Showing metabocard for alpha-D-rhamnosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-di-trans,octa-cis-undecaprenol (MMDBc0055712)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2022-06-17 20:03:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-08-12 20:09:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0055712 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | alpha-D-rhamnosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-di-trans,octa-cis-undecaprenol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CHEBI:167141 belongs to the class of organic compounds known as polyprenyl phospho carbohydrates. These are polyprenyl phosphates with a carbohydrate moiety attached to it. Based on a literature review very few articles have been published on CHEBI:167141. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x00007fa4bdb19298>
Mrv1652306172222032D
108109 0 0 1 0 999 V2000
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M CHG 2 72 -1 77 -1
M END
3D SDF for #<Metabolite:0x00007fa4bdb19298>
Mrv1652306172222032D
108109 0 0 1 0 999 V2000
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87 77 1 0 0 0 0
87 78 2 0 0 0 0
87 81 1 0 0 0 0
87 86 1 0 0 0 0
88 79 1 0 0 0 0
88 80 2 0 0 0 0
88 85 1 0 0 0 0
88 86 1 0 0 0 0
89 27 1 0 0 0 0
90 29 1 0 0 0 0
91 31 1 0 0 0 0
92 33 1 0 0 0 0
93 35 1 0 0 0 0
94 37 1 0 0 0 0
95 39 1 0 0 0 0
96 41 1 0 0 0 0
97 43 1 0 0 0 0
98 45 1 0 0 0 0
59 99 1 6 0 0 0
61100 1 6 0 0 0
62101 1 1 0 0 0
63102 1 1 0 0 0
64103 1 1 0 0 0
65104 1 6 0 0 0
66105 1 6 0 0 0
67106 1 6 0 0 0
68107 1 1 0 0 0
69108 1 1 0 0 0
M CHG 2 72 -1 77 -1
M END
> <DATABASE_ID>
MMDBc0055712
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])COP([O-])(=O)OP(O)(=O)O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@@]2([H])O[C@]([H])(C)[C@@]([H])(O)[C@]([H])(O)[C@]2([H])O)[C@@]1([H])N=C(C)[O-])=C(\C)CCC=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C69H115NO16P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-81-87(77,78)86-88(79,80)85-68-62(70-60(14)72)67(64(74)61(47-71)83-68)84-69-66(76)65(75)63(73)59(13)82-69/h25,27,29,31,33,35,37,39,41,43,45,59,61-69,71,73-76H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,70,72)(H,77,78)(H,79,80)/p-2/b49-27+,50-29+,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-/t59-,61-,62-,63-,64-,65+,66+,67-,68-,69-/m1/s1
> <INCHI_KEY>
ORYXFVQODWYDMG-MZAXECTBSA-L
> <FORMULA>
C69H113NO16P2
> <MOLECULAR_WEIGHT>
1274.603
> <EXACT_MASS>
1273.754557718
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
201
> <JCHEM_AVERAGE_POLARIZABILITY>
140.15474823770978
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
-2
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(2R,3R,4R,5S,6R)-5-hydroxy-2-{[hydroxy({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl phosphono]oxy})phosphoryl]oxy}-6-(hydroxymethyl)-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]ethanecarboximidate
> <JCHEM_LOGP>
14.66608908833333
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.168831340346271
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7302346293928808
> <JCHEM_PKA_STRONGEST_BASIC>
-3.61218260484305
> <JCHEM_POLAR_SURFACE_AREA>
269.38
> <JCHEM_REFRACTIVITY>
371.2168999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3R,4R,5S,6R)-5-hydroxy-2-{[hydroxy([(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl phosphono]oxy)phosphoryl]oxy}-6-(hydroxymethyl)-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]ethanecarboximidate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for #<Metabolite:0x00007fa4bdb19298>HEADER PROTEIN 17-JUN-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 17-JUN-22 0 HETATM 1 C UNK 0 52.013 -25.410 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 50.680 -27.720 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 45.345 -27.720 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 38.677 -25.410 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 41.344 -30.030 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 36.009 -34.650 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 34.676 -27.720 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 28.007 -30.030 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 26.674 -23.100 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 20.005 -25.410 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 18.672 -18.480 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 12.003 -20.790 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 6.668 -2.310 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 2.667 -12.320 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 48.012 -26.180 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 42.678 -26.180 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 38.677 -28.490 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 38.677 -33.110 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 34.676 -30.800 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 30.675 -28.490 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 26.674 -26.180 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 22.673 -23.870 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 18.672 -21.560 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 14.670 -19.250 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 49.346 -25.410 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 46.679 -25.410 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 44.011 -25.410 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 41.344 -25.410 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 40.010 -27.720 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 38.677 -30.030 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 40.010 -32.340 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 37.343 -32.340 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 34.676 -32.340 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 33.342 -30.030 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 32.008 -27.720 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 29.341 -27.720 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 26.674 -27.720 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 25.340 -25.410 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 24.006 -23.100 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 21.339 -23.100 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 18.672 -23.100 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 17.338 -20.790 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 16.004 -18.480 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 13.337 -18.480 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 10.669 -18.480 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 10.669 -16.940 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 9.336 -6.930 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 50.680 -26.180 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 45.345 -26.180 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 40.010 -26.180 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 40.010 -30.800 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 36.009 -33.110 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 33.342 -28.490 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 28.007 -28.490 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 25.340 -23.870 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 20.005 -23.870 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 17.338 -19.250 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 12.003 -19.250 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 4.001 -11.550 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 8.002 -7.700 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 5.335 -9.240 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 6.668 -6.930 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 5.335 -7.700 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 6.668 -10.010 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 70 N UNK 0 4.001 -10.010 0.000 0.00 0.00 N+0 HETATM 71 O UNK 0 10.669 -7.700 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 5.335 -12.320 0.000 0.00 0.00 O-1 HETATM 73 O UNK 0 4.001 -0.770 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 6.668 -5.390 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 1.334 -2.310 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 1.334 -5.390 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 10.876 -14.630 0.000 0.00 0.00 O-1 HETATM 78 O UNK 0 7.796 -14.630 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 8.772 -10.986 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 7.232 -13.654 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 9.336 -16.170 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 5.335 -4.620 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 8.002 -9.240 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 4.001 -6.930 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 6.668 -11.550 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 9.336 -13.090 0.000 0.00 0.00 O+0 HETATM 87 P UNK 0 9.336 -14.630 0.000 0.00 0.00 P+0 HETATM 88 P UNK 0 8.002 -12.320 0.000 0.00 0.00 P+0 HETATM 89 H UNK 0 44.011 -23.870 0.000 0.00 0.00 H+0 HETATM 90 H UNK 0 41.344 -28.490 0.000 0.00 0.00 H+0 HETATM 91 H UNK 0 41.344 -33.110 0.000 0.00 0.00 H+0 HETATM 92 H UNK 0 33.342 -33.110 0.000 0.00 0.00 H+0 HETATM 93 H UNK 0 32.008 -26.180 0.000 0.00 0.00 H+0 HETATM 94 H UNK 0 25.340 -28.490 0.000 0.00 0.00 H+0 HETATM 95 H UNK 0 24.006 -21.560 0.000 0.00 0.00 H+0 HETATM 96 H UNK 0 17.338 -23.870 0.000 0.00 0.00 H+0 HETATM 97 H UNK 0 16.004 -16.940 0.000 0.00 0.00 H+0 HETATM 98 H UNK 0 9.336 -19.250 0.000 0.00 0.00 H+0 HETATM 99 H UNK 0 5.335 -1.540 0.000 0.00 0.00 H+0 HETATM 100 H UNK 0 8.002 -6.160 0.000 0.00 0.00 H+0 HETATM 101 H UNK 0 4.001 -8.470 0.000 0.00 0.00 H+0 HETATM 102 H UNK 0 2.667 -1.540 0.000 0.00 0.00 H+0 HETATM 103 H UNK 0 5.335 -6.160 0.000 0.00 0.00 H+0 HETATM 104 H UNK 0 4.001 -3.850 0.000 0.00 0.00 H+0 HETATM 105 H UNK 0 1.334 -3.850 0.000 0.00 0.00 H+0 HETATM 106 H UNK 0 6.668 -8.470 0.000 0.00 0.00 H+0 HETATM 107 H UNK 0 5.335 -10.780 0.000 0.00 0.00 H+0 HETATM 108 H UNK 0 2.667 -6.160 0.000 0.00 0.00 H+0 CONECT 1 48 CONECT 2 48 CONECT 3 49 CONECT 4 50 CONECT 5 51 CONECT 6 52 CONECT 7 53 CONECT 8 54 CONECT 9 55 CONECT 10 56 CONECT 11 57 CONECT 12 58 CONECT 13 59 CONECT 14 60 CONECT 15 25 26 CONECT 16 27 28 CONECT 17 29 30 CONECT 18 31 32 CONECT 19 33 34 CONECT 20 35 36 CONECT 21 37 38 CONECT 22 39 40 CONECT 23 41 42 CONECT 24 43 44 CONECT 25 15 48 CONECT 26 15 49 CONECT 27 16 49 89 CONECT 28 16 50 CONECT 29 17 50 90 CONECT 30 17 51 CONECT 31 18 51 91 CONECT 32 18 52 CONECT 33 19 52 92 CONECT 34 19 53 CONECT 35 20 53 93 CONECT 36 20 54 CONECT 37 21 54 94 CONECT 38 21 55 CONECT 39 22 55 95 CONECT 40 22 56 CONECT 41 23 56 96 CONECT 42 23 57 CONECT 43 24 57 97 CONECT 44 24 58 CONECT 45 46 58 98 CONECT 46 45 81 CONECT 47 61 71 CONECT 48 1 2 25 CONECT 49 3 26 27 CONECT 50 4 28 29 CONECT 51 5 30 31 CONECT 52 6 32 33 CONECT 53 7 34 35 CONECT 54 8 36 37 CONECT 55 9 38 39 CONECT 56 10 40 41 CONECT 57 11 42 43 CONECT 58 12 44 45 CONECT 59 13 63 82 99 CONECT 60 14 70 72 CONECT 61 47 64 83 100 CONECT 62 67 68 70 101 CONECT 63 59 65 73 102 CONECT 64 61 67 74 103 CONECT 65 63 66 75 104 CONECT 66 65 69 76 105 CONECT 67 62 64 84 106 CONECT 68 62 83 85 107 CONECT 69 66 82 84 108 CONECT 70 60 62 CONECT 71 47 CONECT 72 60 CONECT 73 63 CONECT 74 64 CONECT 75 65 CONECT 76 66 CONECT 77 87 CONECT 78 87 CONECT 79 88 CONECT 80 88 CONECT 81 46 87 CONECT 82 59 69 CONECT 83 61 68 CONECT 84 67 69 CONECT 85 68 88 CONECT 86 87 88 CONECT 87 77 78 81 86 CONECT 88 79 80 85 86 CONECT 89 27 CONECT 90 29 CONECT 91 31 CONECT 92 33 CONECT 93 35 CONECT 94 37 CONECT 95 39 CONECT 96 41 CONECT 97 43 CONECT 98 45 CONECT 99 59 CONECT 100 61 CONECT 101 62 CONECT 102 63 CONECT 103 64 CONECT 104 65 CONECT 105 66 CONECT 106 67 CONECT 107 68 CONECT 108 69 MASTER 0 0 0 0 0 0 0 0 108 0 218 0 END SMILES for #<Metabolite:0x00007fa4bdb19298>[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])COP([O-])(=O)OP(O)(=O)O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@@]2([H])O[C@]([H])(C)[C@@]([H])(O)[C@]([H])(O)[C@]2([H])O)[C@@]1([H])N=C(C)[O-])=C(\C)CCC=C(C)C INCHI for #<Metabolite:0x00007fa4bdb19298>InChI=1S/C69H115NO16P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-81-87(77,78)86-88(79,80)85-68-62(70-60(14)72)67(64(74)61(47-71)83-68)84-69-66(76)65(75)63(73)59(13)82-69/h25,27,29,31,33,35,37,39,41,43,45,59,61-69,71,73-76H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,70,72)(H,77,78)(H,79,80)/p-2/b49-27+,50-29+,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-/t59-,61-,62-,63-,64-,65+,66+,67-,68-,69-/m1/s1 3D Structure for #<Metabolite:0x00007fa4bdb19298> | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Formula | C69H113NO16P2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1274.603 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1273.754557718 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-[(2R,3R,4R,5S,6R)-5-hydroxy-2-{[hydroxy({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl phosphono]oxy})phosphoryl]oxy}-6-(hydroxymethyl)-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]ethanecarboximidate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | N-[(2R,3R,4R,5S,6R)-5-hydroxy-2-{[hydroxy([(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl phosphono]oxy)phosphoryl]oxy}-6-(hydroxymethyl)-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]ethanecarboximidate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])COP([O-])(=O)OP(O)(=O)O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@@]2([H])O[C@]([H])(C)[C@@]([H])(O)[C@]([H])(O)[C@]2([H])O)[C@@]1([H])N=C(C)[O-])=C(\C)CCC=C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C69H115NO16P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-81-87(77,78)86-88(79,80)85-68-62(70-60(14)72)67(64(74)61(47-71)83-68)84-69-66(76)65(75)63(73)59(13)82-69/h25,27,29,31,33,35,37,39,41,43,45,59,61-69,71,73-76H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,70,72)(H,77,78)(H,79,80)/p-2/b49-27+,50-29+,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-/t59-,61-,62-,63-,64-,65+,66+,67-,68-,69-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ORYXFVQODWYDMG-MZAXECTBSA-L | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Functional Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Expected Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Human Proteins and Enzymes | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Human Pathways | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Metabolic Reactions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Health Effects and Bioactivity | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Microbial Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Exposure Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Host Biospecimen and Location | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | 155289509 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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