NP-MRD: Showing NP-Card for (Mannosyl)5-(N-acetylglucosaminyl)2-diphosphodolichol (NP0091929)

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Record Information

Version

1.0

Created at

2022-05-11 18:52:19 UTC

Updated at

2022-05-11 18:52:19 UTC

NP-MRD ID

NP0091929

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(Mannosyl)5-(N-acetylglucosaminyl)2-diphosphodolichol

Description

(Mannosyl)5-(N-acetylglucosaminyl)2-diphosphodolichol belongs to the class of organic compounds known as polyprenyl phospho carbohydrates. These are polyprenyl phosphates with a carbohydrate moiety attached to it (Mannosyl)5-(N-acetylglucosaminyl)2-diphosphodolichol is an extremely weak basic (essentially neutral) compound (based on its pKa) (Mannosyl)5-(N-acetylglucosaminyl)2-diphosphodolichol exists in all eukaryotes, ranging from yeast to humans. In this pathway, (Mannosyl)5-(N-acetylglucosaminyl)2-diphosphodolichol is formed from (Mannosyl)4-(N-acetylglucosaminyl)2-diphosphodolichol via reaction with Dolichyl β-D-mannosyl phosphate. It was first documented in 2000 (PMID: 11413487). Man5GlcNAc2-Dol is an intermediate in dolichyl-diphosphooligosaccaride biosynthesis pathway and synthesis of N-glycans (PMID: 16902246) (PMID: 17374880) (PMID: 20044567).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241203422D          

172178  0  0  1  0            999 V2000
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M  END


  Mrv0541 02241203422D          

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   29.4142   -7.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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172154  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0091929

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)OP(=O)(O)OP(=O)(O)OCCC(C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/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]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C126H210N2O42P2/c1-74(2)35-20-36-75(3)37-21-38-76(4)39-22-40-77(5)41-23-42-78(6)43-24-44-79(7)45-25-46-80(8)47-26-48-81(9)49-27-50-82(10)51-28-52-83(11)53-29-54-84(12)55-30-56-85(13)57-31-58-86(14)59-32-60-87(15)61-33-62-88(16)63-34-64-89(17)65-66-156-171(151,152)170-172(153,154)169-121-100(128-91(19)136)107(143)115(97(72-134)162-121)164-120-99(127-90(18)135)106(142)116(96(71-133)161-120)165-124-114(150)117(105(141)98(163-124)73-155-122-112(148)108(144)101(137)92(67-129)157-122)166-125-119(111(147)104(140)94(69-131)159-125)168-126-118(110(146)103(139)95(70-132)160-126)167-123-113(149)109(145)102(138)93(68-130)158-123/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,89,92-126,129-134,137-150H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-73H2,1-19H3,(H,127,135)(H,128,136)(H,151,152)(H,153,154)/b75-37+,76-39+,77-41+,78-43+,79-45+,80-47+,81-49+,82-51+,83-53+,84-55+,85-57+,86-59+,87-61+,88-63+/t89?,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108+,109+,110+,111+,112+,113+,114+,115-,116-,117+,118+,119+,120+,121+,122+,123-,124+,125-,126-/m1/s1

> <INCHI_KEY>
WMSWZXXUBKPOOZ-CPZBINJNSA-N

> <FORMULA>
C126H210N2O42P2

> <MOLECULAR_WEIGHT>
2486.9513

> <EXACT_MASS>
2485.383341878

> <JCHEM_ACCEPTOR_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
278.65621429327905

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
24

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3S,4S,5R,6R)-4-{[(2R,3S,4S,5S,6R)-3-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}[({[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaen-1-yl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid

> <ALOGPS_LOGP>
5.43

> <JCHEM_LOGP>
12.205604969000005

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1717817365825316

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7444953207682339

> <JCHEM_PKA_STRONGEST_BASIC>
-3.68551332115012

> <JCHEM_POLAR_SURFACE_AREA>
685.0800000000004

> <JCHEM_REFRACTIVITY>
654.2951000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
74

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3S,4S,5R,6R)-4-{[(2R,3S,4S,5S,6R)-3-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy({[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaen-1-yl]oxy(hydroxy)phosphoryl}oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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  O   UNK     0      24.719 -16.458   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      24.719 -19.538   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      24.719 -21.078   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.385 -18.768   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.385 -21.848   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.052 -19.538   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.052 -21.078   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.385 -17.228   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      20.718 -18.768   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      20.718 -21.848   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      23.385 -23.388   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      26.053 -21.848   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      28.723 -23.383   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      30.058 -24.150   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.391 -24.155   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.061 -25.690   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      27.394 -25.695   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.729 -26.463   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      26.056 -23.388   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      26.061 -26.467   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      28.732 -28.003   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      31.396 -26.458   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      31.391 -23.378   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      26.064 -28.010   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      27.400 -28.776   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      24.732 -28.783   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      27.404 -30.316   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      24.736 -30.323   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.072 -31.090   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      23.397 -28.016   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      23.393 -26.476   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      23.405 -31.096   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      26.076 -32.630   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      28.739 -31.083   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      27.396 -33.387   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      28.733 -32.623   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      27.390 -34.927   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      30.063 -33.398   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      28.720 -35.703   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      30.057 -34.938   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      26.053 -35.692   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      24.722 -34.916   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      28.714 -37.243   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      31.388 -35.714   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      31.400 -32.634   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      32.745 -34.937   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      32.738 -33.397   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      34.083 -35.701   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      34.068 -32.621   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      35.413 -34.924   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      35.405 -33.384   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      34.091 -37.241   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      32.761 -38.017   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      36.750 -35.687   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      36.735 -32.608   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      34.060 -31.081   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      49.554 -14.969   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      50.863 -14.157   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      50.813 -12.618   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      36.000 -23.064   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      35.322 -24.447   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      35.141 -21.786   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      33.786 -24.552   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      33.605 -21.890   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      32.927 -23.273   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      37.536 -22.960   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      42.245 -22.700   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      41.567 -24.082   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      41.388 -21.421   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      40.030 -24.185   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      39.851 -21.524   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      39.172 -22.906   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      32.746 -20.612   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      33.424 -19.229   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      33.108 -25.935   0.000  0.00  0.00           O+0
HETATM   76  N   UNK     0      36.181 -25.725   0.000  0.00  0.00           N+0
HETATM   77  O   UNK     0      39.351 -25.568   0.000  0.00  0.00           O+0
HETATM   78  N   UNK     0      42.424 -25.361   0.000  0.00  0.00           N+0
HETATM   79  O   UNK     0      43.692 -22.654   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      38.994 -20.245   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      39.672 -18.863   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      35.503 -27.108   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      36.362 -28.387   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      33.967 -27.213   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      41.745 -26.744   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      42.603 -28.023   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      40.209 -26.847   0.000  0.00  0.00           O+0
HETATM   88  P   UNK     0      44.419 -21.296   0.000  0.00  0.00           P+0
HETATM   89  O   UNK     0      45.777 -22.023   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      45.146 -19.939   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      43.061 -20.569   0.000  0.00  0.00           O+0
HETATM   92  P   UNK     0      43.012 -19.030   0.000  0.00  0.00           P+0
HETATM   93  O   UNK     0      41.473 -19.079   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      44.551 -18.981   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0      42.963 -17.491   0.000  0.00  0.00           O+0
HETATM   96  C   UNK     0      44.271 -16.679   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      44.222 -15.139   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      45.531 -14.327   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      45.482 -12.788   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      46.888 -15.054   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      48.197 -14.242   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0     120.054  -9.463   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0     118.776 -10.322   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0     117.393  -9.644   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0     116.114 -10.502   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0     119.950  -7.927   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0     114.732  -9.824   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0     125.377  -9.102   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0     124.098  -9.961   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0     122.715  -9.283   0.000  0.00  0.00           C+0
HETATM  111  C   UNK     0     121.437 -10.141   0.000  0.00  0.00           C+0
HETATM  112  C   UNK     0     125.272  -7.566   0.000  0.00  0.00           C+0
HETATM  113  C   UNK     0     126.759  -9.780   0.000  0.00  0.00           C+0
HETATM  114  C   UNK     0     113.453 -10.683   0.000  0.00  0.00           C+0
HETATM  115  C   UNK     0     112.071 -10.005   0.000  0.00  0.00           C+0
HETATM  116  C   UNK     0     110.792 -10.863   0.000  0.00  0.00           C+0
HETATM  117  C   UNK     0     114.628  -8.288   0.000  0.00  0.00           C+0
HETATM  118  C   UNK     0     109.409 -10.185   0.000  0.00  0.00           C+0
HETATM  119  C   UNK     0      93.442 -11.269   0.000  0.00  0.00           C+0
HETATM  120  C   UNK     0      92.163 -12.127   0.000  0.00  0.00           C+0
HETATM  121  C   UNK     0      90.781 -11.449   0.000  0.00  0.00           C+0
HETATM  122  C   UNK     0      89.502 -12.307   0.000  0.00  0.00           C+0
HETATM  123  C   UNK     0      93.338  -9.732   0.000  0.00  0.00           C+0
HETATM  124  C   UNK     0      88.120 -11.630   0.000  0.00  0.00           C+0
HETATM  125  C   UNK     0      98.764 -10.907   0.000  0.00  0.00           C+0
HETATM  126  C   UNK     0      97.486 -11.766   0.000  0.00  0.00           C+0
HETATM  127  C   UNK     0      96.103 -11.088   0.000  0.00  0.00           C+0
HETATM  128  C   UNK     0      94.825 -11.946   0.000  0.00  0.00           C+0
HETATM  129  C   UNK     0      98.660  -9.371   0.000  0.00  0.00           C+0
HETATM  130  C   UNK     0     104.087 -10.546   0.000  0.00  0.00           C+0
HETATM  131  C   UNK     0     102.808 -11.405   0.000  0.00  0.00           C+0
HETATM  132  C   UNK     0     101.426 -10.727   0.000  0.00  0.00           C+0
HETATM  133  C   UNK     0     100.147 -11.585   0.000  0.00  0.00           C+0
HETATM  134  C   UNK     0     103.982  -9.010   0.000  0.00  0.00           C+0
HETATM  135  C   UNK     0     108.131 -11.044   0.000  0.00  0.00           C+0
HETATM  136  C   UNK     0     106.748 -10.366   0.000  0.00  0.00           C+0
HETATM  137  C   UNK     0     105.469 -11.224   0.000  0.00  0.00           C+0
HETATM  138  C   UNK     0     109.305  -8.649   0.000  0.00  0.00           C+0
HETATM  139  C   UNK     0      86.841 -12.488   0.000  0.00  0.00           C+0
HETATM  140  C   UNK     0      85.458 -11.810   0.000  0.00  0.00           C+0
HETATM  141  C   UNK     0      84.180 -12.669   0.000  0.00  0.00           C+0
HETATM  142  C   UNK     0      88.015 -10.093   0.000  0.00  0.00           C+0
HETATM  143  C   UNK     0      82.797 -11.991   0.000  0.00  0.00           C+0
HETATM  144  C   UNK     0      81.519 -12.849   0.000  0.00  0.00           C+0
HETATM  145  C   UNK     0      80.136 -12.171   0.000  0.00  0.00           C+0
HETATM  146  C   UNK     0      78.857 -13.030   0.000  0.00  0.00           C+0
HETATM  147  C   UNK     0      82.693 -10.454   0.000  0.00  0.00           C+0
HETATM  148  C   UNK     0      77.475 -12.352   0.000  0.00  0.00           C+0
HETATM  149  C   UNK     0      61.507 -13.435   0.000  0.00  0.00           C+0
HETATM  150  C   UNK     0      60.229 -14.293   0.000  0.00  0.00           C+0
HETATM  151  C   UNK     0      58.846 -13.615   0.000  0.00  0.00           C+0
HETATM  152  C   UNK     0      57.568 -14.474   0.000  0.00  0.00           C+0
HETATM  153  C   UNK     0      61.403 -11.898   0.000  0.00  0.00           C+0
HETATM  154  C   UNK     0      56.185 -13.796   0.000  0.00  0.00           C+0
HETATM  155  C   UNK     0      66.830 -13.074   0.000  0.00  0.00           C+0
HETATM  156  C   UNK     0      65.551 -13.932   0.000  0.00  0.00           C+0
HETATM  157  C   UNK     0      64.169 -13.254   0.000  0.00  0.00           C+0
HETATM  158  C   UNK     0      62.890 -14.113   0.000  0.00  0.00           C+0
HETATM  159  C   UNK     0      66.726 -11.537   0.000  0.00  0.00           C+0
HETATM  160  C   UNK     0      72.152 -12.713   0.000  0.00  0.00           C+0
HETATM  161  C   UNK     0      70.874 -13.571   0.000  0.00  0.00           C+0
HETATM  162  C   UNK     0      69.491 -12.893   0.000  0.00  0.00           C+0
HETATM  163  C   UNK     0      68.213 -13.752   0.000  0.00  0.00           C+0
HETATM  164  C   UNK     0      72.048 -11.176   0.000  0.00  0.00           C+0
HETATM  165  C   UNK     0      76.196 -13.210   0.000  0.00  0.00           C+0
HETATM  166  C   UNK     0      74.813 -12.532   0.000  0.00  0.00           C+0
HETATM  167  C   UNK     0      73.535 -13.391   0.000  0.00  0.00           C+0
HETATM  168  C   UNK     0      77.371 -10.815   0.000  0.00  0.00           C+0
HETATM  169  C   UNK     0      54.907 -14.654   0.000  0.00  0.00           C+0
HETATM  170  C   UNK     0      53.524 -13.976   0.000  0.00  0.00           C+0
HETATM  171  C   UNK     0      52.245 -14.835   0.000  0.00  0.00           C+0
HETATM  172  C   UNK     0      56.081 -12.259   0.000  0.00  0.00           C+0
CONECT    1    8                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5   12                                                  
CONECT    4    2    6    8                                                  
CONECT    5    3    7   11                                                  
CONECT    6    4    7    9                                                  
CONECT    7    5    6   10                                                  
CONECT    8    4    1                                                       
CONECT    9    6                                                            
CONECT   10    7                                                            
CONECT   11    5                                                            
CONECT   12    3   19                                                       
CONECT   13   14   15                                                       
CONECT   14   13   16   23                                                  
CONECT   15   13   17   19                                                  
CONECT   16   14   18   22                                                  
CONECT   17   15   18   20                                                  
CONECT   18   16   17   21                                                  
CONECT   19   15   12                                                       
CONECT   20   17                                                            
CONECT   21   18   25                                                       
CONECT   22   16                                                            
CONECT   23   14   65                                                       
CONECT   24   25   26                                                       
CONECT   25   24   27   21                                                  
CONECT   26   24   28   30                                                  
CONECT   27   25   29   34                                                  
CONECT   28   26   29   32                                                  
CONECT   29   27   28   33                                                  
CONECT   30   26   31                                                       
CONECT   31   30                                                            
CONECT   32   28                                                            
CONECT   33   29                                                            
CONECT   34   27   36                                                       
CONECT   35   36   37                                                       
CONECT   36   35   38   34                                                  
CONECT   37   35   39   41                                                  
CONECT   38   36   40   45                                                  
CONECT   39   37   40   43                                                  
CONECT   40   38   39   44                                                  
CONECT   41   37   42                                                       
CONECT   42   41                                                            
CONECT   43   39                                                            
CONECT   44   40                                                            
CONECT   45   38   47                                                       
CONECT   46   47   48                                                       
CONECT   47   46   49   45                                                  
CONECT   48   46   50   52                                                  
CONECT   49   47   51   56                                                  
CONECT   50   48   51   54                                                  
CONECT   51   49   50   55                                                  
CONECT   52   48   53                                                       
CONECT   53   52                                                            
CONECT   54   50                                                            
CONECT   55   51                                                            
CONECT   56   49                                                            
CONECT   57   58  101                                                       
CONECT   58   57   59  171                                                  
CONECT   59   58                                                            
CONECT   60   61   62   66                                                  
CONECT   61   60   63   76                                                  
CONECT   62   60   64                                                       
CONECT   63   61   65   75                                                  
CONECT   64   62   65   73                                                  
CONECT   65   63   64   23                                                  
CONECT   66   60   72                                                       
CONECT   67   68   69   79                                                  
CONECT   68   67   70   78                                                  
CONECT   69   67   71                                                       
CONECT   70   68   72   77                                                  
CONECT   71   69   72   80                                                  
CONECT   72   70   71   66                                                  
CONECT   73   64   74                                                       
CONECT   74   73                                                            
CONECT   75   63                                                            
CONECT   76   61   82                                                       
CONECT   77   70                                                            
CONECT   78   68   85                                                       
CONECT   79   67   88                                                       
CONECT   80   71   81                                                       
CONECT   81   80                                                            
CONECT   82   76   83   84                                                  
CONECT   83   82                                                            
CONECT   84   82                                                            
CONECT   85   78   86   87                                                  
CONECT   86   85                                                            
CONECT   87   85                                                            
CONECT   88   89   90   91   79                                             
CONECT   89   88                                                            
CONECT   90   88                                                            
CONECT   91   88   92                                                       
CONECT   92   93   94   95   91                                             
CONECT   93   92                                                            
CONECT   94   92                                                            
CONECT   95   92   96                                                       
CONECT   96   95   97                                                       
CONECT   97   96   98                                                       
CONECT   98   97   99  100                                                  
CONECT   99   98                                                            
CONECT  100   98  101                                                       
CONECT  101  100   57                                                       
CONECT  102  103  106  111                                                  
CONECT  103  102  104                                                       
CONECT  104  103  105                                                       
CONECT  105  104  107                                                       
CONECT  106  102                                                            
CONECT  107  105  114  117                                                  
CONECT  108  109  112  113                                                  
CONECT  109  108  110                                                       
CONECT  110  109  111                                                       
CONECT  111  110  102                                                       
CONECT  112  108                                                            
CONECT  113  108                                                            
CONECT  114  107  115                                                       
CONECT  115  114  116                                                       
CONECT  116  115  118                                                       
CONECT  117  107                                                            
CONECT  118  116  135  138                                                  
CONECT  119  120  123  128                                                  
CONECT  120  119  121                                                       
CONECT  121  120  122                                                       
CONECT  122  121  124                                                       
CONECT  123  119                                                            
CONECT  124  122  139  142                                                  
CONECT  125  126  129  133                                                  
CONECT  126  125  127                                                       
CONECT  127  126  128                                                       
CONECT  128  127  119                                                       
CONECT  129  125                                                            
CONECT  130  131  134  137                                                  
CONECT  131  130  132                                                       
CONECT  132  131  133                                                       
CONECT  133  132  125                                                       
CONECT  134  130                                                            
CONECT  135  118  136                                                       
CONECT  136  135  137                                                       
CONECT  137  136  130                                                       
CONECT  138  118                                                            
CONECT  139  124  140                                                       
CONECT  140  139  141                                                       
CONECT  141  140  143                                                       
CONECT  142  124                                                            
CONECT  143  141  144  147                                                  
CONECT  144  143  145                                                       
CONECT  145  144  146                                                       
CONECT  146  145  148                                                       
CONECT  147  143                                                            
CONECT  148  146  165  168                                                  
CONECT  149  150  153  158                                                  
CONECT  150  149  151                                                       
CONECT  151  150  152                                                       
CONECT  152  151  154                                                       
CONECT  153  149                                                            
CONECT  154  152  169  172                                                  
CONECT  155  156  159  163                                                  
CONECT  156  155  157                                                       
CONECT  157  156  158                                                       
CONECT  158  157  149                                                       
CONECT  159  155                                                            
CONECT  160  161  164  167                                                  
CONECT  161  160  162                                                       
CONECT  162  161  163                                                       
CONECT  163  162  155                                                       
CONECT  164  160                                                            
CONECT  165  148  166                                                       
CONECT  166  165  167                                                       
CONECT  167  166  160                                                       
CONECT  168  148                                                            
CONECT  169  154  170                                                       
CONECT  170  169  171                                                       
CONECT  171  170   58                                                       
CONECT  172  154                                                            
MASTER        0    0    0    0    0    0    0    0  172    0  356    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₂₆H₂₁₀N₂O₄₂P₂

Average Mass

2486.9513 Da

Monoisotopic Mass

2485.38334 Da

IUPAC Name

{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3S,4S,5R,6R)-4-{[(2R,3S,4S,5S,6R)-3-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}[({[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaen-1-yl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid

Traditional Name

[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3S,4S,5R,6R)-4-{[(2R,3S,4S,5S,6R)-3-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy({[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaen-1-yl]oxy(hydroxy)phosphoryl}oxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)OP(=O)(O)OP(=O)(O)OCCC(C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/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]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C126H210N2O42P2/c1-74(2)35-20-36-75(3)37-21-38-76(4)39-22-40-77(5)41-23-42-78(6)43-24-44-79(7)45-25-46-80(8)47-26-48-81(9)49-27-50-82(10)51-28-52-83(11)53-29-54-84(12)55-30-56-85(13)57-31-58-86(14)59-32-60-87(15)61-33-62-88(16)63-34-64-89(17)65-66-156-171(151,152)170-172(153,154)169-121-100(128-91(19)136)107(143)115(97(72-134)162-121)164-120-99(127-90(18)135)106(142)116(96(71-133)161-120)165-124-114(150)117(105(141)98(163-124)73-155-122-112(148)108(144)101(137)92(67-129)157-122)166-125-119(111(147)104(140)94(69-131)159-125)168-126-118(110(146)103(139)95(70-132)160-126)167-123-113(149)109(145)102(138)93(68-130)158-123/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,89,92-126,129-134,137-150H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-73H2,1-19H3,(H,127,135)(H,128,136)(H,151,152)(H,153,154)/b75-37+,76-39+,77-41+,78-43+,79-45+,80-47+,81-49+,82-51+,83-53+,84-55+,85-57+,86-59+,87-61+,88-63+/t89?,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108+,109+,110+,111+,112+,113+,114+,115-,116-,117+,118+,119+,120+,121+,122+,123-,124+,125-,126-/m1/s1

InChI Key

WMSWZXXUBKPOOZ-CPZBINJNSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

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

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polyprenyl phospho carbohydrates. These are polyprenyl phosphates with a carbohydrate moiety attached to it.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyprenols

Direct Parent

Polyprenyl phospho carbohydrates

Alternative Parents

Substituents

Polyprenyl phospho oligosaccharide
Polyterpenoid
Polyprenyl phospho carbohydrate
Dolichyl diphosphate
Oligosaccharide phosphate
Polyprenyl monophosphate
Oligosaccharide
Polyprenyl phosphate skeleton
N-acyl-alpha-hexosamine
Glycosyl compound
O-glycosyl compound
Organic pyrophosphate
Monoalkyl phosphate
Organic phosphoric acid derivative
Alkyl phosphate
Oxane
Phosphoric acid ester
Acetamide
Secondary alcohol
Secondary carboxylic acid amide
Carboxamide group
Polyol
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Acetal
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.43	ALOGPS
logP	12.21	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	1.74	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	39	ChemAxon
Hydrogen Donor Count	24	ChemAxon
Polar Surface Area	685.08 Å²	ChemAxon
Rotatable Bond Count	74	ChemAxon
Refractivity	654.3 m³·mol⁻¹	ChemAxon
Polarizability	278.66 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0012121

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB028785

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481373

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]

Showing NP-Card for (Mannosyl)5-(N-acetylglucosaminyl)2-diphosphodolichol (NP0091929)

MOL for NP0091929 ((Mannosyl)5-(N-acetylglucosaminyl)2-diphosphodolichol)

3D MOL for NP0091929 ((Mannosyl)5-(N-acetylglucosaminyl)2-diphosphodolichol)

3D SDF for NP0091929 ((Mannosyl)5-(N-acetylglucosaminyl)2-diphosphodolichol)

3D-SDF for NP0091929 ((Mannosyl)5-(N-acetylglucosaminyl)2-diphosphodolichol)

PDB for NP0091929 ((Mannosyl)5-(N-acetylglucosaminyl)2-diphosphodolichol)

3D PDB for NP0091929 ((Mannosyl)5-(N-acetylglucosaminyl)2-diphosphodolichol)

SMILES for NP0091929 ((Mannosyl)5-(N-acetylglucosaminyl)2-diphosphodolichol)

INCHI for NP0091929 ((Mannosyl)5-(N-acetylglucosaminyl)2-diphosphodolichol)

Structure for NP0091929 ((Mannosyl)5-(N-acetylglucosaminyl)2-diphosphodolichol)

3D Structure for NP0091929 ((Mannosyl)5-(N-acetylglucosaminyl)2-diphosphodolichol)