Showing NP-Card for (E)-(4,5-bis(heptadecanoyloxy)-6-(2-(heptadecanoyloxy)-3-(hexadec-9-enoyloxy)propoxy)-3-hydroxytetrahydro-2H-pyran-2-yl)methanesulfonic acid (NP0023593)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:39:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:42:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023593 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (E)-(4,5-bis(heptadecanoyloxy)-6-(2-(heptadecanoyloxy)-3-(hexadec-9-enoyloxy)propoxy)-3-hydroxytetrahydro-2H-pyran-2-yl)methanesulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (E)-(4,5-bis(heptadecanoyloxy)-6-(2-(heptadecanoyloxy)-3-(hexadec-9-enoyloxy)propoxy)-3-hydroxytetrahydro-2H-pyran-2-yl)methanesulfonic acid is found in Cyanobacterium. Based on a literature review very few articles have been published on [4,5-bis(heptadecanoyloxy)-6-[2-(heptadecanoyloxy)-3-[(9E)-hexadec-9-enoyloxy]propoxy]-3-hydroxyoxan-2-yl]methanesulfonic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023593 ((E)-(4,5-bis(heptadecanoyloxy)-6-(2-(heptadecanoyloxy)-3-(hexadec-9-enoyloxy)propoxy)-3-hydroxytetrahydro-2H-pyran-2-yl)methanesulfonic acid)
Mrv1652307042108193D
233233 0 0 0 0 999 V2000
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53167 1 1 0 0 0
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72198 1 0 0 0 0
72199 1 0 0 0 0
72200 1 0 0 0 0
76201 1 0 0 0 0
76202 1 0 0 0 0
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78205 1 0 0 0 0
78206 1 0 0 0 0
79207 1 0 0 0 0
79208 1 0 0 0 0
80209 1 0 0 0 0
80210 1 0 0 0 0
81211 1 0 0 0 0
81212 1 0 0 0 0
82213 1 0 0 0 0
82214 1 0 0 0 0
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89228 1 0 0 0 0
90229 1 0 0 0 0
90230 1 0 0 0 0
91231 1 0 0 0 0
91232 1 0 0 0 0
91233 1 0 0 0 0
M END
3D MOL for NP0023593 ((E)-(4,5-bis(heptadecanoyloxy)-6-(2-(heptadecanoyloxy)-3-(hexadec-9-enoyloxy)propoxy)-3-hydroxytetrahydro-2H-pyran-2-yl)methanesulfonic acid)
RDKit 3D
233233 0 0 0 0 0 0 0 0999 V2000
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24 25 1 0
25 26 1 0
26 27 1 0
27 28 2 0
27 29 2 0
27 30 1 6
25 31 1 0
31 32 1 0
31 33 1 0
33 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
33 53 1 0
53 54 1 0
54 55 1 0
55 56 2 0
55 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
20 73 1 0
73 74 1 0
74 75 2 0
74 76 1 0
76 77 1 0
77 78 1 0
78 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
83 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
89 90 1 0
90 91 1 0
53 23 1 0
1 92 1 0
1 93 1 0
1 94 1 0
2 95 1 0
2 96 1 0
3 97 1 0
3 98 1 0
4 99 1 0
4100 1 0
5101 1 0
5102 1 0
6103 1 0
6104 1 0
7105 1 0
8106 1 0
9107 1 0
9108 1 0
10109 1 0
10110 1 0
11111 1 0
11112 1 0
12113 1 0
12114 1 0
13115 1 0
13116 1 0
14117 1 0
14118 1 0
15119 1 0
15120 1 0
19121 1 0
19122 1 0
20123 1 1
21124 1 0
21125 1 0
23126 1 1
25127 1 6
26128 1 0
26129 1 0
30130 1 0
31131 1 6
32132 1 0
33133 1 1
37134 1 0
37135 1 0
38136 1 0
38137 1 0
39138 1 0
39139 1 0
40140 1 0
40141 1 0
41142 1 0
41143 1 0
42144 1 0
42145 1 0
43146 1 0
43147 1 0
44148 1 0
44149 1 0
45150 1 0
45151 1 0
46152 1 0
46153 1 0
47154 1 0
47155 1 0
48156 1 0
48157 1 0
49158 1 0
49159 1 0
50160 1 0
50161 1 0
51162 1 0
51163 1 0
52164 1 0
52165 1 0
52166 1 0
53167 1 1
57168 1 0
57169 1 0
58170 1 0
58171 1 0
59172 1 0
59173 1 0
60174 1 0
60175 1 0
61176 1 0
61177 1 0
62178 1 0
62179 1 0
63180 1 0
63181 1 0
64182 1 0
64183 1 0
65184 1 0
65185 1 0
66186 1 0
66187 1 0
67188 1 0
67189 1 0
68190 1 0
68191 1 0
69192 1 0
69193 1 0
70194 1 0
70195 1 0
71196 1 0
71197 1 0
72198 1 0
72199 1 0
72200 1 0
76201 1 0
76202 1 0
77203 1 0
77204 1 0
78205 1 0
78206 1 0
79207 1 0
79208 1 0
80209 1 0
80210 1 0
81211 1 0
81212 1 0
82213 1 0
82214 1 0
83215 1 0
83216 1 0
84217 1 0
84218 1 0
85219 1 0
85220 1 0
86221 1 0
86222 1 0
87223 1 0
87224 1 0
88225 1 0
88226 1 0
89227 1 0
89228 1 0
90229 1 0
90230 1 0
91231 1 0
91232 1 0
91233 1 0
M END
3D SDF for NP0023593 ((E)-(4,5-bis(heptadecanoyloxy)-6-(2-(heptadecanoyloxy)-3-(hexadec-9-enoyloxy)propoxy)-3-hydroxytetrahydro-2H-pyran-2-yl)methanesulfonic acid)
Mrv1652307042108193D
233233 0 0 0 0 999 V2000
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3.9502 -0.6303 -0.0615 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6898 0.2275 0.1531 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7388 -0.4709 1.0612 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4437 0.2499 1.2851 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4557 -0.5417 2.2175 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7850 0.0909 2.4286 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6692 -0.6961 3.3856 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0221 0.0218 3.5242 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7366 0.1018 2.2220 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0684 0.8206 2.3129 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7679 2.2323 2.7610 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0718 3.0002 2.8356 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8239 4.4301 3.2657 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1163 5.2098 3.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7486 -4.4378 -3.0053 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.8897 -5.1257 -0.7092 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2169 -6.2937 -1.1568 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8263 -5.0202 0.7685 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5977 -5.2686 1.2991 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5406 -5.2633 2.7928 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7979 -5.5010 3.5169 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8991 -4.5150 3.4370 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5313 -3.1813 4.0417 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6656 -2.1659 4.0190 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1725 -0.9205 4.7154 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1211 0.1972 4.8369 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6183 0.7588 3.5433 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5562 1.9291 3.7848 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0294 2.4785 2.4768 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7938 1.5187 1.6253 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2471 2.1972 0.3470 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0165 1.2183 -0.4936 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4999 1.8596 -1.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1249 0.8978 -4.0283 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1400 1.4030 -4.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9235 1.0867 -3.1402 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5691 2.2804 -5.1984 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0330 2.3435 -5.3816 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7658 1.2629 -6.0287 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5834 -0.1530 -5.6792 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3358 -0.7989 -6.1437 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2803 -1.0034 -7.6820 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.0529 2.1927 -9.2029 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8461 2.7804 -10.3828 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6021 4.0061 -10.0895 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6995 3.8551 -9.0537 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7388 2.8497 -9.5130 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.7393 0.1917 9.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6692 1.8374 10.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1738 2.4942 8.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3948 -4.5503 -6.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4724 -4.5245 -5.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4674 -1.6258 -2.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.1761 -6.5500 3.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.7351 -4.9165 4.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6471 -2.7256 3.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.6689 1.0490 5.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0012 -0.1662 5.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7567 1.1475 2.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.1747 0.6692 1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.6580 -0.2965 -4.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4523 -0.7861 -6.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3807 -1.8709 -5.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5391 -0.1267 -8.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0015 -1.8169 -7.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2583 0.3923 -10.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7006 2.9736 -8.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7498 2.0613 -8.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4815 1.9581 -10.7840 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0771 3.0216 -11.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9222 4.7964 -9.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0864 4.4547 -11.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2107 3.5301 -8.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1762 4.8440 -8.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1557 3.1920 -10.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2144 1.8680 -9.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5866 3.2836 -7.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9972 1.6725 -8.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8000 3.1302 -8.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
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M END
> <DATABASE_ID>
NP0023593
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]1([H])[C@]([H])(O[C@]([H])(OC([H])([H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]1([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[S](=O)(=O)O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C76H142O14S/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-70(78)87-67(64-85-69(77)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)65-86-76-75(90-72(80)63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)74(73(81)68(88-76)66-91(82,83)84)89-71(79)62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h28,32,67-68,73-76,81H,5-27,29-31,33-66H2,1-4H3,(H,82,83,84)/b32-28+/t67-,68+,73-,74+,75+,76-/m0/s1
> <INCHI_KEY>
QSPSUWAZPXEFIJ-VEWQFJOQSA-N
> <FORMULA>
C76H142O14S
> <MOLECULAR_WEIGHT>
1312.02
> <EXACT_MASS>
1311.012030426
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
233
> <JCHEM_AVERAGE_POLARIZABILITY>
157.71193771168436
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2S,3R,4R,5R,6S)-4,5-bis(heptadecanoyloxy)-6-[(2R)-2-(heptadecanoyloxy)-3-[(9E)-hexadec-9-enoyloxy]propoxy]-3-hydroxyoxan-2-yl]methanesulfonic acid
> <JCHEM_LOGP>
24.756542996666667
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.075745226840564
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.1972066660801266
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6529017730408713
> <JCHEM_POLAR_SURFACE_AREA>
198.25999999999996
> <JCHEM_REFRACTIVITY>
370.60859999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
72
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R,6S)-4,5-bis(heptadecanoyloxy)-6-[(2R)-2-(heptadecanoyloxy)-3-[(9E)-hexadec-9-enoyloxy]propoxy]-3-hydroxyoxan-2-yl]methanesulfonic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023593 ((E)-(4,5-bis(heptadecanoyloxy)-6-(2-(heptadecanoyloxy)-3-(hexadec-9-enoyloxy)propoxy)-3-hydroxytetrahydro-2H-pyran-2-yl)methanesulfonic acid)
RDKit 3D
233233 0 0 0 0 0 0 0 0999 V2000
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-7.7189 2.5305 3.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2679 4.5124 4.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1733 4.9261 2.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9986 6.2367 2.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5382 5.3050 4.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8904 4.7431 2.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1011 -5.4474 -3.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4701 -5.7577 1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1305 -4.0108 1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1762 -4.3843 0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9884 -6.2082 0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1684 -6.0971 3.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0041 -4.3431 3.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1761 -6.5500 3.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5372 -5.5876 4.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7351 -4.9165 4.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2918 -4.3222 2.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2000 -3.3094 5.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6471 -2.7256 3.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5131 -2.5445 4.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0516 -1.9965 3.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9388 -1.2564 5.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1562 -0.6169 4.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6689 1.0490 5.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0012 -0.1662 5.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7567 1.1475 2.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2015 -0.0183 3.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9417 2.7294 4.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4262 1.6457 4.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1460 2.8094 1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6293 3.4100 2.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1747 0.6692 1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7116 1.1322 2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9653 3.0212 0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4490 2.6508 -0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3989 0.3313 -0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9156 0.8433 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3458 2.5783 -1.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8851 1.0910 -2.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6885 2.3982 -2.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2036 3.3192 -4.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0093 2.0159 -6.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4891 2.5170 -4.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3101 3.3664 -5.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6766 1.4250 -7.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8880 1.4738 -5.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6580 -0.2965 -4.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4523 -0.7861 -6.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4017 -0.3726 -5.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3807 -1.8709 -5.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5391 -0.1267 -8.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0015 -1.8169 -7.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1381 -2.1571 -8.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2396 -2.3293 -7.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0790 0.0727 -7.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1877 -1.1968 -7.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4278 0.8118 -8.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0144 -0.6011 -9.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1493 1.3584 -10.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2583 0.3923 -10.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7006 2.9736 -8.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7498 2.0613 -8.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4815 1.9581 -10.7840 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0771 3.0216 -11.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9222 4.7964 -9.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0864 4.4547 -11.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2107 3.5301 -8.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1762 4.8440 -8.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1557 3.1920 -10.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2144 1.8680 -9.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5866 3.2836 -7.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9972 1.6725 -8.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8000 3.1302 -8.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 2 0
27 29 2 0
27 30 1 6
25 31 1 0
31 32 1 0
31 33 1 0
33 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
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50 51 1 0
51 52 1 0
33 53 1 0
53 54 1 0
54 55 1 0
55 56 2 0
55 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
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69 70 1 0
70 71 1 0
71 72 1 0
20 73 1 0
73 74 1 0
74 75 2 0
74 76 1 0
76 77 1 0
77 78 1 0
78 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
83 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
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89 90 1 0
90 91 1 0
53 23 1 0
1 92 1 0
1 93 1 0
1 94 1 0
2 95 1 0
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3 97 1 0
3 98 1 0
4 99 1 0
4100 1 0
5101 1 0
5102 1 0
6103 1 0
6104 1 0
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10109 1 0
10110 1 0
11111 1 0
11112 1 0
12113 1 0
12114 1 0
13115 1 0
13116 1 0
14117 1 0
14118 1 0
15119 1 0
15120 1 0
19121 1 0
19122 1 0
20123 1 1
21124 1 0
21125 1 0
23126 1 1
25127 1 6
26128 1 0
26129 1 0
30130 1 0
31131 1 6
32132 1 0
33133 1 1
37134 1 0
37135 1 0
38136 1 0
38137 1 0
39138 1 0
39139 1 0
40140 1 0
40141 1 0
41142 1 0
41143 1 0
42144 1 0
42145 1 0
43146 1 0
43147 1 0
44148 1 0
44149 1 0
45150 1 0
45151 1 0
46152 1 0
46153 1 0
47154 1 0
47155 1 0
48156 1 0
48157 1 0
49158 1 0
49159 1 0
50160 1 0
50161 1 0
51162 1 0
51163 1 0
52164 1 0
52165 1 0
52166 1 0
53167 1 1
57168 1 0
57169 1 0
58170 1 0
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59173 1 0
60174 1 0
60175 1 0
61176 1 0
61177 1 0
62178 1 0
62179 1 0
63180 1 0
63181 1 0
64182 1 0
64183 1 0
65184 1 0
65185 1 0
66186 1 0
66187 1 0
67188 1 0
67189 1 0
68190 1 0
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69192 1 0
69193 1 0
70194 1 0
70195 1 0
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72198 1 0
72199 1 0
72200 1 0
76201 1 0
76202 1 0
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78205 1 0
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79208 1 0
80209 1 0
80210 1 0
81211 1 0
81212 1 0
82213 1 0
82214 1 0
83215 1 0
83216 1 0
84217 1 0
84218 1 0
85219 1 0
85220 1 0
86221 1 0
86222 1 0
87223 1 0
87224 1 0
88225 1 0
88226 1 0
89227 1 0
89228 1 0
90229 1 0
90230 1 0
91231 1 0
91232 1 0
91233 1 0
M END
PDB for NP0023593 ((E)-(4,5-bis(heptadecanoyloxy)-6-(2-(heptadecanoyloxy)-3-(hexadec-9-enoyloxy)propoxy)-3-hydroxytetrahydro-2H-pyran-2-yl)methanesulfonic acid)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -4.123 -2.296 10.120 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.672 -1.991 9.775 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.094 -1.208 10.941 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.657 -0.848 10.741 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.358 -0.006 9.553 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.067 1.324 9.628 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.801 2.168 8.449 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.831 2.544 7.707 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.808 3.370 6.505 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.499 3.880 6.038 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.616 4.685 4.745 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.155 3.870 3.637 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.325 4.595 2.295 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.885 3.566 1.371 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.184 3.966 -0.027 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.760 2.783 -0.772 0.00 0.00 C+0 HETATM 17 O UNK 0 -4.013 2.558 -0.632 0.00 0.00 O+0 HETATM 18 O UNK 0 -2.059 1.931 -1.576 0.00 0.00 O+0 HETATM 19 C UNK 0 -2.708 0.819 -2.221 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.645 0.094 -3.027 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.001 -1.312 -3.311 0.00 0.00 C+0 HETATM 22 O UNK 0 -0.985 -2.152 -3.724 0.00 0.00 O+0 HETATM 23 C UNK 0 -1.470 -3.462 -3.839 0.00 0.00 C+0 HETATM 24 O UNK 0 -1.437 -3.790 -5.164 0.00 0.00 O+0 HETATM 25 C UNK 0 -0.689 -4.833 -5.580 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.440 -6.130 -5.831 0.00 0.00 C+0 HETATM 27 S UNK 0 -2.641 -5.774 -7.128 0.00 0.00 S+0 HETATM 28 O UNK 0 -3.571 -4.720 -6.563 0.00 0.00 O+0 HETATM 29 O UNK 0 -1.907 -5.261 -8.332 0.00 0.00 O+0 HETATM 30 O UNK 0 -3.533 -7.110 -7.531 0.00 0.00 O+0 HETATM 31 C UNK 0 0.654 -5.024 -4.926 0.00 0.00 C+0 HETATM 32 O UNK 0 0.907 -6.423 -4.902 0.00 0.00 O+0 HETATM 33 C UNK 0 0.742 -4.547 -3.539 0.00 0.00 C+0 HETATM 34 O UNK 0 1.299 -3.264 -3.316 0.00 0.00 O+0 HETATM 35 C UNK 0 2.198 -3.196 -2.233 0.00 0.00 C+0 HETATM 36 O UNK 0 2.508 -4.194 -1.565 0.00 0.00 O+0 HETATM 37 C UNK 0 2.762 -1.838 -1.903 0.00 0.00 C+0 HETATM 38 C UNK 0 3.505 -1.977 -0.619 0.00 0.00 C+0 HETATM 39 C UNK 0 3.950 -0.630 -0.062 0.00 0.00 C+0 HETATM 40 C UNK 0 2.690 0.228 0.153 0.00 0.00 C+0 HETATM 41 C UNK 0 1.739 -0.471 1.061 0.00 0.00 C+0 HETATM 42 C UNK 0 0.444 0.250 1.285 0.00 0.00 C+0 HETATM 43 C UNK 0 -0.456 -0.542 2.217 0.00 0.00 C+0 HETATM 44 C UNK 0 -1.785 0.091 2.429 0.00 0.00 C+0 HETATM 45 C UNK 0 -2.669 -0.696 3.386 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.022 0.022 3.524 0.00 0.00 C+0 HETATM 47 C UNK 0 -4.737 0.102 2.222 0.00 0.00 C+0 HETATM 48 C UNK 0 -6.068 0.821 2.313 0.00 0.00 C+0 HETATM 49 C UNK 0 -5.768 2.232 2.761 0.00 0.00 C+0 HETATM 50 C UNK 0 -7.072 3.000 2.836 0.00 0.00 C+0 HETATM 51 C UNK 0 -6.824 4.430 3.266 0.00 0.00 C+0 HETATM 52 C UNK 0 -8.116 5.210 3.322 0.00 0.00 C+0 HETATM 53 C UNK 0 -0.749 -4.438 -3.005 0.00 0.00 C+0 HETATM 54 O UNK 0 -0.641 -4.136 -1.623 0.00 0.00 O+0 HETATM 55 C UNK 0 -0.890 -5.126 -0.709 0.00 0.00 C+0 HETATM 56 O UNK 0 -1.217 -6.294 -1.157 0.00 0.00 O+0 HETATM 57 C UNK 0 -0.826 -5.020 0.769 0.00 0.00 C+0 HETATM 58 C UNK 0 0.598 -5.269 1.299 0.00 0.00 C+0 HETATM 59 C UNK 0 0.541 -5.263 2.793 0.00 0.00 C+0 HETATM 60 C UNK 0 1.798 -5.501 3.517 0.00 0.00 C+0 HETATM 61 C UNK 0 2.899 -4.515 3.437 0.00 0.00 C+0 HETATM 62 C UNK 0 2.531 -3.181 4.042 0.00 0.00 C+0 HETATM 63 C UNK 0 3.666 -2.166 4.019 0.00 0.00 C+0 HETATM 64 C UNK 0 3.172 -0.921 4.715 0.00 0.00 C+0 HETATM 65 C UNK 0 4.121 0.197 4.837 0.00 0.00 C+0 HETATM 66 C UNK 0 4.618 0.759 3.543 0.00 0.00 C+0 HETATM 67 C UNK 0 5.556 1.929 3.785 0.00 0.00 C+0 HETATM 68 C UNK 0 6.029 2.478 2.477 0.00 0.00 C+0 HETATM 69 C UNK 0 6.794 1.519 1.625 0.00 0.00 C+0 HETATM 70 C UNK 0 7.247 2.197 0.347 0.00 0.00 C+0 HETATM 71 C UNK 0 8.017 1.218 -0.494 0.00 0.00 C+0 HETATM 72 C UNK 0 8.500 1.860 -1.790 0.00 0.00 C+0 HETATM 73 O UNK 0 -1.125 0.898 -4.028 0.00 0.00 O+0 HETATM 74 C UNK 0 0.140 1.403 -4.085 0.00 0.00 C+0 HETATM 75 O UNK 0 0.924 1.087 -3.140 0.00 0.00 O+0 HETATM 76 C UNK 0 0.569 2.280 -5.198 0.00 0.00 C+0 HETATM 77 C UNK 0 2.033 2.344 -5.382 0.00 0.00 C+0 HETATM 78 C UNK 0 2.766 1.263 -6.029 0.00 0.00 C+0 HETATM 79 C UNK 0 2.583 -0.153 -5.679 0.00 0.00 C+0 HETATM 80 C UNK 0 1.336 -0.799 -6.144 0.00 0.00 C+0 HETATM 81 C UNK 0 1.280 -1.003 -7.682 0.00 0.00 C+0 HETATM 82 C UNK 0 -0.091 -1.585 -7.914 0.00 0.00 C+0 HETATM 83 C UNK 0 -1.244 -0.651 -7.837 0.00 0.00 C+0 HETATM 84 C UNK 0 -1.525 0.149 -9.056 0.00 0.00 C+0 HETATM 85 C UNK 0 -0.611 0.991 -9.759 0.00 0.00 C+0 HETATM 86 C UNK 0 0.053 2.193 -9.203 0.00 0.00 C+0 HETATM 87 C UNK 0 0.846 2.780 -10.383 0.00 0.00 C+0 HETATM 88 C UNK 0 1.602 4.006 -10.089 0.00 0.00 C+0 HETATM 89 C UNK 0 2.700 3.855 -9.054 0.00 0.00 C+0 HETATM 90 C UNK 0 3.739 2.850 -9.513 0.00 0.00 C+0 HETATM 91 C UNK 0 4.819 2.740 -8.490 0.00 0.00 C+0 HETATM 92 H UNK 0 -4.573 -1.508 10.752 0.00 0.00 H+0 HETATM 93 H UNK 0 -4.211 -3.243 10.706 0.00 0.00 H+0 HETATM 94 H UNK 0 -4.753 -2.433 9.225 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.163 -2.956 9.622 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.694 -1.393 8.845 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.768 -0.365 11.128 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.160 -1.885 11.828 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.069 -1.798 10.765 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.346 -0.292 11.671 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.575 -0.551 8.612 0.00 0.00 H+0 HETATM 102 H UNK 0 0.739 0.192 9.558 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.154 1.175 9.803 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.669 1.837 10.527 0.00 0.00 H+0 HETATM 105 H UNK 0 0.174 2.494 8.163 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.857 2.209 8.003 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.482 4.255 6.717 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.394 2.804 5.726 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.115 4.598 6.790 0.00 0.00 H+0 HETATM 110 H UNK 0 0.278 3.131 5.872 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.200 5.593 4.957 0.00 0.00 H+0 HETATM 112 H UNK 0 0.422 4.999 4.507 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.518 2.994 3.376 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.183 3.529 3.888 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.045 5.448 2.465 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.379 5.054 1.948 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.728 3.077 1.887 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.079 2.770 1.293 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.256 4.268 -0.554 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.955 4.768 0.001 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.260 0.184 -1.537 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.446 1.262 -2.944 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.777 0.013 -2.265 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.867 -1.323 -4.015 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.449 -1.732 -2.354 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.550 -3.407 -3.510 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.395 -4.550 -6.669 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.716 -6.853 -6.237 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.024 -6.498 -4.993 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.065 -7.402 -6.761 0.00 0.00 H+0 HETATM 131 H UNK 0 1.472 -4.524 -5.513 0.00 0.00 H+0 HETATM 132 H UNK 0 0.184 -6.870 -4.403 0.00 0.00 H+0 HETATM 133 H UNK 0 1.151 -5.332 -2.851 0.00 0.00 H+0 HETATM 134 H UNK 0 1.979 -1.086 -1.944 0.00 0.00 H+0 HETATM 135 H UNK 0 3.467 -1.626 -2.764 0.00 0.00 H+0 HETATM 136 H UNK 0 3.069 -2.652 0.123 0.00 0.00 H+0 HETATM 137 H UNK 0 4.487 -2.478 -0.900 0.00 0.00 H+0 HETATM 138 H UNK 0 4.606 -0.112 -0.737 0.00 0.00 H+0 HETATM 139 H UNK 0 4.385 -0.795 0.917 0.00 0.00 H+0 HETATM 140 H UNK 0 3.059 1.137 0.664 0.00 0.00 H+0 HETATM 141 H UNK 0 2.321 0.516 -0.829 0.00 0.00 H+0 HETATM 142 H UNK 0 2.268 -0.708 1.986 0.00 0.00 H+0 HETATM 143 H UNK 0 1.543 -1.477 0.585 0.00 0.00 H+0 HETATM 144 H UNK 0 0.690 1.240 1.709 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.055 0.434 0.315 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.587 -1.574 1.905 0.00 0.00 H+0 HETATM 147 H UNK 0 0.067 -0.562 3.205 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.266 0.133 1.414 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.767 1.100 2.821 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.223 -0.689 4.389 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.872 -1.668 2.949 0.00 0.00 H+0 HETATM 152 H UNK 0 -3.752 1.030 3.895 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.655 -0.458 4.266 0.00 0.00 H+0 HETATM 154 H UNK 0 -4.137 0.742 1.503 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.816 -0.872 1.694 0.00 0.00 H+0 HETATM 156 H UNK 0 -6.736 0.322 3.071 0.00 0.00 H+0 HETATM 157 H UNK 0 -6.554 0.864 1.333 0.00 0.00 H+0 HETATM 158 H UNK 0 -5.378 2.239 3.824 0.00 0.00 H+0 HETATM 159 H UNK 0 -5.118 2.769 2.063 0.00 0.00 H+0 HETATM 160 H UNK 0 -7.598 3.015 1.880 0.00 0.00 H+0 HETATM 161 H UNK 0 -7.719 2.531 3.584 0.00 0.00 H+0 HETATM 162 H UNK 0 -6.268 4.512 4.205 0.00 0.00 H+0 HETATM 163 H UNK 0 -6.173 4.926 2.486 0.00 0.00 H+0 HETATM 164 H UNK 0 -7.999 6.237 2.916 0.00 0.00 H+0 HETATM 165 H UNK 0 -8.538 5.305 4.324 0.00 0.00 H+0 HETATM 166 H UNK 0 -8.890 4.743 2.650 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.101 -5.447 -3.120 0.00 0.00 H+0 HETATM 168 H UNK 0 -1.470 -5.758 1.246 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.131 -4.011 1.131 0.00 0.00 H+0 HETATM 170 H UNK 0 1.176 -4.384 0.977 0.00 0.00 H+0 HETATM 171 H UNK 0 0.988 -6.208 0.887 0.00 0.00 H+0 HETATM 172 H UNK 0 -0.168 -6.097 3.078 0.00 0.00 H+0 HETATM 173 H UNK 0 -0.004 -4.343 3.118 0.00 0.00 H+0 HETATM 174 H UNK 0 2.176 -6.550 3.297 0.00 0.00 H+0 HETATM 175 H UNK 0 1.537 -5.588 4.620 0.00 0.00 H+0 HETATM 176 H UNK 0 3.735 -4.917 4.076 0.00 0.00 H+0 HETATM 177 H UNK 0 3.292 -4.322 2.424 0.00 0.00 H+0 HETATM 178 H UNK 0 2.200 -3.309 5.092 0.00 0.00 H+0 HETATM 179 H UNK 0 1.647 -2.726 3.515 0.00 0.00 H+0 HETATM 180 H UNK 0 4.513 -2.545 4.634 0.00 0.00 H+0 HETATM 181 H UNK 0 4.052 -1.996 3.012 0.00 0.00 H+0 HETATM 182 H UNK 0 2.939 -1.256 5.785 0.00 0.00 H+0 HETATM 183 H UNK 0 2.156 -0.617 4.346 0.00 0.00 H+0 HETATM 184 H UNK 0 3.669 1.049 5.428 0.00 0.00 H+0 HETATM 185 H UNK 0 5.001 -0.166 5.445 0.00 0.00 H+0 HETATM 186 H UNK 0 3.757 1.147 2.986 0.00 0.00 H+0 HETATM 187 H UNK 0 5.202 -0.018 3.028 0.00 0.00 H+0 HETATM 188 H UNK 0 4.942 2.729 4.268 0.00 0.00 H+0 HETATM 189 H UNK 0 6.426 1.646 4.412 0.00 0.00 H+0 HETATM 190 H UNK 0 5.146 2.809 1.849 0.00 0.00 H+0 HETATM 191 H UNK 0 6.629 3.410 2.596 0.00 0.00 H+0 HETATM 192 H UNK 0 6.175 0.669 1.330 0.00 0.00 H+0 HETATM 193 H UNK 0 7.712 1.132 2.127 0.00 0.00 H+0 HETATM 194 H UNK 0 7.965 3.021 0.598 0.00 0.00 H+0 HETATM 195 H UNK 0 6.449 2.651 -0.233 0.00 0.00 H+0 HETATM 196 H UNK 0 7.399 0.331 -0.776 0.00 0.00 H+0 HETATM 197 H UNK 0 8.916 0.843 0.031 0.00 0.00 H+0 HETATM 198 H UNK 0 9.346 2.578 -1.608 0.00 0.00 H+0 HETATM 199 H UNK 0 8.885 1.091 -2.490 0.00 0.00 H+0 HETATM 200 H UNK 0 7.689 2.398 -2.307 0.00 0.00 H+0 HETATM 201 H UNK 0 0.204 3.319 -4.903 0.00 0.00 H+0 HETATM 202 H UNK 0 0.009 2.016 -6.120 0.00 0.00 H+0 HETATM 203 H UNK 0 2.489 2.517 -4.318 0.00 0.00 H+0 HETATM 204 H UNK 0 2.310 3.366 -5.832 0.00 0.00 H+0 HETATM 205 H UNK 0 2.677 1.425 -7.153 0.00 0.00 H+0 HETATM 206 H UNK 0 3.888 1.474 -5.872 0.00 0.00 H+0 HETATM 207 H UNK 0 2.658 -0.297 -4.584 0.00 0.00 H+0 HETATM 208 H UNK 0 3.452 -0.786 -6.068 0.00 0.00 H+0 HETATM 209 H UNK 0 0.402 -0.373 -5.884 0.00 0.00 H+0 HETATM 210 H UNK 0 1.381 -1.871 -5.772 0.00 0.00 H+0 HETATM 211 H UNK 0 1.539 -0.127 -8.240 0.00 0.00 H+0 HETATM 212 H UNK 0 2.002 -1.817 -7.954 0.00 0.00 H+0 HETATM 213 H UNK 0 -0.138 -2.157 -8.874 0.00 0.00 H+0 HETATM 214 H UNK 0 -0.240 -2.329 -7.082 0.00 0.00 H+0 HETATM 215 H UNK 0 -1.079 0.073 -7.010 0.00 0.00 H+0 HETATM 216 H UNK 0 -2.188 -1.197 -7.503 0.00 0.00 H+0 HETATM 217 H UNK 0 -2.428 0.812 -8.747 0.00 0.00 H+0 HETATM 218 H UNK 0 -2.014 -0.601 -9.787 0.00 0.00 H+0 HETATM 219 H UNK 0 -1.149 1.358 -10.709 0.00 0.00 H+0 HETATM 220 H UNK 0 0.258 0.392 -10.250 0.00 0.00 H+0 HETATM 221 H UNK 0 -0.701 2.974 -8.939 0.00 0.00 H+0 HETATM 222 H UNK 0 0.750 2.061 -8.393 0.00 0.00 H+0 HETATM 223 H UNK 0 1.482 1.958 -10.784 0.00 0.00 H+0 HETATM 224 H UNK 0 0.077 3.022 -11.164 0.00 0.00 H+0 HETATM 225 H UNK 0 0.922 4.796 -9.678 0.00 0.00 H+0 HETATM 226 H UNK 0 2.086 4.455 -11.009 0.00 0.00 H+0 HETATM 227 H UNK 0 2.211 3.530 -8.133 0.00 0.00 H+0 HETATM 228 H UNK 0 3.176 4.844 -8.894 0.00 0.00 H+0 HETATM 229 H UNK 0 4.156 3.192 -10.466 0.00 0.00 H+0 HETATM 230 H UNK 0 3.214 1.868 -9.601 0.00 0.00 H+0 HETATM 231 H UNK 0 4.587 3.284 -7.556 0.00 0.00 H+0 HETATM 232 H UNK 0 4.997 1.673 -8.219 0.00 0.00 H+0 HETATM 233 H UNK 0 5.800 3.130 -8.870 0.00 0.00 H+0 CONECT 1 2 92 93 94 CONECT 2 1 3 95 96 CONECT 3 2 4 97 98 CONECT 4 3 5 99 100 CONECT 5 4 6 101 102 CONECT 6 5 7 103 104 CONECT 7 6 8 105 CONECT 8 7 9 106 CONECT 9 8 10 107 108 CONECT 10 9 11 109 110 CONECT 11 10 12 111 112 CONECT 12 11 13 113 114 CONECT 13 12 14 115 116 CONECT 14 13 15 117 118 CONECT 15 14 16 119 120 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 CONECT 19 18 20 121 122 CONECT 20 19 21 73 123 CONECT 21 20 22 124 125 CONECT 22 21 23 CONECT 23 22 24 53 126 CONECT 24 23 25 CONECT 25 24 26 31 127 CONECT 26 25 27 128 129 CONECT 27 26 28 29 30 CONECT 28 27 CONECT 29 27 CONECT 30 27 130 CONECT 31 25 32 33 131 CONECT 32 31 132 CONECT 33 31 34 53 133 CONECT 34 33 35 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 134 135 CONECT 38 37 39 136 137 CONECT 39 38 40 138 139 CONECT 40 39 41 140 141 CONECT 41 40 42 142 143 CONECT 42 41 43 144 145 CONECT 43 42 44 146 147 CONECT 44 43 45 148 149 CONECT 45 44 46 150 151 CONECT 46 45 47 152 153 CONECT 47 46 48 154 155 CONECT 48 47 49 156 157 CONECT 49 48 50 158 159 CONECT 50 49 51 160 161 CONECT 51 50 52 162 163 CONECT 52 51 164 165 166 CONECT 53 33 54 23 167 CONECT 54 53 55 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 168 169 CONECT 58 57 59 170 171 CONECT 59 58 60 172 173 CONECT 60 59 61 174 175 CONECT 61 60 62 176 177 CONECT 62 61 63 178 179 CONECT 63 62 64 180 181 CONECT 64 63 65 182 183 CONECT 65 64 66 184 185 CONECT 66 65 67 186 187 CONECT 67 66 68 188 189 CONECT 68 67 69 190 191 CONECT 69 68 70 192 193 CONECT 70 69 71 194 195 CONECT 71 70 72 196 197 CONECT 72 71 198 199 200 CONECT 73 20 74 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 77 201 202 CONECT 77 76 78 203 204 CONECT 78 77 79 205 206 CONECT 79 78 80 207 208 CONECT 80 79 81 209 210 CONECT 81 80 82 211 212 CONECT 82 81 83 213 214 CONECT 83 82 84 215 216 CONECT 84 83 85 217 218 CONECT 85 84 86 219 220 CONECT 86 85 87 221 222 CONECT 87 86 88 223 224 CONECT 88 87 89 225 226 CONECT 89 88 90 227 228 CONECT 90 89 91 229 230 CONECT 91 90 231 232 233 CONECT 92 1 CONECT 93 1 CONECT 94 1 CONECT 95 2 CONECT 96 2 CONECT 97 3 CONECT 98 3 CONECT 99 4 CONECT 100 4 CONECT 101 5 CONECT 102 5 CONECT 103 6 CONECT 104 6 CONECT 105 7 CONECT 106 8 CONECT 107 9 CONECT 108 9 CONECT 109 10 CONECT 110 10 CONECT 111 11 CONECT 112 11 CONECT 113 12 CONECT 114 12 CONECT 115 13 CONECT 116 13 CONECT 117 14 CONECT 118 14 CONECT 119 15 CONECT 120 15 CONECT 121 19 CONECT 122 19 CONECT 123 20 CONECT 124 21 CONECT 125 21 CONECT 126 23 CONECT 127 25 CONECT 128 26 CONECT 129 26 CONECT 130 30 CONECT 131 31 CONECT 132 32 CONECT 133 33 CONECT 134 37 CONECT 135 37 CONECT 136 38 CONECT 137 38 CONECT 138 39 CONECT 139 39 CONECT 140 40 CONECT 141 40 CONECT 142 41 CONECT 143 41 CONECT 144 42 CONECT 145 42 CONECT 146 43 CONECT 147 43 CONECT 148 44 CONECT 149 44 CONECT 150 45 CONECT 151 45 CONECT 152 46 CONECT 153 46 CONECT 154 47 CONECT 155 47 CONECT 156 48 CONECT 157 48 CONECT 158 49 CONECT 159 49 CONECT 160 50 CONECT 161 50 CONECT 162 51 CONECT 163 51 CONECT 164 52 CONECT 165 52 CONECT 166 52 CONECT 167 53 CONECT 168 57 CONECT 169 57 CONECT 170 58 CONECT 171 58 CONECT 172 59 CONECT 173 59 CONECT 174 60 CONECT 175 60 CONECT 176 61 CONECT 177 61 CONECT 178 62 CONECT 179 62 CONECT 180 63 CONECT 181 63 CONECT 182 64 CONECT 183 64 CONECT 184 65 CONECT 185 65 CONECT 186 66 CONECT 187 66 CONECT 188 67 CONECT 189 67 CONECT 190 68 CONECT 191 68 CONECT 192 69 CONECT 193 69 CONECT 194 70 CONECT 195 70 CONECT 196 71 CONECT 197 71 CONECT 198 72 CONECT 199 72 CONECT 200 72 CONECT 201 76 CONECT 202 76 CONECT 203 77 CONECT 204 77 CONECT 205 78 CONECT 206 78 CONECT 207 79 CONECT 208 79 CONECT 209 80 CONECT 210 80 CONECT 211 81 CONECT 212 81 CONECT 213 82 CONECT 214 82 CONECT 215 83 CONECT 216 83 CONECT 217 84 CONECT 218 84 CONECT 219 85 CONECT 220 85 CONECT 221 86 CONECT 222 86 CONECT 223 87 CONECT 224 87 CONECT 225 88 CONECT 226 88 CONECT 227 89 CONECT 228 89 CONECT 229 90 CONECT 230 90 CONECT 231 91 CONECT 232 91 CONECT 233 91 MASTER 0 0 0 0 0 0 0 0 233 0 466 0 END 3D PDB for NP0023593 ((E)-(4,5-bis(heptadecanoyloxy)-6-(2-(heptadecanoyloxy)-3-(hexadec-9-enoyloxy)propoxy)-3-hydroxytetrahydro-2H-pyran-2-yl)methanesulfonic acid)SMILES for NP0023593 ((E)-(4,5-bis(heptadecanoyloxy)-6-(2-(heptadecanoyloxy)-3-(hexadec-9-enoyloxy)propoxy)-3-hydroxytetrahydro-2H-pyran-2-yl)methanesulfonic acid)[H]O[C@@]1([H])[C@]([H])(O[C@]([H])(OC([H])([H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]1([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[S](=O)(=O)O[H] INCHI for NP0023593 ((E)-(4,5-bis(heptadecanoyloxy)-6-(2-(heptadecanoyloxy)-3-(hexadec-9-enoyloxy)propoxy)-3-hydroxytetrahydro-2H-pyran-2-yl)methanesulfonic acid)InChI=1S/C76H142O14S/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-70(78)87-67(64-85-69(77)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)65-86-76-75(90-72(80)63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)74(73(81)68(88-76)66-91(82,83)84)89-71(79)62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h28,32,67-68,73-76,81H,5-27,29-31,33-66H2,1-4H3,(H,82,83,84)/b32-28+/t67-,68+,73-,74+,75+,76-/m0/s1 Structure for NP0023593 ((E)-(4,5-bis(heptadecanoyloxy)-6-(2-(heptadecanoyloxy)-3-(hexadec-9-enoyloxy)propoxy)-3-hydroxytetrahydro-2H-pyran-2-yl)methanesulfonic acid)
3D Structure for NP0023593 ((E)-(4,5-bis(heptadecanoyloxy)-6-(2-(heptadecanoyloxy)-3-(hexadec-9-enoyloxy)propoxy)-3-hydroxytetrahydro-2H-pyran-2-yl)methanesulfonic acid) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C76H142O14S | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1312.0200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1311.01203 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(2S,3R,4R,5R,6S)-4,5-bis(heptadecanoyloxy)-6-[(2R)-2-(heptadecanoyloxy)-3-[(9E)-hexadec-9-enoyloxy]propoxy]-3-hydroxyoxan-2-yl]methanesulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(2S,3R,4R,5R,6S)-4,5-bis(heptadecanoyloxy)-6-[(2R)-2-(heptadecanoyloxy)-3-[(9E)-hexadec-9-enoyloxy]propoxy]-3-hydroxyoxan-2-yl]methanesulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCCCCC(=O)OC(COC1OC(CS(O)(=O)=O)C(O)C(OC(=O)CCCCCCCCCCCCCCCC)C1OC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCC\C=C\CCCCCC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C76H142O14S/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-70(78)87-67(64-85-69(77)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)65-86-76-75(90-72(80)63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)74(73(81)68(88-76)66-91(82,83)84)89-71(79)62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h28,32,67-68,73-76,81H,5-27,29-31,33-66H2,1-4H3,(H,82,83,84)/b32-28+ | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QSPSUWAZPXEFIJ-VEWQFJOQSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA018353 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444384 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588205 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
