Showing metabocard for Porphyromonas gingivalis lipid A (MMDBc0008517)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-05-15 01:20:59 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-08-31 06:28:41 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0008517 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Porphyromonas gingivalis lipid A | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Porphyromonas gingivalis lipid A belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group. Based on a literature review a significant number of articles have been published on Porphyromonas gingivalis lipid A. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x0000556b66ca9fa0>
Mrv1652305152103212D
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M END
3D SDF for #<Metabolite:0x0000556b66ca9fa0>
Mrv1652305152103212D
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34 27 1 0 0 0 0
35 29 1 0 0 0 0
36 30 1 0 0 0 0
37 31 1 0 0 0 0
38 32 1 0 0 0 0
39 33 1 0 0 0 0
40 34 1 0 0 0 0
41 35 1 0 0 0 0
42 36 1 0 0 0 0
43 37 1 0 0 0 0
44 38 1 0 0 0 0
45 39 1 0 0 0 0
46 40 1 0 0 0 0
47 41 1 0 0 0 0
48 42 1 0 0 0 0
49 43 1 0 0 0 0
50 44 1 0 0 0 0
51 45 1 0 0 0 0
52 46 1 0 0 0 0
53 47 1 0 0 0 0
54 48 1 0 0 0 0
60 3 1 0 0 0 0
60 4 1 0 0 0 0
60 49 1 0 0 0 0
61 5 1 0 0 0 0
61 6 1 0 0 0 0
61 50 1 0 0 0 0
62 51 1 0 0 0 0
62 55 1 0 0 0 0
63 52 1 0 0 0 0
63 56 1 0 0 0 0
64 53 1 0 0 0 0
64 57 1 0 0 0 0
65 58 1 0 0 0 0
66 59 1 0 0 0 0
67 55 1 0 0 0 0
68 57 1 0 0 0 0
69 54 1 0 0 0 0
70 56 1 0 0 0 0
73 65 1 0 0 0 0
74 66 1 0 0 0 0
75 71 1 0 0 0 0
75 73 1 0 0 0 0
76 72 1 0 0 0 0
76 74 1 0 0 0 0
77 71 1 0 0 0 0
78 72 1 0 0 0 0
79 68 2 0 0 0 0
79 71 1 4 0 0 0
80 67 2 0 0 0 0
80 72 1 4 0 0 0
81 58 1 0 0 0 0
82 62 1 0 0 0 0
83 63 1 0 0 0 0
84 67 1 0 0 0 0
85 68 1 0 0 0 0
86 69 2 0 0 0 0
87 70 2 0 0 0 0
73 88 1 6 0 0 0
74 89 1 6 0 0 0
90 75 1 0 0 0 0
94 59 1 0 0 0 0
77 94 1 1 0 0 0
95 64 1 0 0 0 0
95 69 1 0 0 0 0
96 65 1 0 0 0 0
96 77 1 0 0 0 0
97 66 1 0 0 0 0
97 78 1 0 0 0 0
98 70 1 0 0 0 0
98 76 1 0 0 0 0
78 99 1 6 0 0 0
100 91 1 0 0 0 0
100 92 1 0 0 0 0
100 93 2 0 0 0 0
100 99 1 0 0 0 0
101 62 1 0 0 0 0
102 63 1 0 0 0 0
103 64 1 0 0 0 0
104 65 1 0 0 0 0
105 66 1 0 0 0 0
106 71 1 0 0 0 0
107 72 1 0 0 0 0
73108 1 1 0 0 0
74109 1 1 0 0 0
110 75 1 0 0 0 0
111 76 1 0 0 0 0
77112 1 6 0 0 0
78113 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0008517
> <DATABASE_NAME>
MIME
> <SMILES>
[H]C(O)(CCCCCCCCCCCCC)CC(=O)OC1([H])[C@]([H])(O)C([H])(CO[C@]2([H])OC([H])(CO)[C@@]([H])(O)C([H])(O)C2([H])N=C(O)CC([H])(CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC)O[C@]([H])(OP(O)(O)=O)C1([H])N=C(O)CC([H])(O)CCCCCCCCCCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C78H149N2O19P/c1-7-9-11-13-15-17-19-20-22-30-36-42-48-54-69(86)95-64(53-47-41-35-29-24-26-32-38-44-50-61(5)6)57-68(85)79-71-75(90)73(88)65(58-81)96-77(71)94-59-66-74(89)76(98-70(87)56-63(83)52-46-40-34-27-21-18-16-14-12-10-8-2)72(78(97-66)99-100(91,92)93)80-67(84)55-62(82)51-45-39-33-28-23-25-31-37-43-49-60(3)4/h60-66,71-78,81-83,88-90H,7-59H2,1-6H3,(H,79,85)(H,80,84)(H2,91,92,93)/t62?,63?,64?,65?,66?,71?,72?,73-,74-,75?,76?,77-,78-/m1/s1
> <INCHI_KEY>
PLELIMGHEDFXFZ-YMYLJYMDSA-N
> <FORMULA>
C78H149N2O19P
> <MOLECULAR_WEIGHT>
1450.019
> <EXACT_MASS>
1449.049217584
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
249
> <JCHEM_AVERAGE_POLARIZABILITY>
178.11509129245704
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(2R,5S)-2-{[(3S,6R)-5-[(1,3-dihydroxy-15-methylhexadecylidene)amino]-3-hydroxy-4-[(3-hydroxyhexadecanoyl)oxy]-6-(phosphonooxy)oxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-(hexadecanoyloxy)-15-methylhexadecanimidic acid
> <ALOGPS_LOGP>
7.01
> <JCHEM_LOGP>
19.919766751999997
> <ALOGPS_LOGS>
-6.00
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.77770024930448
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0332535164181187
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6272704907209548
> <JCHEM_POLAR_SURFACE_AREA>
333.61000000000007
> <JCHEM_REFRACTIVITY>
392.16189999999966
> <JCHEM_ROTATABLE_BOND_COUNT>
68
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.46e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,5S)-2-{[(3S,6R)-5-[(1,3-dihydroxy-15-methylhexadecylidene)amino]-3-hydroxy-4-[(3-hydroxyhexadecanoyl)oxy]-6-(phosphonooxy)oxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-(hexadecanoyloxy)-15-methylhexadecanimidic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for #<Metabolite:0x0000556b66ca9fa0>HEADER PROTEIN 15-MAY-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 15-MAY-21 0 HETATM 1 C UNK 0 -32.154 2.737 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -29.565 -29.937 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 5.575 -38.693 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 2.986 -39.334 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -12.920 2.737 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -10.330 3.378 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -30.675 2.310 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -28.085 -30.365 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -30.305 0.815 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -26.976 -29.297 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -28.825 0.388 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -25.496 -29.724 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -28.455 -1.107 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -24.386 -28.656 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -26.976 -1.534 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -22.907 -29.083 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -26.606 -3.029 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -21.797 -28.015 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -25.126 -3.456 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -24.756 -4.951 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -20.318 -28.443 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -23.277 -5.378 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.453 -32.500 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -13.659 -5.378 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 0.027 -32.927 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -12.550 -4.310 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -19.208 -27.375 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.823 -31.005 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -13.290 -6.873 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -22.907 -6.873 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 0.397 -34.422 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -12.920 -2.815 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.302 -30.578 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -17.728 -27.802 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -14.399 -7.941 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -21.427 -7.300 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 1.876 -34.849 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -11.810 -1.748 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -3.672 -29.083 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -16.619 -26.734 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -14.029 -9.436 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -21.057 -8.795 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 2.246 -36.344 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -12.180 -0.253 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -5.152 -28.656 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -15.139 -27.161 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -15.139 -10.504 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -19.578 -9.222 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 3.726 -36.771 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -11.070 0.815 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -5.522 -27.161 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -14.029 -26.093 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -14.769 -11.998 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -19.208 -10.717 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -7.371 -25.239 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -11.440 -25.453 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -15.509 -14.561 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -7.741 -18.192 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -12.550 -20.968 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 4.096 -38.266 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -11.440 2.310 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -7.001 -26.734 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -12.550 -26.521 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -15.879 -13.066 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -9.221 -17.765 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -11.070 -21.395 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -6.261 -24.171 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -14.029 -14.988 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -17.728 -11.144 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -9.960 -25.880 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -12.180 -16.910 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -8.111 -22.249 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 -9.591 -16.270 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 -10.700 -22.890 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 -11.070 -15.843 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 -9.221 -23.317 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -11.810 -18.405 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 -8.481 -20.754 0.000 0.00 0.00 C+0 HETATM 79 N UNK 0 -13.659 -16.483 0.000 0.00 0.00 N+0 HETATM 80 N UNK 0 -6.631 -22.676 0.000 0.00 0.00 N+0 HETATM 81 O UNK 0 -6.631 -17.124 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 -8.111 -27.802 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 -12.180 -28.015 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 -4.782 -24.599 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 -12.920 -13.921 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 -16.619 -10.076 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 -9.591 -27.375 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 -8.481 -15.202 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 -11.810 -23.958 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 -11.440 -14.348 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 -5.464 -18.634 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 -4.412 -20.541 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 -6.319 -21.593 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 -12.920 -19.473 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 -17.358 -12.639 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 -10.330 -18.832 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 -9.960 -20.327 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 -8.851 -24.812 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 -7.371 -19.687 0.000 0.00 0.00 O+0 HETATM 100 P UNK 0 -5.892 -20.114 0.000 0.00 0.00 P+0 HETATM 101 H UNK 0 -5.892 -25.666 0.000 0.00 0.00 H+0 HETATM 102 H UNK 0 -12.920 -25.026 0.000 0.00 0.00 H+0 HETATM 103 H UNK 0 -14.399 -13.493 0.000 0.00 0.00 H+0 HETATM 104 H UNK 0 -8.111 -16.697 0.000 0.00 0.00 H+0 HETATM 105 H UNK 0 -12.180 -22.463 0.000 0.00 0.00 H+0 HETATM 106 H UNK 0 -12.550 -15.415 0.000 0.00 0.00 H+0 HETATM 107 H UNK 0 -7.741 -23.744 0.000 0.00 0.00 H+0 HETATM 108 H UNK 0 -9.960 -14.775 0.000 0.00 0.00 H+0 HETATM 109 H UNK 0 -10.330 -24.385 0.000 0.00 0.00 H+0 HETATM 110 H UNK 0 -10.700 -17.337 0.000 0.00 0.00 H+0 HETATM 111 H UNK 0 -9.591 -21.822 0.000 0.00 0.00 H+0 HETATM 112 H UNK 0 -13.290 -17.978 0.000 0.00 0.00 H+0 HETATM 113 H UNK 0 -7.001 -21.182 0.000 0.00 0.00 H+0 CONECT 1 7 CONECT 2 8 CONECT 3 60 CONECT 4 60 CONECT 5 61 CONECT 6 61 CONECT 7 1 9 CONECT 8 2 10 CONECT 9 7 11 CONECT 10 8 12 CONECT 11 9 13 CONECT 12 10 14 CONECT 13 11 15 CONECT 14 12 16 CONECT 15 13 17 CONECT 16 14 18 CONECT 17 15 19 CONECT 18 16 21 CONECT 19 17 20 CONECT 20 19 22 CONECT 21 18 27 CONECT 22 20 30 CONECT 23 25 28 CONECT 24 26 29 CONECT 25 23 31 CONECT 26 24 32 CONECT 27 21 34 CONECT 28 23 33 CONECT 29 24 35 CONECT 30 22 36 CONECT 31 25 37 CONECT 32 26 38 CONECT 33 28 39 CONECT 34 27 40 CONECT 35 29 41 CONECT 36 30 42 CONECT 37 31 43 CONECT 38 32 44 CONECT 39 33 45 CONECT 40 34 46 CONECT 41 35 47 CONECT 42 36 48 CONECT 43 37 49 CONECT 44 38 50 CONECT 45 39 51 CONECT 46 40 52 CONECT 47 41 53 CONECT 48 42 54 CONECT 49 43 60 CONECT 50 44 61 CONECT 51 45 62 CONECT 52 46 63 CONECT 53 47 64 CONECT 54 48 69 CONECT 55 62 67 CONECT 56 63 70 CONECT 57 64 68 CONECT 58 65 81 CONECT 59 66 94 CONECT 60 3 4 49 CONECT 61 5 6 50 CONECT 62 51 55 82 101 CONECT 63 52 56 83 102 CONECT 64 53 57 95 103 CONECT 65 58 73 96 104 CONECT 66 59 74 97 105 CONECT 67 55 80 84 CONECT 68 57 79 85 CONECT 69 54 86 95 CONECT 70 56 87 98 CONECT 71 75 77 79 106 CONECT 72 76 78 80 107 CONECT 73 65 75 88 108 CONECT 74 66 76 89 109 CONECT 75 71 73 90 110 CONECT 76 72 74 98 111 CONECT 77 71 94 96 112 CONECT 78 72 97 99 113 CONECT 79 68 71 CONECT 80 67 72 CONECT 81 58 CONECT 82 62 CONECT 83 63 CONECT 84 67 CONECT 85 68 CONECT 86 69 CONECT 87 70 CONECT 88 73 CONECT 89 74 CONECT 90 75 CONECT 91 100 CONECT 92 100 CONECT 93 100 CONECT 94 59 77 CONECT 95 64 69 CONECT 96 65 77 CONECT 97 66 78 CONECT 98 70 76 CONECT 99 78 100 CONECT 100 91 92 93 99 CONECT 101 62 CONECT 102 63 CONECT 103 64 CONECT 104 65 CONECT 105 66 CONECT 106 71 CONECT 107 72 CONECT 108 73 CONECT 109 74 CONECT 110 75 CONECT 111 76 CONECT 112 77 CONECT 113 78 MASTER 0 0 0 0 0 0 0 0 113 0 228 0 END SMILES for #<Metabolite:0x0000556b66ca9fa0>[H]C(O)(CCCCCCCCCCCCC)CC(=O)OC1([H])[C@]([H])(O)C([H])(CO[C@]2([H])OC([H])(CO)[C@@]([H])(O)C([H])(O)C2([H])N=C(O)CC([H])(CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC)O[C@]([H])(OP(O)(O)=O)C1([H])N=C(O)CC([H])(O)CCCCCCCCCCCC(C)C INCHI for #<Metabolite:0x0000556b66ca9fa0>InChI=1S/C78H149N2O19P/c1-7-9-11-13-15-17-19-20-22-30-36-42-48-54-69(86)95-64(53-47-41-35-29-24-26-32-38-44-50-61(5)6)57-68(85)79-71-75(90)73(88)65(58-81)96-77(71)94-59-66-74(89)76(98-70(87)56-63(83)52-46-40-34-27-21-18-16-14-12-10-8-2)72(78(97-66)99-100(91,92)93)80-67(84)55-62(82)51-45-39-33-28-23-25-31-37-43-49-60(3)4/h60-66,71-78,81-83,88-90H,7-59H2,1-6H3,(H,79,85)(H,80,84)(H2,91,92,93)/t62?,63?,64?,65?,66?,71?,72?,73-,74-,75?,76?,77-,78-/m1/s1 3D Structure for #<Metabolite:0x0000556b66ca9fa0> | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Formula | C78H149N2O19P | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1450.019 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1449.049217584 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-[(2R,5S)-2-{[(3S,6R)-5-[(1,3-dihydroxy-15-methylhexadecylidene)amino]-3-hydroxy-4-[(3-hydroxyhexadecanoyl)oxy]-6-(phosphonooxy)oxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-(hexadecanoyloxy)-15-methylhexadecanimidic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | N-[(2R,5S)-2-{[(3S,6R)-5-[(1,3-dihydroxy-15-methylhexadecylidene)amino]-3-hydroxy-4-[(3-hydroxyhexadecanoyl)oxy]-6-(phosphonooxy)oxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-(hexadecanoyloxy)-15-methylhexadecanimidic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]C(O)(CCCCCCCCCCCCC)CC(=O)OC1([H])[C@]([H])(O)C([H])(CO[C@]2([H])OC([H])(CO)[C@@]([H])(O)C([H])(O)C2([H])N=C(O)CC([H])(CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC)O[C@]([H])(OP(O)(O)=O)C1([H])N=C(O)CC([H])(O)CCCCCCCCCCCC(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C78H149N2O19P/c1-7-9-11-13-15-17-19-20-22-30-36-42-48-54-69(86)95-64(53-47-41-35-29-24-26-32-38-44-50-61(5)6)57-68(85)79-71-75(90)73(88)65(58-81)96-77(71)94-59-66-74(89)76(98-70(87)56-63(83)52-46-40-34-27-21-18-16-14-12-10-8-2)72(78(97-66)99-100(91,92)93)80-67(84)55-62(82)51-45-39-33-28-23-25-31-37-43-49-60(3)4/h60-66,71-78,81-83,88-90H,7-59H2,1-6H3,(H,79,85)(H,80,84)(H2,91,92,93)/t62?,63?,64?,65?,66?,71?,72?,73-,74-,75?,76?,77-,78-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PLELIMGHEDFXFZ-YMYLJYMDSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic oxygen compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Organooxygen compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Carbohydrates and carbohydrate conjugates | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Acylaminosugars | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Functional Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Expected Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
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| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Health Effects and Bioactivity | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Microbial Sources | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Exposure Sources | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 78443735 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139585331 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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