Showing metabocard for (9Z)-Hexadec-9-enoyl-KDO2-lipid IV(A) (MMDBc0031959)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-11-18 01:56:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-08-31 18:26:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0031959 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (9Z)-Hexadec-9-enoyl-KDO2-lipid IV(A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (9Z)-hexadec-9-enoyl-[acyl-carrier protein]:KDO2-lipid IV(A) O-palmitoleoyltransferase (EC: 2.3.1.242) is an enzyme that catalyzes the chemical reaction Hexadecenoyl-[acyl-carrier protein] + Di[3-deoxy-D-manno-octulosonyl]-lipid IV(A) <=> (9Z)-Hexadec-9-enoyl-KDO2-lipid IV(A) + Acyl-carrier protein in E. coli (KEGG). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x00007fdb46cd48e8>
Mrv1533007211515472D
142145 0 0 1 0 999 V2000
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M END
3D SDF for #<Metabolite:0x00007fdb46cd48e8>
Mrv1533007211515472D
142145 0 0 1 0 999 V2000
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9.1479 -13.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5147 -5.5834 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2541 -6.7970 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3369 -5.5327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6426 -6.7631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5694 -15.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5881 -8.4057 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.1544 -10.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8712 -9.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8760 -14.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4367 -14.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4905 -6.3963 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7923 -5.1883 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2712 -7.6097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8582 -15.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2992 -8.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9949 -8.9002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8770 -11.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8760 -15.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4367 -15.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8261 -6.8252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8166 -4.3756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0981 -5.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8524 -16.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2937 -9.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8770 -12.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1592 -15.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7199 -15.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0585 -3.9918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1412 -16.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0218 -10.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5881 -12.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7199 -16.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1357 -17.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0218 -10.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5937 -13.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0087 -16.6747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7443 -11.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3050 -13.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7386 -12.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3050 -14.5975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4555 -12.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0218 -15.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4498 -13.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0162 -15.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1667 -13.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7330 -16.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1609 -14.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7330 -17.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8778 -15.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1592 -16.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8725 -16.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5858 -16.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2991 -16.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0124 -16.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7257 -16.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4390 -16.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1523 -16.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 1 0 0 0
2 5 1 0 0 0 0
2 6 1 6 0 0 0
3 7 1 0 0 0 0
3 8 1 6 0 0 0
4 9 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 1 0 0 0
6 12 1 0 0 0 0
7 13 1 1 0 0 0
8 14 1 0 0 0 0
9 15 1 0 0 0 0
9 16 2 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
12 19 2 0 0 0 0
13 20 1 0 0 0 0
14 21 1 0 0 0 0
14 22 1 0 0 0 0
14 23 2 0 0 0 0
15 24 1 0 0 0 0
25 17 1 1 0 0 0
18 26 1 0 0 0 0
20 27 1 0 0 0 0
24 28 1 0 0 0 0
24 29 1 1 0 0 0
25 30 1 0 0 0 0
25 31 1 0 0 0 0
26 32 1 6 0 0 0
26 33 1 0 0 0 0
27 34 1 0 0 0 0
27 35 1 0 0 0 0
27 36 1 1 0 0 0
28 37 1 0 0 0 0
30 38 1 0 0 0 0
30 39 1 6 0 0 0
31 40 1 0 0 0 0
32 41 1 0 0 0 0
33 42 1 0 0 0 0
34 43 1 0 0 0 0
35 44 1 0 0 0 0
36 45 1 0 0 0 0
36 46 2 0 0 0 0
37 47 1 0 0 0 0
38 48 1 0 0 0 0
38 49 1 1 0 0 0
40 50 1 6 0 0 0
41 51 1 0 0 0 0
41 52 2 0 0 0 0
42 53 1 0 0 0 0
43 54 1 1 0 0 0
43 55 1 0 0 0 0
44 56 1 1 0 0 0
47 57 1 0 0 0 0
48 58 1 6 0 0 0
49 59 1 0 0 0 0
50 60 1 0 0 0 0
51 61 1 0 0 0 0
53 62 1 0 0 0 0
63 54 1 6 0 0 0
55 64 1 1 0 0 0
56 65 1 0 0 0 0
56 66 1 6 0 0 0
57 67 1 0 0 0 0
58 68 1 0 0 0 0
59 69 1 0 0 0 0
59 70 2 0 0 0 0
60 71 1 0 0 0 0
60 72 1 0 0 0 0
60 73 2 0 0 0 0
61 74 1 0 0 0 0
62 75 1 0 0 0 0
63 76 1 0 0 0 0
63 77 1 0 0 0 0
63 78 1 1 0 0 0
65 79 1 0 0 0 0
67 80 1 0 0 0 0
68 81 1 0 0 0 0
68 82 2 0 0 0 0
69 83 1 0 0 0 0
74 84 1 0 0 0 0
75 85 1 0 0 0 0
76 86 1 0 0 0 0
77 87 1 0 0 0 0
78 88 1 0 0 0 0
78 89 2 0 0 0 0
80 90 1 0 0 0 0
81 91 1 0 0 0 0
83 92 1 0 0 0 0
83 93 1 6 0 0 0
84 94 1 0 0 0 0
85 95 1 0 0 0 0
86 96 1 0 0 0 0
86 97 1 1 0 0 0
87 98 1 1 0 0 0
90 99 1 0 0 0 0
91100 1 0 0 0 0
91101 1 1 0 0 0
92102 1 0 0 0 0
94103 1 0 0 0 0
95104 1 0 0 0 0
96105 1 1 0 0 0
97106 1 0 0 0 0
97107 1 6 0 0 0
99108 1 0 0 0 0
100109 1 0 0 0 0
102110 1 0 0 0 0
103111 1 0 0 0 0
104112 1 0 0 0 0
106113 1 0 0 0 0
108114 1 0 0 0 0
109115 1 0 0 0 0
110116 1 0 0 0 0
112117 1 0 0 0 0
114118 1 0 0 0 0
115119 1 0 0 0 0
116120 1 0 0 0 0
117121 1 0 0 0 0
119122 1 0 0 0 0
120123 1 0 0 0 0
122124 1 0 0 0 0
123125 1 0 0 0 0
124126 1 0 0 0 0
125127 1 0 0 0 0
126128 1 0 0 0 0
127129 1 0 0 0 0
128130 1 0 0 0 0
129131 1 0 0 0 0
130132 1 0 0 0 0
131133 1 0 0 0 0
132134 1 0 0 0 0
7 10 1 0 0 0 0
40 48 1 0 0 0 0
44 55 1 0 0 0 0
87 96 1 0 0 0 0
111135 1 0 0 0 0
135136 2 0 0 0 0
136137 1 0 0 0 0
137138 1 0 0 0 0
138139 1 0 0 0 0
139140 1 0 0 0 0
140141 1 0 0 0 0
141142 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0031959
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@@H](OP(O)(O)=O)O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](OP(O)(O)=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C100H182N2O38P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-82(113)131-73(58-53-48-43-38-30-25-20-15-10-5)63-81(112)102-86-94(135-84(115)62-72(107)57-52-47-42-37-29-24-19-14-9-4)92(139-141(123,124)125)79(69-130-99(97(119)120)65-77(88(117)91(137-99)76(110)67-104)136-100(98(121)122)64-74(108)87(116)90(138-100)75(109)66-103)133-95(86)129-68-78-89(118)93(134-83(114)61-71(106)56-51-46-41-36-28-23-18-13-8-3)85(96(132-78)140-142(126,127)128)101-80(111)60-70(105)55-50-45-40-35-27-22-17-12-7-2/h31-32,70-79,85-96,103-110,116-118H,6-30,33-69H2,1-5H3,(H,101,111)(H,102,112)(H,119,120)(H,121,122)(H2,123,124,125)(H2,126,127,128)/b32-31-/t70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,99-,100-/m1/s1
> <INCHI_KEY>
GUGOELZTMNFFOJ-MHGVWHNGSA-N
> <FORMULA>
C100H182N2O38P2
> <MOLECULAR_WEIGHT>
2082.48
> <EXACT_MASS>
2081.184583424
> <JCHEM_ACCEPTOR_COUNT>
33
> <JCHEM_ATOM_COUNT>
324
> <JCHEM_AVERAGE_POLARIZABILITY>
228.37894908106685
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,4R,5R,6R)-4-{[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-2-{[(2R,3S,4R,5R,6R)-5-[(3R)-3-[(9Z)-hexadec-9-enoyloxy]tetradecanamido]-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-[(3R)-3-hydroxytetradecanamido]-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-3-(phosphonooxy)oxan-2-yl]methoxy}-5-hydroxyoxane-2-carboxylic acid
> <ALOGPS_LOGP>
3.87
> <JCHEM_LOGP>
16.386998510666665
> <ALOGPS_LOGS>
-4.79
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6
> <JCHEM_PKA>
1.287616782551579
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6013986326904033
> <JCHEM_POLAR_SURFACE_AREA>
632.3600000000001
> <JCHEM_REFRACTIVITY>
518.7246999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
87
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.35e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,5R,6R)-4-{[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-2-{[(2R,3S,4R,5R,6R)-5-[(3R)-3-[(9Z)-hexadec-9-enoyloxy]tetradecanamido]-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-[(3R)-3-hydroxytetradecanamido]-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-3-(phosphonooxy)oxan-2-yl]methoxy}-5-hydroxyoxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for #<Metabolite:0x00007fdb46cd48e8>HEADER PROTEIN 21-JUL-15 NONE TITLE NULL COMPND MOLECULE: SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUL-15 0 HETATM 1 C UNK 0 17.065 -14.921 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 18.404 -14.152 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 15.738 -14.152 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 17.065 -16.460 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 18.404 -12.603 0.000 0.00 0.00 C+0 HETATM 6 N UNK 0 19.731 -14.998 0.000 0.00 0.00 N+0 HETATM 7 C UNK 0 15.738 -12.603 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 14.389 -14.921 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 15.738 -17.240 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 17.065 -11.834 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 19.731 -11.834 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 19.731 -16.460 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 14.389 -11.834 0.000 0.00 0.00 C+0 HETATM 14 P UNK 0 12.851 -14.911 0.000 0.00 0.00 P+0 HETATM 15 C UNK 0 15.748 -18.778 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 14.400 -16.470 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 21.069 -11.065 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 21.069 -17.229 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 18.414 -17.229 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 14.389 -10.296 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 12.841 -13.372 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 11.302 -14.911 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 12.841 -16.460 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 14.400 -19.547 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 22.418 -11.834 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 21.080 -18.778 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 14.379 -8.747 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 14.400 -21.096 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 13.062 -18.778 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 22.418 -13.383 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 23.745 -11.065 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 22.418 -19.557 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 19.742 -19.547 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 13.041 -9.516 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 14.379 -7.198 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 15.780 -9.295 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 13.072 -21.865 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 23.745 -14.152 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 21.069 -13.921 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 25.084 -11.834 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 22.428 -21.096 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 19.742 -21.085 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 11.702 -8.747 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 13.041 -6.429 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 15.777 -10.812 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 17.055 -8.484 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 13.072 -23.403 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 25.084 -13.383 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 23.745 -15.691 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 26.411 -11.065 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 21.090 -21.865 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 23.766 -21.865 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 18.404 -21.865 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 10.501 -9.569 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 11.702 -7.198 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 12.914 -4.849 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 11.734 -24.183 0.000 0.00 0.00 C+0 HETATM 58 N UNK 0 26.411 -14.152 0.000 0.00 0.00 N+0 HETATM 59 C UNK 0 25.094 -16.460 0.000 0.00 0.00 C+0 HETATM 60 P UNK 0 26.411 -9.527 0.000 0.00 0.00 P+0 HETATM 61 C UNK 0 21.090 -23.413 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 18.404 -23.413 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 9.205 -10.349 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 10.343 -6.514 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 14.189 -4.027 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 11.555 -4.164 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 11.734 -25.721 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 27.760 -13.383 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 25.094 -18.009 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 26.422 -15.768 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 24.873 -9.516 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 26.477 -7.978 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 27.949 -9.527 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 19.763 -24.183 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 17.065 -24.172 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 7.867 -9.632 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 9.237 -11.953 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 10.512 -11.107 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 14.192 -2.510 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 10.407 -26.490 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 29.164 -14.152 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 27.749 -11.834 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 26.422 -18.778 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 19.763 -25.732 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 17.076 -25.721 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 6.561 -10.422 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 7.941 -12.688 0.000 0.00 0.00 C+0 HETATM 88 O UNK 0 11.829 -10.328 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 10.533 -12.624 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 10.396 -28.039 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 29.098 -15.691 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 26.422 -20.316 0.000 0.00 0.00 C+0 HETATM 93 O UNK 0 27.760 -17.998 0.000 0.00 0.00 O+0 HETATM 94 C UNK 0 18.435 -26.501 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 15.748 -26.501 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 6.516 -11.940 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 5.212 -9.685 0.000 0.00 0.00 C+0 HETATM 98 O UNK 0 7.973 -14.205 0.000 0.00 0.00 O+0 HETATM 99 C UNK 0 9.069 -28.808 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 30.425 -16.460 0.000 0.00 0.00 C+0 HETATM 101 O UNK 0 27.991 -16.614 0.000 0.00 0.00 O+0 HETATM 102 C UNK 0 27.770 -21.085 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 18.435 -28.050 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 15.748 -28.039 0.000 0.00 0.00 C+0 HETATM 105 O UNK 0 5.275 -12.740 0.000 0.00 0.00 O+0 HETATM 106 C UNK 0 5.258 -8.168 0.000 0.00 0.00 C+0 HETATM 107 O UNK 0 3.916 -10.486 0.000 0.00 0.00 O+0 HETATM 108 C UNK 0 9.058 -30.346 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 30.415 -18.030 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 27.770 -22.634 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 17.097 -28.819 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 14.410 -28.808 0.000 0.00 0.00 C+0 HETATM 113 O UNK 0 3.842 -7.451 0.000 0.00 0.00 O+0 HETATM 114 C UNK 0 7.730 -31.115 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 31.774 -18.820 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 29.098 -23.413 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 14.410 -30.357 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 7.720 -32.664 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 31.774 -20.379 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 29.108 -24.952 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 13.083 -31.126 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 33.123 -21.169 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 30.436 -25.710 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 33.112 -22.708 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 30.436 -27.249 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 34.450 -23.487 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 31.774 -28.028 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 34.440 -25.026 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 31.764 -29.567 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 35.778 -25.805 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 33.102 -30.336 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 35.767 -27.343 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 33.102 -31.885 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 37.105 -28.123 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 17.097 -30.356 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 18.429 -31.125 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 19.760 -30.356 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 21.092 -31.125 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 22.423 -30.356 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 23.755 -31.125 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 25.086 -30.356 0.000 0.00 0.00 C+0 HETATM 142 C UNK 0 26.418 -31.125 0.000 0.00 0.00 C+0 CONECT 1 2 3 4 CONECT 2 1 5 6 CONECT 3 1 7 8 CONECT 4 1 9 CONECT 5 2 10 11 CONECT 6 2 12 CONECT 7 3 13 10 CONECT 8 3 14 CONECT 9 4 15 16 CONECT 10 5 7 CONECT 11 5 17 CONECT 12 6 18 19 CONECT 13 7 20 CONECT 14 8 21 22 23 CONECT 15 9 24 CONECT 16 9 CONECT 17 11 25 CONECT 18 12 26 CONECT 19 12 CONECT 20 13 27 CONECT 21 14 CONECT 22 14 CONECT 23 14 CONECT 24 15 28 29 CONECT 25 17 30 31 CONECT 26 18 32 33 CONECT 27 20 34 35 36 CONECT 28 24 37 CONECT 29 24 CONECT 30 25 38 39 CONECT 31 25 40 CONECT 32 26 41 CONECT 33 26 42 CONECT 34 27 43 CONECT 35 27 44 CONECT 36 27 45 46 CONECT 37 28 47 CONECT 38 30 48 49 CONECT 39 30 CONECT 40 31 50 48 CONECT 41 32 51 52 CONECT 42 33 53 CONECT 43 34 54 55 CONECT 44 35 56 55 CONECT 45 36 CONECT 46 36 CONECT 47 37 57 CONECT 48 38 58 40 CONECT 49 38 59 CONECT 50 40 60 CONECT 51 41 61 CONECT 52 41 CONECT 53 42 62 CONECT 54 43 63 CONECT 55 43 64 44 CONECT 56 44 65 66 CONECT 57 47 67 CONECT 58 48 68 CONECT 59 49 69 70 CONECT 60 50 71 72 73 CONECT 61 51 74 CONECT 62 53 75 CONECT 63 54 76 77 78 CONECT 64 55 CONECT 65 56 79 CONECT 66 56 CONECT 67 57 80 CONECT 68 58 81 82 CONECT 69 59 83 CONECT 70 59 CONECT 71 60 CONECT 72 60 CONECT 73 60 CONECT 74 61 84 CONECT 75 62 85 CONECT 76 63 86 CONECT 77 63 87 CONECT 78 63 88 89 CONECT 79 65 CONECT 80 67 90 CONECT 81 68 91 CONECT 82 68 CONECT 83 69 92 93 CONECT 84 74 94 CONECT 85 75 95 CONECT 86 76 96 97 CONECT 87 77 98 96 CONECT 88 78 CONECT 89 78 CONECT 90 80 99 CONECT 91 81 100 101 CONECT 92 83 102 CONECT 93 83 CONECT 94 84 103 CONECT 95 85 104 CONECT 96 86 105 87 CONECT 97 86 106 107 CONECT 98 87 CONECT 99 90 108 CONECT 100 91 109 CONECT 101 91 CONECT 102 92 110 CONECT 103 94 111 CONECT 104 95 112 CONECT 105 96 CONECT 106 97 113 CONECT 107 97 CONECT 108 99 114 CONECT 109 100 115 CONECT 110 102 116 CONECT 111 103 135 CONECT 112 104 117 CONECT 113 106 CONECT 114 108 118 CONECT 115 109 119 CONECT 116 110 120 CONECT 117 112 121 CONECT 118 114 CONECT 119 115 122 CONECT 120 116 123 CONECT 121 117 CONECT 122 119 124 CONECT 123 120 125 CONECT 124 122 126 CONECT 125 123 127 CONECT 126 124 128 CONECT 127 125 129 CONECT 128 126 130 CONECT 129 127 131 CONECT 130 128 132 CONECT 131 129 133 CONECT 132 130 134 CONECT 133 131 CONECT 134 132 CONECT 135 111 136 CONECT 136 135 137 CONECT 137 136 138 CONECT 138 137 139 CONECT 139 138 140 CONECT 140 139 141 CONECT 141 140 142 CONECT 142 141 MASTER 0 0 0 0 0 0 0 0 142 0 290 0 END SMILES for #<Metabolite:0x00007fdb46cd48e8>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@@H](OP(O)(O)=O)O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](OP(O)(O)=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC INCHI for #<Metabolite:0x00007fdb46cd48e8>InChI=1S/C100H182N2O38P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-82(113)131-73(58-53-48-43-38-30-25-20-15-10-5)63-81(112)102-86-94(135-84(115)62-72(107)57-52-47-42-37-29-24-19-14-9-4)92(139-141(123,124)125)79(69-130-99(97(119)120)65-77(88(117)91(137-99)76(110)67-104)136-100(98(121)122)64-74(108)87(116)90(138-100)75(109)66-103)133-95(86)129-68-78-89(118)93(134-83(114)61-71(106)56-51-46-41-36-28-23-18-13-8-3)85(96(132-78)140-142(126,127)128)101-80(111)60-70(105)55-50-45-40-35-27-22-17-12-7-2/h31-32,70-79,85-96,103-110,116-118H,6-30,33-69H2,1-5H3,(H,101,111)(H,102,112)(H,119,120)(H,121,122)(H2,123,124,125)(H2,126,127,128)/b32-31-/t70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,99-,100-/m1/s1 3D Structure for #<Metabolite:0x00007fdb46cd48e8> | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Formula | C100H182N2O38P2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2082.48 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2081.184583424 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,4R,5R,6R)-4-{[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-2-{[(2R,3S,4R,5R,6R)-5-[(3R)-3-[(9Z)-hexadec-9-enoyloxy]tetradecanamido]-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-[(3R)-3-hydroxytetradecanamido]-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-3-(phosphonooxy)oxan-2-yl]methoxy}-5-hydroxyoxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,4R,5R,6R)-4-{[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-2-{[(2R,3S,4R,5R,6R)-5-[(3R)-3-[(9Z)-hexadec-9-enoyloxy]tetradecanamido]-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-[(3R)-3-hydroxytetradecanamido]-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-3-(phosphonooxy)oxan-2-yl]methoxy}-5-hydroxyoxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@@H](OP(O)(O)=O)O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](OP(O)(O)=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C100H182N2O38P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-82(113)131-73(58-53-48-43-38-30-25-20-15-10-5)63-81(112)102-86-94(135-84(115)62-72(107)57-52-47-42-37-29-24-19-14-9-4)92(139-141(123,124)125)79(69-130-99(97(119)120)65-77(88(117)91(137-99)76(110)67-104)136-100(98(121)122)64-74(108)87(116)90(138-100)75(109)66-103)133-95(86)129-68-78-89(118)93(134-83(114)61-71(106)56-51-46-41-36-28-23-18-13-8-3)85(96(132-78)140-142(126,127)128)101-80(111)60-70(105)55-50-45-40-35-27-22-17-12-7-2/h31-32,70-79,85-96,103-110,116-118H,6-30,33-69H2,1-5H3,(H,101,111)(H,102,112)(H,119,120)(H,121,122)(H2,123,124,125)(H2,126,127,128)/b32-31-/t70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,99-,100-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GUGOELZTMNFFOJ-MHGVWHNGSA-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 |
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors |
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| 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 | 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 | 25246184 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 61558 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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