MiMeDB: Showing metabocard for Beta-1,4-D-Mannosylchitobiosyldiphosphodolichol (MMDBc0032943)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:28:18 UTC

Update Date

2024-04-30 19:55:31 UTC

Metabolite ID

MMDBc0032943

Metabolite Identification

Common Name

Beta-1,4-D-Mannosylchitobiosyldiphosphodolichol

Description

Beta-1,4-D-Mannosylchitobiosyldiphosphodolichol is a lipid-linked oligosaccharide. It is part of the N-glycan biosynthesis pathway. Beta-1,4-D-Mannosylchitobiosyldiphosphodolichol is formed by chitobiosyldiphosphodolichol beta-mannosyltransferase (EC 2.4.1.142) via the reaction: GDP-mannose + chitobiosyldiphosphodolichol = GDP + beta-(1->4)-D-mannosylchitobiosyldiphosphodolichol. It is also a reactant or product of glycolipid 3-alpha-mannosyltransferase or mannosyltransferase II. This enzyme transfers an alpha-D-mannosyl residue from GDP-mannose to a lipid-linked (dolichol) oligosaccharide, forming an alpha-(1->3)-D-mannosyl-D-mannose linkage.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652311192105282D          

155157  0  0  1  0            999 V2000
   -8.5737    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7745    2.3872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5150    2.3872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283    4.8395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7322    4.8395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5572    3.4105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    8.1395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    5.4730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    6.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.6164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7732    5.4503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    5.4503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2281    7.3372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4876    7.3372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9890    4.7791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    4.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3692    5.5760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6571    7.3372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166    7.3372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4981    5.5289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283    7.3145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0166    4.6487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9599    4.7300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2056    5.6443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5150    7.3372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7745    7.3372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3308    5.5106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862    7.3145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    4.6416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8250    4.7361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0619    5.6487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3729    7.3372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6323    7.3372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1869    5.5094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4315    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8440    7.3145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1460    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3210    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8605    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3059    7.3145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8289    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652311192105282D          

155157  0  0  1  0            999 V2000
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 60 62  1  0  0  0  0
 60 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 63 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 68 71  1  0  0  0  0
 66 72  1  0  0  0  0
 72 73  1  0  0  0  0
 72 74  1  0  0  0  0
 72 75  1  0  0  0  0
 75 76  1  0  0  0  0
 75 77  1  0  0  0  0
 75 78  1  0  0  0  0
 78 79  1  4  0  0  0
 78 80  2  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 81 83  1  0  0  0  0
 81 84  1  0  0  0  0
 80 85  1  0  0  0  0
 85 86  1  0  0  0  0
 85 87  1  0  0  0  0
 85 88  1  0  0  0  0
 88 89  1  0  0  0  0
 88 90  1  0  0  0  0
 88 91  1  0  0  0  0
 91 92  1  4  0  0  0
 91 93  2  0  0  0  0
 93 94  1  0  0  0  0
 94 95  1  0  0  0  0
 94 96  1  0  0  0  0
 94 97  1  0  0  0  0
 93 98  1  0  0  0  0
 98 99  1  0  0  0  0
 98100  1  0  0  0  0
 98101  1  0  0  0  0
101102  1  0  0  0  0
101103  1  0  0  0  0
101104  1  0  0  0  0
104105  1  4  0  0  0
104106  2  0  0  0  0
106107  1  0  0  0  0
107108  1  0  0  0  0
107109  1  0  0  0  0
107110  1  0  0  0  0
106111  1  0  0  0  0
111112  1  0  0  0  0
111113  1  0  0  0  0
111114  1  0  0  0  0
114115  1  0  0  0  0
114116  1  0  0  0  0
114117  1  0  0  0  0
117118  1  0  0  0  0
117119  2  0  0  0  0
119120  1  0  0  0  0
120121  1  0  0  0  0
120122  1  0  0  0  0
120123  1  0  0  0  0
119124  1  0  0  0  0
124125  1  0  0  0  0
124126  1  0  0  0  0
124127  1  0  0  0  0
 47128  1  0  0  0  0
128129  1  0  0  0  0
 31129  1  0  0  0  0
129130  1  1  0  0  0
129131  1  1  0  0  0
131132  1  0  0  0  0
131133  1  0  0  0  0
131134  1  0  0  0  0
134135  1  0  0  0  0
 28136  1  0  0  0  0
136137  1  0  0  0  0
 12137  1  0  0  0  0
137138  1  1  0  0  0
137139  1  1  0  0  0
139140  1  0  0  0  0
139141  1  0  0  0  0
139142  1  0  0  0  0
142143  1  0  0  0  0
  9144  1  0  0  0  0
144145  1  6  0  0  0
144146  1  1  0  0  0
146147  1  0  0  0  0
144148  1  0  0  0  0
148149  1  6  0  0  0
148150  1  1  0  0  0
150151  1  0  0  0  0
148152  1  0  0  0  0
  6152  1  0  0  0  0
152153  1  1  0  0  0
152154  1  1  0  0  0
154155  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032943

> <DATABASE_NAME>
MIME

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)C([H])([H])[H])[C@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)C([H])([H])[H])[C@@]([H])(OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])O[C@]3([H])C([H])([H])O[H])O[C@]2([H])C([H])([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

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

> <INCHI_KEY>
CMBCFQGXXHOGEH-AOTUEMALSA-N

> <FORMULA>
C47H82N2O22P2

> <MOLECULAR_WEIGHT>
1089.113

> <EXACT_MASS>
1088.483446284

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
155

> <JCHEM_AVERAGE_POLARIZABILITY>
111.04790936650757

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
1.0320905266666662

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.191781737083468

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7444953207900582

> <JCHEM_PKA_STRONGEST_BASIC>
-3.52536536954484

> <JCHEM_POLAR_SURFACE_AREA>
368.4799999999999

> <JCHEM_REFRACTIVITY>
262.8133000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-NOV-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-NOV-21         0                                  
HETATM    1  H   UNK     0     -16.004   3.080   0.000  0.00  0.00           H+0
HETATM    2  O   UNK     0     -14.670   2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -13.337   3.080   0.000  0.00  0.00           C+0
HETATM    4  H   UNK     0     -12.646   4.456   0.000  0.00  0.00           H+0
HETATM    5  H   UNK     0     -14.028   4.456   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0     -13.337   1.540   0.000  0.00  0.00           H+0
HETATM    8  O   UNK     0     -10.669   3.080   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0      -8.002   1.540   0.000  0.00  0.00           H+0
HETATM   11  O   UNK     0      -8.002   3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0      -6.668   3.850   0.000  0.00  0.00           H+0
HETATM   14  C   UNK     0      -9.336   5.390   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0      -9.336   3.850   0.000  0.00  0.00           H+0
HETATM   16  O   UNK     0     -10.669   4.620   0.000  0.00  0.00           O+0
HETATM   17  H   UNK     0     -12.003   3.850   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0      -9.336   8.470   0.000  0.00  0.00           H+0
HETATM   20  N   UNK     0     -10.669   7.700   0.000  0.00  0.00           N+0
HETATM   21  H   UNK     0     -11.439   9.034   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -12.003   5.390   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -13.337   7.700   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0     -12.567   9.034   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0     -14.670   8.470   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0     -14.107   6.366   0.000  0.00  0.00           H+0
HETATM   28  C   UNK     0      -8.002   7.700   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0      -6.668   8.470   0.000  0.00  0.00           H+0
HETATM   30  O   UNK     0      -8.002   9.240   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.668  10.010   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0      -8.002  10.780   0.000  0.00  0.00           H+0
HETATM   33  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0      -6.668  13.090   0.000  0.00  0.00           H+0
HETATM   35  O   UNK     0      -8.002  12.320   0.000  0.00  0.00           O+0
HETATM   36  H   UNK     0      -9.542  12.320   0.000  0.00  0.00           H+0
HETATM   37  C   UNK     0      -5.335  12.320   0.000  0.00  0.00           C+0
HETATM   38  H   UNK     0      -4.001  13.090   0.000  0.00  0.00           H+0
HETATM   39  N   UNK     0      -5.335  13.860   0.000  0.00  0.00           N+0
HETATM   40  H   UNK     0      -4.565  15.194   0.000  0.00  0.00           H+0
HETATM   41  C   UNK     0      -6.668  14.630   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -6.668  16.170   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM   44  H   UNK     0      -8.002  15.400   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      -9.336  14.630   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      -9.336  13.090   0.000  0.00  0.00           H+0
HETATM   47  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   48  H   UNK     0      -2.667  10.780   0.000  0.00  0.00           H+0
HETATM   49  O   UNK     0      -2.667  12.320   0.000  0.00  0.00           O+0
HETATM   50  P   UNK     0      -1.334  11.550   0.000  0.00  0.00           P+0
HETATM   51  O   UNK     0      -2.104  10.216   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -0.564  12.884   0.000  0.00  0.00           O+0
HETATM   53  H   UNK     0      -1.334  14.217   0.000  0.00  0.00           H+0
HETATM   54  O   UNK     0       0.000  10.780   0.000  0.00  0.00           O+0
HETATM   55  P   UNK     0       1.334  11.550   0.000  0.00  0.00           P+0
HETATM   56  O   UNK     0       2.104  10.216   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       0.564  12.884   0.000  0.00  0.00           O+0
HETATM   58  H   UNK     0       1.334  14.217   0.000  0.00  0.00           H+0
HETATM   59  O   UNK     0       2.667  12.320   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   61  H   UNK     0       3.310  10.174   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.692  10.174   0.000  0.00  0.00           H+0
HETATM   63  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM   64  H   UNK     0       6.026  13.696   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.644  13.696   0.000  0.00  0.00           H+0
HETATM   66  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   67  H   UNK     0       5.335  10.780   0.000  0.00  0.00           H+0
HETATM   68  C   UNK     0       6.668  10.010   0.000  0.00  0.00           C+0
HETATM   69  H   UNK     0       5.579   8.921   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.438   8.676   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0       8.156  10.409   0.000  0.00  0.00           H+0
HETATM   72  C   UNK     0       8.002  12.320   0.000  0.00  0.00           C+0
HETATM   73  H   UNK     0       8.693  13.696   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.311  13.696   0.000  0.00  0.00           H+0
HETATM   75  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   76  H   UNK     0      10.263  10.321   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0       9.336  13.090   0.000  0.00  0.00           H+0
HETATM   78  C   UNK     0      10.669  12.320   0.000  0.00  0.00           C+0
HETATM   79  H   UNK     0      11.439  13.654   0.000  0.00  0.00           H+0
HETATM   80  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      12.003  10.010   0.000  0.00  0.00           C+0
HETATM   82  H   UNK     0      11.231   8.678   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0      12.992   8.829   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0      13.451  10.536   0.000  0.00  0.00           H+0
HETATM   85  C   UNK     0      13.337  12.320   0.000  0.00  0.00           C+0
HETATM   86  H   UNK     0      14.028  13.696   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0      12.646  13.696   0.000  0.00  0.00           H+0
HETATM   88  C   UNK     0      14.670  11.550   0.000  0.00  0.00           C+0
HETATM   89  H   UNK     0      15.551  10.286   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0      14.670  13.090   0.000  0.00  0.00           H+0
HETATM   91  C   UNK     0      16.004  12.320   0.000  0.00  0.00           C+0
HETATM   92  H   UNK     0      16.774  13.654   0.000  0.00  0.00           H+0
HETATM   93  C   UNK     0      17.338  11.550   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      17.338  10.010   0.000  0.00  0.00           C+0
HETATM   95  H   UNK     0      16.589   8.664   0.000  0.00  0.00           H+0
HETATM   96  H   UNK     0      18.340   8.841   0.000  0.00  0.00           H+0
HETATM   97  H   UNK     0      18.782  10.544   0.000  0.00  0.00           H+0
HETATM   98  C   UNK     0      18.672  12.320   0.000  0.00  0.00           C+0
HETATM   99  H   UNK     0      19.363  13.696   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0      17.980  13.696   0.000  0.00  0.00           H+0
HETATM  101  C   UNK     0      20.005  11.550   0.000  0.00  0.00           C+0
HETATM  102  H   UNK     0      20.882  10.284   0.000  0.00  0.00           H+0
HETATM  103  H   UNK     0      20.005  13.090   0.000  0.00  0.00           H+0
HETATM  104  C   UNK     0      21.339  12.320   0.000  0.00  0.00           C+0
HETATM  105  H   UNK     0      22.109  13.654   0.000  0.00  0.00           H+0
HETATM  106  C   UNK     0      22.673  11.550   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0      22.673  10.010   0.000  0.00  0.00           C+0
HETATM  108  H   UNK     0      21.133  10.010   0.000  0.00  0.00           H+0
HETATM  109  H   UNK     0      22.673   8.470   0.000  0.00  0.00           H+0
HETATM  110  H   UNK     0      24.213  10.010   0.000  0.00  0.00           H+0
HETATM  111  C   UNK     0      24.006  12.320   0.000  0.00  0.00           C+0
HETATM  112  H   UNK     0      24.697  13.696   0.000  0.00  0.00           H+0
HETATM  113  H   UNK     0      23.315  13.696   0.000  0.00  0.00           H+0
HETATM  114  C   UNK     0      25.340  11.550   0.000  0.00  0.00           C+0
HETATM  115  H   UNK     0      24.649  10.174   0.000  0.00  0.00           H+0
HETATM  116  H   UNK     0      26.031  10.174   0.000  0.00  0.00           H+0
HETATM  117  C   UNK     0      26.674  12.320   0.000  0.00  0.00           C+0
HETATM  118  H   UNK     0      26.674  13.860   0.000  0.00  0.00           H+0
HETATM  119  C   UNK     0      28.007  11.550   0.000  0.00  0.00           C+0
HETATM  120  C   UNK     0      29.341  12.320   0.000  0.00  0.00           C+0
HETATM  121  H   UNK     0      30.111  10.986   0.000  0.00  0.00           H+0
HETATM  122  H   UNK     0      30.675  13.090   0.000  0.00  0.00           H+0
HETATM  123  H   UNK     0      28.571  13.654   0.000  0.00  0.00           H+0
HETATM  124  C   UNK     0      28.007  10.010   0.000  0.00  0.00           C+0
HETATM  125  H   UNK     0      26.467  10.010   0.000  0.00  0.00           H+0
HETATM  126  H   UNK     0      28.007   8.470   0.000  0.00  0.00           H+0
HETATM  127  H   UNK     0      29.547  10.010   0.000  0.00  0.00           H+0
HETATM  128  O   UNK     0      -4.001  10.010   0.000  0.00  0.00           O+0
HETATM  129  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM  130  H   UNK     0      -5.335  10.780   0.000  0.00  0.00           H+0
HETATM  131  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM  132  H   UNK     0      -4.001   8.470   0.000  0.00  0.00           H+0
HETATM  133  H   UNK     0      -5.335   6.160   0.000  0.00  0.00           H+0
HETATM  134  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM  135  H   UNK     0      -2.667   6.160   0.000  0.00  0.00           H+0
HETATM  136  O   UNK     0      -6.668   6.930   0.000  0.00  0.00           O+0
HETATM  137  C   UNK     0      -6.668   5.390   0.000  0.00  0.00           C+0
HETATM  138  H   UNK     0      -8.002   6.160   0.000  0.00  0.00           H+0
HETATM  139  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM  140  H   UNK     0      -3.888   4.093   0.000  0.00  0.00           H+0
HETATM  141  H   UNK     0      -3.888   5.147   0.000  0.00  0.00           H+0
HETATM  142  O   UNK     0      -5.335   3.080   0.000  0.00  0.00           O+0
HETATM  143  H   UNK     0      -5.268   1.541   0.000  0.00  0.00           H+0
HETATM  144  C   UNK     0      -9.336   0.770   0.000  0.00  0.00           C+0
HETATM  145  H   UNK     0      -9.336  -0.770   0.000  0.00  0.00           H+0
HETATM  146  O   UNK     0      -8.002  -0.000   0.000  0.00  0.00           O+0
HETATM  147  H   UNK     0      -6.668  -0.770   0.000  0.00  0.00           H+0
HETATM  148  C   UNK     0     -10.669  -0.000   0.000  0.00  0.00           C+0
HETATM  149  H   UNK     0     -12.003  -0.770   0.000  0.00  0.00           H+0
HETATM  150  O   UNK     0     -10.669  -1.540   0.000  0.00  0.00           O+0
HETATM  151  H   UNK     0     -10.669  -3.080   0.000  0.00  0.00           H+0
HETATM  152  C   UNK     0     -12.003   0.770   0.000  0.00  0.00           C+0
HETATM  153  H   UNK     0     -10.669   1.540   0.000  0.00  0.00           H+0
HETATM  154  O   UNK     0     -13.337  -0.000   0.000  0.00  0.00           O+0
HETATM  155  H   UNK     0     -14.670  -0.770   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7    8  152                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11  144                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14  137                                             
CONECT   13   12                                                            
CONECT   14   12   15   16   18                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16                                                            
CONECT   18   14   19   20   28                                             
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   18   29   30  136                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33  129                                             
CONECT   32   31                                                            
CONECT   33   31   34   35   37                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35                                                            
CONECT   37   33   38   39   47                                             
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43                                                            
CONECT   47   37   48   49  128                                             
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   52   54                                             
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52                                                            
CONECT   54   50   55                                                       
CONECT   55   54   56   57   59                                             
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57                                                            
CONECT   59   55   60                                                       
CONECT   60   59   61   62   63                                             
CONECT   61   60                                                            
CONECT   62   60                                                            
CONECT   63   60   64   65   66                                             
CONECT   64   63                                                            
CONECT   65   63                                                            
CONECT   66   63   67   68   72                                             
CONECT   67   66                                                            
CONECT   68   66   69   70   71                                             
CONECT   69   68                                                            
CONECT   70   68                                                            
CONECT   71   68                                                            
CONECT   72   66   73   74   75                                             
CONECT   73   72                                                            
CONECT   74   72                                                            
CONECT   75   72   76   77   78                                             
CONECT   76   75                                                            
CONECT   77   75                                                            
CONECT   78   75   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78   81   85                                                  
CONECT   81   80   82   83   84                                             
CONECT   82   81                                                            
CONECT   83   81                                                            
CONECT   84   81                                                            
CONECT   85   80   86   87   88                                             
CONECT   86   85                                                            
CONECT   87   85                                                            
CONECT   88   85   89   90   91                                             
CONECT   89   88                                                            
CONECT   90   88                                                            
CONECT   91   88   92   93                                                  
CONECT   92   91                                                            
CONECT   93   91   94   98                                                  
CONECT   94   93   95   96   97                                             
CONECT   95   94                                                            
CONECT   96   94                                                            
CONECT   97   94                                                            
CONECT   98   93   99  100  101                                             
CONECT   99   98                                                            
CONECT  100   98                                                            
CONECT  101   98  102  103  104                                             
CONECT  102  101                                                            
CONECT  103  101                                                            
CONECT  104  101  105  106                                                  
CONECT  105  104                                                            
CONECT  106  104  107  111                                                  
CONECT  107  106  108  109  110                                             
CONECT  108  107                                                            
CONECT  109  107                                                            
CONECT  110  107                                                            
CONECT  111  106  112  113  114                                             
CONECT  112  111                                                            
CONECT  113  111                                                            
CONECT  114  111  115  116  117                                             
CONECT  115  114                                                            
CONECT  116  114                                                            
CONECT  117  114  118  119                                                  
CONECT  118  117                                                            
CONECT  119  117  120  124                                                  
CONECT  120  119  121  122  123                                             
CONECT  121  120                                                            
CONECT  122  120                                                            
CONECT  123  120                                                            
CONECT  124  119  125  126  127                                             
CONECT  125  124                                                            
CONECT  126  124                                                            
CONECT  127  124                                                            
CONECT  128   47  129                                                       
CONECT  129  128   31  130  131                                             
CONECT  130  129                                                            
CONECT  131  129  132  133  134                                             
CONECT  132  131                                                            
CONECT  133  131                                                            
CONECT  134  131  135                                                       
CONECT  135  134                                                            
CONECT  136   28  137                                                       
CONECT  137  136   12  138  139                                             
CONECT  138  137                                                            
CONECT  139  137  140  141  142                                             
CONECT  140  139                                                            
CONECT  141  139                                                            
CONECT  142  139  143                                                       
CONECT  143  142                                                            
CONECT  144    9  145  146  148                                             
CONECT  145  144                                                            
CONECT  146  144  147                                                       
CONECT  147  146                                                            
CONECT  148  144  149  150  152                                             
CONECT  149  148                                                            
CONECT  150  148  151                                                       
CONECT  151  150                                                            
CONECT  152  148    6  153  154                                             
CONECT  153  152                                                            
CONECT  154  152  155                                                       
CONECT  155  154                                                            
MASTER        0    0    0    0    0    0    0    0  155    0  314    0
END

Synonyms

Value	Source
N-[(2S,3R,4R,5S,6R)-4-Hydroxy-2-{[(2R,3S,4R,5R,6R)-4-hydroxy-6-{[hydroxy({hydroxy[(3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraen-1-yl)oxy]phosphoryl}oxy)phosphoryl]oxy}-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]ethanimidate	Generator

Molecular Formula

C₄₇H₈₂N₂O₂₂P₂

Average Mass

1089.113

Monoisotopic Mass

1088.483446284

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)C([H])([H])[H])[C@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)C([H])([H])[H])[C@@]([H])(OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])O[C@]3([H])C([H])([H])O[H])O[C@]2([H])C([H])([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

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

InChI Key

CMBCFQGXXHOGEH-AOTUEMALSA-N

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.16 g/L	ALOGPS
logP	1.84	ALOGPS
logP	1.03	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	1.74	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	368.48 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	262.81 m³·mol⁻¹	ChemAxon
Polarizability	111.05 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0000380	N,N'-diacetylchitobiosyldiphosphodolichol	Guanosine diphosphate	ALG1, chitobiosyldiphosphodolichol beta-mannosyltransferase	VMH	30371894
MMDBr0000381	N,N-Diacetylchitobiosyldiphosphodolichol, Human Uterine Homolog	Guanosine diphosphate	ALG1, chitobiosyldiphosphodolichol beta-mannosyltransferase	VMH	30371894
MMDBr0001253	Guanosine diphosphate mannose	Guanosine diphosphate	ALG2, alpha-1,3/1,6-mannosyltransferase	VMH	30371894
MMDBr0001254	Guanosine diphosphate mannose	Guanosine diphosphate	ALG2, alpha-1,3/1,6-mannosyltransferase	VMH	30371894

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

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

162822114

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [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. doi: 10.1194/jlr.R600022-JLR200. 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. doi: 10.1194/jlr.R700005-JLR200. 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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Beta-1,4-D-Mannosylchitobiosyldiphosphodolichol (MMDBc0032943)

MOL for #<Metabolite:0x00007f46e0ac4eb8>

3D MOL for #<Metabolite:0x00007f46e0ac4eb8>

3D SDF for #<Metabolite:0x00007f46e0ac4eb8>

3D-SDF for #<Metabolite:0x00007f46e0ac4eb8>

PDB for #<Metabolite:0x00007f46e0ac4eb8>

3D PDB for #<Metabolite:0x00007f46e0ac4eb8>

SMILES for #<Metabolite:0x00007f46e0ac4eb8>

INCHI for #<Metabolite:0x00007f46e0ac4eb8>

Structure for #<Metabolite:0x00007f46e0ac4eb8>

3D Structure for #<Metabolite:0x00007f46e0ac4eb8>