1.813  -3.716  1.00  0.00           O  
HETATM   52  H1  UNL     1      11.821  -1.423   0.698  1.00  0.00           H  
HETATM   53  H2  UNL     1      13.015  -0.358  -0.092  1.00  0.00           H  
HETATM   54  H3  UNL     1      13.051  -0.573   1.673  1.00  0.00           H  
HETATM   55  H4  UNL     1      11.022   2.521   1.955  1.00  0.00           H  
HETATM   56  H5  UNL     1      11.434   1.108   3.004  1.00  0.00           H  
HETATM   57  H6  UNL     1      12.768   1.950   2.146  1.00  0.00           H  
HETATM   58  H7  UNL     1       9.827   1.723   0.119  1.00  0.00           H  
HETATM   59  H8  UNL     1      10.968  -0.921  -1.092  1.00  0.00           H  
HETATM   60  H9  UNL     1      10.401   0.479  -2.050  1.00  0.00           H  
HETATM   61  H10 UNL     1       9.324  -1.751   0.694  1.00  0.00           H  
HETATM   62  H11 UNL     1       7.756  -2.144  -0.083  1.00  0.00           H  
HETATM   63  H12 UNL     1       7.907  -0.677   0.970  1.00  0.00           H  
HETATM   64  H13 UNL     1       8.436   0.194  -2.858  1.00  0.00           H  
HETATM   65  H14 UNL     1       6.519  -1.591  -2.666  1.00  0.00           H  
HETATM   66  H15 UNL     1       6.320  -1.045  -0.943  1.00  0.00           H  
HETATM   67  H16 UNL     1       5.392   0.115  -3.539  1.00  0.00           H  
HETATM   68  H17 UNL     1       6.509   1.204  -2.720  1.00  0.00           H  
HETATM   69  H18 UNL     1       4.475   2.042  -2.263  1.00  0.00           H  
HETATM   70  H19 UNL     1       6.562   1.868  -0.828  1.00  0.00           H  
HETATM   71  H20 UNL     1       4.955   2.357   0.016  1.00  0.00           H  
HETATM   72  H21 UNL     1       5.585   0.682   0.160  1.00  0.00           H  
HETATM   73  H22 UNL     1       3.952  -0.176  -0.216  1.00  0.00           H  
HETATM   74  H23 UNL     1       3.026   1.382  -0.518  1.00  0.00           H  
HETATM   75  H24 UNL     1       2.790  -1.432  -1.812  1.00  0.00           H  
HETATM   76  H25 UNL     1       2.123   0.039  -2.603  1.00  0.00           H  
HETATM   77  H26 UNL     1      -0.233  -3.294   0.610  1.00  0.00           H  
HETATM   78  H27 UNL     1      -0.598   0.721   3.450  1.00  0.00           H  
HETATM   79  H28 UNL     1      -2.738   1.403  -0.373  1.00  0.00           H  
HETATM   80  H29 UNL     1      -4.237   1.599   0.869  1.00  0.00           H  
HETATM   81  H30 UNL     1      -5.393   1.455   3.027  1.00  0.00           H  
HETATM   82  H31 UNL     1      -3.919   0.850   3.835  1.00  0.00           H  
HETATM   83  H32 UNL     1      -4.457   3.231   3.648  1.00  0.00           H  
HETATM   84  H33 UNL     1      -5.052  -1.000   2.313  1.00  0.00           H  
HETATM   85  H34 UNL     1      -6.655  -1.793   1.301  1.00  0.00           H  
HETATM   86  H35 UNL     1      -9.043  -0.484  -0.941  1.00  0.00           H  
HETATM   87  H36 UNL     1      -8.758   0.295  -3.152  1.00  0.00           H  
HETATM   88  H37 UNL     1      -8.277  -1.406  -3.182  1.00  0.00           H  
HETATM   89  H38 UNL     1      -6.785  -0.289  -4.270  1.00  0.00           H  
HETATM   90  H39 UNL     1      -6.550   1.295  -0.920  1.00  0.00           H  
HETATM   91  H40 UNL     1      -7.985   2.869  -1.465  1.00  0.00           H  
HETATM   92  H41 UNL     1      -9.261   1.228   0.504  1.00  0.00           H  
HETATM   93  H42 UNL     1      -8.387   2.782   1.701  1.00  0.00           H  
HETATM   94  H43 UNL     1      -7.418   0.178   2.353  1.00  0.00           H  
HETATM   95  H44 UNL     1      -9.074  -1.798   0.927  1.00  0.00           H  
HETATM   96  H45 UNL     1     -11.302  -2.132   1.846  1.00  0.00           H  
HETATM   97  H46 UNL     1      -4.074  -2.421   0.573  1.00  0.00           H  
HETATM   98  H47 UNL     1      -2.760  -2.230   2.459  1.00  0.00           H  
HETATM   99  H48 UNL     1      -2.070  -1.520  -0.665  1.00  0.00           H  
HETATM  100  H49 UNL     1      -4.515  -0.171  -1.748  1.00  0.00           H  
HETATM  101  H50 UNL     1      -5.173  -2.288  -3.631  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3    4    4
CONECT    3   55   56   57
CONECT    4    5   58
CONECT    5    6   59   60
CONECT    6    7    8    8
CONECT    7   61   62   63
CONECT    8    9   64
CONECT    9   10   65   66
CONECT   10   11   67   68
CONECT   11   12   13   69
CONECT   12   70   71   72
CONECT   13   14   73   74
CONECT   14   15   75   76
CONECT   15   16
CONECT   16   17   17   18   19
CONECT   18   77
CONECT   19   20
CONECT   20   21   21   22   23
CONECT   22   78
CONECT   23   24
CONECT   24   25   47   79
CONECT   25   26
CONECT   26   27   29   80
CONECT   27   28   81   82
CONECT   28   83
CONECT   29   30   45   84
CONECT   30   31
CONECT   31   32   40   85
CONECT   32   33
CONECT   33   34   36   86
CONECT   34   35   87   88
CONECT   35   89
CONECT   36   37   38   90
CONECT   37   91
CONECT   38   39   40   92
CONECT   39   93
CONECT   40   41   94
CONECT   41   42   95
CONECT   42   43   43   44
CONECT   44   96
CONECT   45   46   47   97
CONECT   46   98
CONECT   47   48   99
CONECT   48   49  100
CONECT   49   50   50   51
CONECT   51  101
END

HMDB0001196
     RDKit          3D
N,N'-Diacetylchitobiosyldiphosphodolichol
101102  0  0  0  0  0  0  0  0999 V2000
   12.3672   -0.4627    0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4578    0.7053    0.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7086    1.6484    2.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5066    0.8573    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2707   -0.0857   -1.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8623   -0.5366   -0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4285   -1.2764    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0258   -0.3201   -1.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5529   -0.7466   -1.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227    0.3668   -2.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7144    1.0736   -1.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    1.6302   -0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562    0.5256   -1.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996   -0.3884   -1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672   -0.3501   -0.7126 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722   -1.6574    0.1899 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.4818   -2.4082    0.5523 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0815   -2.8090   -0.2390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5997   -0.9847    1.7337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1380    0.5432    1.3213 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.9905    1.5114    1.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386    1.0576    2.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695    0.3704   -0.1038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3810    0.4875    0.0475 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5593    0.6904    1.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285    0.8083    1.6429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2994    1.4176    2.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8188    2.7237    3.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6406   -0.4799    1.4031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6069   -0.2375    0.4633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7711   -0.9278    0.6035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2100   -1.3008   -0.6385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9918   -0.3564   -1.2537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9775   -0.3952   -2.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7309   -0.1344   -3.3012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6162    1.0429   -0.7965 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3189    1.9529   -1.6135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1502    1.1613    0.5946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6468    2.2864    1.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8207   -0.0939    1.3677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9360   -1.0015    1.5397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8995   -0.8701    2.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7680    0.0918    3.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9136   -1.7827    2.7257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6167   -1.4564    0.7986 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5730   -1.5869    1.7643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9519   -0.8091   -0.3806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7433   -0.8269   -1.5811 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4195   -1.8467   -2.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5690   -2.6646   -2.5067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2730   -1.8125   -3.7157 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8214   -1.4225    0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0150   -0.3577   -0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0510   -0.5729    1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0223    2.5209    1.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4337    1.1076    3.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7676    1.9495    2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8275    1.7229    0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9685   -0.9211   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4013    0.4793   -2.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3236   -1.7506    0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7559   -2.1443   -0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9074   -0.6774    0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4362    0.1937   -2.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5190   -1.5914   -2.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3198   -1.0452   -0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3919    0.1146   -3.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5086    1.2035   -2.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4746    2.0423   -2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5623    1.8678   -0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9553    2.3570    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5854    0.6820    0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9520   -0.1762   -0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0263    1.3822   -0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904   -1.4316   -1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235    0.0388   -2.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327   -3.2936    0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5976    0.7205    3.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380    1.4030   -0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2374    1.5995    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3933    1.4548    3.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9190    0.8504    3.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4569    3.2307    3.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0524   -1.0004    2.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6545   -1.7928    1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0430   -0.4841   -0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7582    0.2953   -3.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2768   -1.4058   -3.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7850   -0.2887   -4.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5496    1.2947   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9854    2.8689   -1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2607    1.2278    0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3873    2.7819    1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4180    0.1779    2.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0741   -1.7976    0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3024   -2.1320    1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0739   -2.4206    0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7599   -2.2299    2.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700   -1.5202   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5155   -0.1714   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1733   -2.2885   -3.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 29 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 47 24  1  0
 40 31  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  3 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  5 59  1  0
  5 60  1  0
  7 61  1  0
  7 62  1  0
  7 63  1  0
  8 64  1  0
  9 65  1  0
  9 66  1  0
 10 67  1  0
 10 68  1  0
 11 69  1  0
 12 70  1  0
 12 71  1  0
 12 72  1  0
 13 73  1  0
 13 74  1  0
 14 75  1  0
 14 76  1  0
 18 77  1  0
 22 78  1  0
 24 79  1  6
 26 80  1  6
 27 81  1  0
 27 82  1  0
 28 83  1  0
 29 84  1  1
 31 85  1  1
 33 86  1  1
 34 87  1  0
 34 88  1  0
 35 89  1  0
 36 90  1  1
 37 91  1  0
 38 92  1  6
 39 93  1  0
 40 94  1  1
 41 95  1  0
 44 96  1  0
 45 97  1  6
 46 98  1  0
 47 99  1  6
 48100  1  0
 51101  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Chitobiosyldiphosphodolichol	HMDB
[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6S)-5-(carboxyamino)-4-hydroxy-6-{[hydroxy({[hydroxy({[(6E)-3,7,10-trimethylundeca-6,9-dien-1-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate	HMDB

Chemical Formula

C₂₈H₅₀N₂O₁₉P₂

Average Molecular Weight

780.6461

Monoisotopic Molecular Weight

780.248300452

IUPAC Name

[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6S)-5-(carboxyamino)-4-hydroxy-6-{[hydroxy({[hydroxy({[(6E)-3,7,10-trimethylundeca-6,9-dien-1-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamic acid

Traditional Name

(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6S)-5-(carboxyamino)-4-hydroxy-6-{[hydroxy({hydroxy[(6E)-3,7,10-trimethylundeca-6,9-dien-1-yl]oxyphosphoryl}oxy)phosphoryl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-ylcarbamic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C28H50N2O19P2/c1-14(2)8-9-15(3)6-5-7-16(4)10-11-44-50(40,41)49-51(42,43)48-26-20(30-28(38)39)23(35)24(18(13-32)46-26)47-25-19(29-27(36)37)22(34)21(33)17(12-31)45-25/h6,8,16-26,29-35H,5,7,9-13H2,1-4H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)/b15-6+/t16?,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+/m1/s1

InChI Key

YBYNXPYEWMVKMB-HNLAPQKRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as disaccharide phosphates. These are disaccharides carrying one or more phosphate group on a sugar unit.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Disaccharide phosphates

Alternative Parents

Substituents

Disaccharide phosphate
Glycosyl compound
O-glycosyl compound
Monocyclic monoterpenoid
Monoterpenoid
Organic pyrophosphate
Monoalkyl phosphate
Alkyl phosphate
Phosphoric acid ester
Oxane
Organic phosphoric acid derivative
Secondary alcohol
Carbamic acid
Carbonic acid derivative
Carbamic acid derivative
Oxacycle
Organoheterocyclic compound
Acetal
Hydrocarbon derivative
Alcohol
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Organonitrogen compound
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0001196)
Membrane (HMDB: HMDB0001196)

Source

Exogenous

Exogenous (HMDB: HMDB0001196)

Food

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Endogenous

Endogenous (HMDB: HMDB0001196)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.43 g/L	ALOGPS
logP	0.38	ALOGPS
logP	-0.014	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	1.73	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	329.79 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	171.9 m³·mol⁻¹	ChemAxon
Polarizability	74.02 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	260.378	32859911
AllCCS	[M-H]-	261.327	32859911
DeepCCS	[M+H]+	253.909	30932474
DeepCCS	[M-H]-	252.013	30932474
DeepCCS	[M-2H]-	285.334	30932474
DeepCCS	[M+Na]+	259.687	30932474
AllCCS	[M+H]+	260.4	32859911
AllCCS	[M+H-H2O]+	260.2	32859911
AllCCS	[M+NH4]+	260.5	32859911
AllCCS	[M+Na]+	260.5	32859911
AllCCS	[M-H]-	261.3	32859911
AllCCS	[M+Na-2H]-	266.3	32859911
AllCCS	[M+HCOO]-	271.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	5.35 minutes	32390414
Predicted by Siyang on May 30, 2022	12.0477 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.39 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	489.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1410.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	199.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	87.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	194.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	87.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	410.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	434.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	634.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	799.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	465.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	797.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	256.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	316.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	565.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	317.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	331.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N,N'-Diacetylchitobiosyldiphosphodolichol	OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(O)=O)[C@@H](O[C@@H]2CO)OP(=O)(O)OP(O)(=O)OCCC(C)CC\C=C(/C)CC=C(C)C)[C@H](NC(O)=O)[C@@H](O)[C@@H]1O	5658.5	Standard polar	33892256
N,N'-Diacetylchitobiosyldiphosphodolichol	OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(O)=O)[C@@H](O[C@@H]2CO)OP(=O)(O)OP(O)(=O)OCCC(C)CC\C=C(/C)CC=C(C)C)[C@H](NC(O)=O)[C@@H](O)[C@@H]1O	4656.8	Standard non polar	33892256
N,N'-Diacetylchitobiosyldiphosphodolichol	OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(O)=O)[C@@H](O[C@@H]2CO)OP(=O)(O)OP(O)(=O)OCCC(C)CC\C=C(/C)CC=C(C)C)[C@H](NC(O)=O)[C@@H](O)[C@@H]1O	5652.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N,N'-Diacetylchitobiosyldiphosphodolichol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kib-2635051900-244e3b9848fc8432a321	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N'-Diacetylchitobiosyldiphosphodolichol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N'-Diacetylchitobiosyldiphosphodolichol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N'-Diacetylchitobiosyldiphosphodolichol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N'-Diacetylchitobiosyldiphosphodolichol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N'-Diacetylchitobiosyldiphosphodolichol GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N'-Diacetylchitobiosyldiphosphodolichol GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N'-Diacetylchitobiosyldiphosphodolichol GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N'-Diacetylchitobiosyldiphosphodolichol GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N'-Diacetylchitobiosyldiphosphodolichol GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N'-Diacetylchitobiosyldiphosphodolichol GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N'-Diacetylchitobiosyldiphosphodolichol GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N'-Diacetylchitobiosyldiphosphodolichol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N'-Diacetylchitobiosyldiphosphodolichol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N'-Diacetylchitobiosyldiphosphodolichol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N'-Diacetylchitobiosyldiphosphodolichol GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N'-Diacetylchitobiosyldiphosphodolichol GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N'-Diacetylchitobiosyldiphosphodolichol GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N'-Diacetylchitobiosyldiphosphodolichol GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N'-Diacetylchitobiosyldiphosphodolichol GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N'-Diacetylchitobiosyldiphosphodolichol GC-MS (TBDMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N'-Diacetylchitobiosyldiphosphodolichol GC-MS (TBDMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N'-Diacetylchitobiosyldiphosphodolichol GC-MS (TBDMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N'-Diacetylchitobiosyldiphosphodolichol 10V, Positive-QTOF	splash10-029f-0301010900-83c5f092c20bb9fc1fe2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N'-Diacetylchitobiosyldiphosphodolichol 20V, Positive-QTOF	splash10-0006-1911120200-4b83c57a91436ddfc8c4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N'-Diacetylchitobiosyldiphosphodolichol 40V, Positive-QTOF	splash10-00kf-2901012400-5d49124eb1cbb704d66c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N'-Diacetylchitobiosyldiphosphodolichol 10V, Negative-QTOF	splash10-00mo-1193001100-37bbf93a2f9fca829143	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N'-Diacetylchitobiosyldiphosphodolichol 20V, Negative-QTOF	splash10-03di-9426281500-1dc3c430f2aa0cfe74de	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N'-Diacetylchitobiosyldiphosphodolichol 40V, Negative-QTOF	splash10-0r2c-5923200000-18fcf041af6f188c6e07	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N'-Diacetylchitobiosyldiphosphodolichol 10V, Positive-QTOF	splash10-001r-0010001900-5a7af0115dce2e08aeb1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N'-Diacetylchitobiosyldiphosphodolichol 20V, Positive-QTOF	splash10-05rc-9000021600-c1d22d443ae9092b28e5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N'-Diacetylchitobiosyldiphosphodolichol 40V, Positive-QTOF	splash10-002f-9210110000-f54019f09b686230fdeb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N'-Diacetylchitobiosyldiphosphodolichol 10V, Negative-QTOF	splash10-01t9-0000010900-be8f42ec18f6c9ca45ea	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N'-Diacetylchitobiosyldiphosphodolichol 20V, Negative-QTOF	splash10-00kr-2200069800-1520b2a884ac541a95b7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N'-Diacetylchitobiosyldiphosphodolichol 40V, Negative-QTOF	splash10-0kdi-9314020000-9f37a4cf90400290195b	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022482

KNApSAcK ID

Not Available

Chemspider ID

17216085

KEGG Compound ID

C04537

BioCyc ID

Not Available

BiGG ID

1809476

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22833564

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

CHITO2PDOL_L

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

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

Enzyme Details

2. UDP-N-acetylglucosamine transferase subunit ALG13 homolog

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: Isoform 2 may be involved in protein N-glycosylation, second step of the dolichol-linked oligosaccharide pathway.
Gene Name:: ALG13
Uniprot ID:: Q9NP73
Molecular weight:: 15149.285

Showing metabocard for N,N'-Diacetylchitobiosyldiphosphodolichol (HMDB0001196)

MOL for HMDB0001196 (N,N'-Diacetylchitobiosyldiphosphodolichol)

3D MOL for HMDB0001196 (N,N'-Diacetylchitobiosyldiphosphodolichol)

3D SDF for HMDB0001196 (N,N'-Diacetylchitobiosyldiphosphodolichol)

3D-SDF for HMDB0001196 (N,N'-Diacetylchitobiosyldiphosphodolichol)

PDB for HMDB0001196 (N,N'-Diacetylchitobiosyldiphosphodolichol)

3D PDB for HMDB0001196 (N,N'-Diacetylchitobiosyldiphosphodolichol)

SMILES for HMDB0001196 (N,N'-Diacetylchitobiosyldiphosphodolichol)

INCHI for HMDB0001196 (N,N'-Diacetylchitobiosyldiphosphodolichol)

Structure for HMDB0001196 (N,N'-Diacetylchitobiosyldiphosphodolichol)

3D Structure for HMDB0001196 (N,N'-Diacetylchitobiosyldiphosphodolichol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes