Showing NP-Card for (3-hydroxy-6-(3-(oleoyloxy)-2-(palmitoyloxy)propoxy)-4,5-bis(palmitoyloxy)tetrahydro-2H-pyran-2-yl)methanesulfonic acid (NP0023592)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:39:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:42:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023592 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (3-hydroxy-6-(3-(oleoyloxy)-2-(palmitoyloxy)propoxy)-4,5-bis(palmitoyloxy)tetrahydro-2H-pyran-2-yl)methanesulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (3-hydroxy-6-(3-(oleoyloxy)-2-(palmitoyloxy)propoxy)-4,5-bis(palmitoyloxy)tetrahydro-2H-pyran-2-yl)methanesulfonic acid is found in Cyanobacterium. It was first documented in 1997 (PMID: 9428159). Based on a literature review very few articles have been published on (3-hydroxy-6-(3-(oleoyloxy)-2-(palmitoyloxy)propoxy)-4,5-bis(palmitoyloxy)tetrahydro-2H-pyran-2-yl)methanesulfonic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023592 ((3-hydroxy-6-(3-(oleoyloxy)-2-(palmitoyloxy)propoxy)-4,5-bis(palmitoyloxy)tetrahydro-2H-pyran-2-yl)methanesulfonic acid)
Mrv1652307042108193D
230230 0 0 0 0 999 V2000
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M END
3D MOL for NP0023592 ((3-hydroxy-6-(3-(oleoyloxy)-2-(palmitoyloxy)propoxy)-4,5-bis(palmitoyloxy)tetrahydro-2H-pyran-2-yl)methanesulfonic acid)
RDKit 3D
230230 0 0 0 0 0 0 0 0999 V2000
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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
22 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
54 25 1 0
1 91 1 0
1 92 1 0
1 93 1 0
2 94 1 0
2 95 1 0
3 96 1 0
3 97 1 0
4 98 1 0
4 99 1 0
5100 1 0
5101 1 0
6102 1 0
6103 1 0
7104 1 0
7105 1 0
8106 1 0
8107 1 0
9108 1 0
10109 1 0
11110 1 0
11111 1 0
12112 1 0
12113 1 0
13114 1 0
13115 1 0
14116 1 0
14117 1 0
15118 1 0
15119 1 0
16120 1 0
16121 1 0
17122 1 0
17123 1 0
21124 1 0
21125 1 0
22126 1 1
23127 1 0
23128 1 0
25129 1 1
27130 1 6
28131 1 0
28132 1 0
32133 1 0
33134 1 6
34135 1 0
35136 1 1
39137 1 0
39138 1 0
40139 1 0
40140 1 0
41141 1 0
41142 1 0
42143 1 0
42144 1 0
43145 1 0
43146 1 0
44147 1 0
44148 1 0
45149 1 0
45150 1 0
46151 1 0
46152 1 0
47153 1 0
47154 1 0
48155 1 0
48156 1 0
49157 1 0
49158 1 0
50159 1 0
50160 1 0
51161 1 0
51162 1 0
52163 1 0
52164 1 0
53165 1 0
53166 1 0
53167 1 0
54168 1 6
58169 1 0
58170 1 0
59171 1 0
59172 1 0
60173 1 0
60174 1 0
61175 1 0
61176 1 0
62177 1 0
62178 1 0
63179 1 0
63180 1 0
64181 1 0
64182 1 0
65183 1 0
65184 1 0
66185 1 0
66186 1 0
67187 1 0
67188 1 0
68189 1 0
68190 1 0
69191 1 0
69192 1 0
70193 1 0
70194 1 0
71195 1 0
71196 1 0
72197 1 0
72198 1 0
72199 1 0
76200 1 0
76201 1 0
77202 1 0
77203 1 0
78204 1 0
78205 1 0
79206 1 0
79207 1 0
80208 1 0
80209 1 0
81210 1 0
81211 1 0
82212 1 0
82213 1 0
83214 1 0
83215 1 0
84216 1 0
84217 1 0
85218 1 0
85219 1 0
86220 1 0
86221 1 0
87222 1 0
87223 1 0
88224 1 0
88225 1 0
89226 1 0
89227 1 0
90228 1 0
90229 1 0
90230 1 0
M END
3D SDF for NP0023592 ((3-hydroxy-6-(3-(oleoyloxy)-2-(palmitoyloxy)propoxy)-4,5-bis(palmitoyloxy)tetrahydro-2H-pyran-2-yl)methanesulfonic acid)
Mrv1652307042108193D
230230 0 0 0 0 999 V2000
0.0953 -8.7505 -7.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.1448 8.3110 2.7509 S 0 0 1 0 0 6 0 0 0 0 0 0
3.6682 8.4078 2.6740 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.4241 4.2959 3.3233 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8409 4.5591 4.6083 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1941 3.4327 3.2388 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2608 2.1489 3.7343 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3328 1.6837 4.6796 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4692 2.5252 5.0163 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3107 0.3395 5.2678 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9457 0.1549 5.9556 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9244 0.2210 4.8778 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4993 0.1096 5.2652 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0386 1.1266 6.2071 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.1869 1.7525 7.3432 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.0261 -0.1829 9.5633 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0608 -1.5464 10.2058 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.6511 -4.9190 9.0782 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7113 -6.2756 9.7413 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8250 3.4661 1.7091 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1290 2.2459 1.4732 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7406 1.2112 0.7967 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9372 1.4760 0.3923 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2471 -0.1223 0.4773 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1278 -0.6413 1.2675 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7798 -0.0823 1.2212 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0809 -0.2349 0.0557 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1911 0.2909 -1.2855 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9957 -0.2321 -2.1532 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8819 0.2011 -3.5615 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.7938 5.7969 -3.7034 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6647 6.2177 -5.1357 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.2728 8.0721 -4.6415 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5031 4.6313 -1.8832 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1013 3.5119 -2.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3692 2.6414 -1.4203 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5110 3.1114 -3.6881 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1381 3.9937 -4.8028 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7122 3.4092 -6.1020 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1514 2.0346 -6.3045 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6753 1.3922 -7.5867 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1624 1.2657 -7.6139 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7408 0.5357 -6.4603 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.9308 -3.1802 -7.0847 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.5102 -3.6645 -4.6136 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2337 -3.3235 -3.9352 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2009 -4.4095 -3.9055 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9920 -3.8250 -3.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0942 -9.5798 -6.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0123 -8.6893 -8.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1382 -4.5855 -6.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4368 4.0859 0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.6878 6.6438 3.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2236 9.4486 1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.3558 4.0359 3.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
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62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
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68 69 1 0 0 0 0
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70 71 1 0 0 0 0
71 72 1 0 0 0 0
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84 85 1 0 0 0 0
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12112 1 0 0 0 0
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13114 1 0 0 0 0
13115 1 0 0 0 0
14116 1 0 0 0 0
14117 1 0 0 0 0
15118 1 0 0 0 0
15119 1 0 0 0 0
16120 1 0 0 0 0
16121 1 0 0 0 0
17122 1 0 0 0 0
17123 1 0 0 0 0
21124 1 0 0 0 0
21125 1 0 0 0 0
22126 1 1 0 0 0
23127 1 0 0 0 0
23128 1 0 0 0 0
25129 1 1 0 0 0
27130 1 6 0 0 0
28131 1 0 0 0 0
28132 1 0 0 0 0
32133 1 0 0 0 0
33134 1 6 0 0 0
34135 1 0 0 0 0
35136 1 1 0 0 0
39137 1 0 0 0 0
39138 1 0 0 0 0
40139 1 0 0 0 0
40140 1 0 0 0 0
41141 1 0 0 0 0
41142 1 0 0 0 0
42143 1 0 0 0 0
42144 1 0 0 0 0
43145 1 0 0 0 0
43146 1 0 0 0 0
44147 1 0 0 0 0
44148 1 0 0 0 0
45149 1 0 0 0 0
45150 1 0 0 0 0
46151 1 0 0 0 0
46152 1 0 0 0 0
47153 1 0 0 0 0
47154 1 0 0 0 0
48155 1 0 0 0 0
48156 1 0 0 0 0
49157 1 0 0 0 0
49158 1 0 0 0 0
50159 1 0 0 0 0
50160 1 0 0 0 0
51161 1 0 0 0 0
51162 1 0 0 0 0
52163 1 0 0 0 0
52164 1 0 0 0 0
53165 1 0 0 0 0
53166 1 0 0 0 0
53167 1 0 0 0 0
54168 1 6 0 0 0
58169 1 0 0 0 0
58170 1 0 0 0 0
59171 1 0 0 0 0
59172 1 0 0 0 0
60173 1 0 0 0 0
60174 1 0 0 0 0
61175 1 0 0 0 0
61176 1 0 0 0 0
62177 1 0 0 0 0
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63179 1 0 0 0 0
63180 1 0 0 0 0
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68189 1 0 0 0 0
68190 1 0 0 0 0
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72198 1 0 0 0 0
72199 1 0 0 0 0
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76201 1 0 0 0 0
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88225 1 0 0 0 0
89226 1 0 0 0 0
89227 1 0 0 0 0
90228 1 0 0 0 0
90229 1 0 0 0 0
90230 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023592
> <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])[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])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])[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])[H])C([H])([H])[S](=O)(=O)O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C75H140O14S/c1-5-9-13-17-21-25-29-33-34-38-39-43-47-51-55-59-68(76)84-63-66(86-69(77)60-56-52-48-44-40-35-30-26-22-18-14-10-6-2)64-85-75-74(89-71(79)62-58-54-50-46-42-37-32-28-24-20-16-12-8-4)73(72(80)67(87-75)65-90(81,82)83)88-70(78)61-57-53-49-45-41-36-31-27-23-19-15-11-7-3/h33-34,66-67,72-75,80H,5-32,35-65H2,1-4H3,(H,81,82,83)/b34-33-/t66-,67+,72-,73+,74-,75-/m1/s1
> <INCHI_KEY>
UXARMGCJBBHBIG-YHZPTAEISA-N
> <FORMULA>
C75H140O14S
> <MOLECULAR_WEIGHT>
1297.99
> <EXACT_MASS>
1296.996380362
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
230
> <JCHEM_AVERAGE_POLARIZABILITY>
156.88049549365843
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-4,5-bis(hexadecanoyloxy)-6-[(2S)-2-(hexadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propoxy]-3-hydroxyoxan-2-yl]methanesulfonic acid
> <JCHEM_LOGP>
24.311974331666665
> <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>
366.00759999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
71
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-4,5-bis(hexadecanoyloxy)-6-[(2S)-2-(hexadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propoxy]-3-hydroxyoxan-2-yl]methanesulfonic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023592 ((3-hydroxy-6-(3-(oleoyloxy)-2-(palmitoyloxy)propoxy)-4,5-bis(palmitoyloxy)tetrahydro-2H-pyran-2-yl)methanesulfonic acid)
RDKit 3D
230230 0 0 0 0 0 0 0 0999 V2000
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M END
PDB for NP0023592 ((3-hydroxy-6-(3-(oleoyloxy)-2-(palmitoyloxy)propoxy)-4,5-bis(palmitoyloxy)tetrahydro-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 0.095 -8.751 -7.580 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.196 -7.474 -6.788 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.396 -6.368 -7.785 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.710 -5.033 -7.134 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.967 -5.158 -6.311 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.336 -3.832 -5.656 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.592 -4.033 -4.864 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.046 -2.722 -4.206 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.294 -3.007 -3.488 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.487 -2.821 -2.228 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.486 -2.279 -1.276 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.151 -1.041 -0.697 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.379 -0.306 0.342 0.00 0.00 C+0 HETATM 14 C UNK 0 -5.244 0.858 0.772 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.727 1.732 1.822 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.475 2.506 1.617 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.541 3.453 0.432 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.414 4.333 0.283 0.00 0.00 C+0 HETATM 19 O UNK 0 -2.611 5.544 0.710 0.00 0.00 O+0 HETATM 20 O UNK 0 -1.140 4.150 -0.224 0.00 0.00 O+0 HETATM 21 C UNK 0 -0.234 5.274 -0.204 0.00 0.00 C+0 HETATM 22 C UNK 0 1.136 5.014 -0.598 0.00 0.00 C+0 HETATM 23 C UNK 0 2.134 6.041 -0.083 0.00 0.00 C+0 HETATM 24 O UNK 0 3.323 5.428 0.267 0.00 0.00 O+0 HETATM 25 C UNK 0 3.200 4.741 1.484 0.00 0.00 C+0 HETATM 26 O UNK 0 3.706 5.700 2.469 0.00 0.00 O+0 HETATM 27 C UNK 0 5.093 5.604 2.571 0.00 0.00 C+0 HETATM 28 C UNK 0 5.570 6.728 3.439 0.00 0.00 C+0 HETATM 29 S UNK 0 5.145 8.311 2.751 0.00 0.00 S+0 HETATM 30 O UNK 0 3.668 8.408 2.674 0.00 0.00 O+0 HETATM 31 O UNK 0 5.675 9.350 3.726 0.00 0.00 O+0 HETATM 32 O UNK 0 5.818 8.527 1.239 0.00 0.00 O+0 HETATM 33 C UNK 0 5.424 4.296 3.323 0.00 0.00 C+0 HETATM 34 O UNK 0 5.841 4.559 4.608 0.00 0.00 O+0 HETATM 35 C UNK 0 4.194 3.433 3.239 0.00 0.00 C+0 HETATM 36 O UNK 0 4.261 2.149 3.734 0.00 0.00 O+0 HETATM 37 C UNK 0 3.333 1.684 4.680 0.00 0.00 C+0 HETATM 38 O UNK 0 2.469 2.525 5.016 0.00 0.00 O+0 HETATM 39 C UNK 0 3.311 0.340 5.268 0.00 0.00 C+0 HETATM 40 C UNK 0 1.946 0.155 5.956 0.00 0.00 C+0 HETATM 41 C UNK 0 0.924 0.221 4.878 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.499 0.110 5.265 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.039 1.127 6.207 0.00 0.00 C+0 HETATM 44 C UNK 0 -2.525 0.786 6.378 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.187 1.753 7.343 0.00 0.00 C+0 HETATM 46 C UNK 0 -2.569 1.686 8.712 0.00 0.00 C+0 HETATM 47 C UNK 0 -2.657 0.340 9.355 0.00 0.00 C+0 HETATM 48 C UNK 0 -4.026 -0.183 9.563 0.00 0.00 C+0 HETATM 49 C UNK 0 -4.061 -1.546 10.206 0.00 0.00 C+0 HETATM 50 C UNK 0 -3.338 -2.573 9.350 0.00 0.00 C+0 HETATM 51 C UNK 0 -3.380 -3.940 9.987 0.00 0.00 C+0 HETATM 52 C UNK 0 -2.651 -4.919 9.078 0.00 0.00 C+0 HETATM 53 C UNK 0 -2.711 -6.276 9.741 0.00 0.00 C+0 HETATM 54 C UNK 0 3.825 3.466 1.709 0.00 0.00 C+0 HETATM 55 O UNK 0 3.129 2.246 1.473 0.00 0.00 O+0 HETATM 56 C UNK 0 3.741 1.211 0.797 0.00 0.00 C+0 HETATM 57 O UNK 0 4.937 1.476 0.392 0.00 0.00 O+0 HETATM 58 C UNK 0 3.247 -0.122 0.477 0.00 0.00 C+0 HETATM 59 C UNK 0 2.128 -0.641 1.268 0.00 0.00 C+0 HETATM 60 C UNK 0 0.780 -0.082 1.221 0.00 0.00 C+0 HETATM 61 C UNK 0 -0.081 -0.235 0.056 0.00 0.00 C+0 HETATM 62 C UNK 0 0.191 0.291 -1.286 0.00 0.00 C+0 HETATM 63 C UNK 0 -0.996 -0.232 -2.153 0.00 0.00 C+0 HETATM 64 C UNK 0 -0.882 0.201 -3.562 0.00 0.00 C+0 HETATM 65 C UNK 0 -0.962 1.657 -3.846 0.00 0.00 C+0 HETATM 66 C UNK 0 -2.305 2.282 -3.456 0.00 0.00 C+0 HETATM 67 C UNK 0 -2.277 3.775 -3.821 0.00 0.00 C+0 HETATM 68 C UNK 0 -3.602 4.337 -3.442 0.00 0.00 C+0 HETATM 69 C UNK 0 -3.794 5.797 -3.703 0.00 0.00 C+0 HETATM 70 C UNK 0 -3.665 6.218 -5.136 0.00 0.00 C+0 HETATM 71 C UNK 0 -3.900 7.721 -5.171 0.00 0.00 C+0 HETATM 72 C UNK 0 -5.273 8.072 -4.641 0.00 0.00 C+0 HETATM 73 O UNK 0 1.503 4.631 -1.883 0.00 0.00 O+0 HETATM 74 C UNK 0 2.101 3.512 -2.321 0.00 0.00 C+0 HETATM 75 O UNK 0 2.369 2.641 -1.420 0.00 0.00 O+0 HETATM 76 C UNK 0 2.511 3.111 -3.688 0.00 0.00 C+0 HETATM 77 C UNK 0 2.138 3.994 -4.803 0.00 0.00 C+0 HETATM 78 C UNK 0 2.712 3.409 -6.102 0.00 0.00 C+0 HETATM 79 C UNK 0 2.151 2.035 -6.305 0.00 0.00 C+0 HETATM 80 C UNK 0 2.675 1.392 -7.587 0.00 0.00 C+0 HETATM 81 C UNK 0 4.162 1.266 -7.614 0.00 0.00 C+0 HETATM 82 C UNK 0 4.741 0.536 -6.460 0.00 0.00 C+0 HETATM 83 C UNK 0 4.238 -0.863 -6.235 0.00 0.00 C+0 HETATM 84 C UNK 0 4.470 -1.822 -7.337 0.00 0.00 C+0 HETATM 85 C UNK 0 3.931 -3.180 -7.085 0.00 0.00 C+0 HETATM 86 C UNK 0 4.484 -4.037 -6.027 0.00 0.00 C+0 HETATM 87 C UNK 0 4.510 -3.664 -4.614 0.00 0.00 C+0 HETATM 88 C UNK 0 3.234 -3.324 -3.935 0.00 0.00 C+0 HETATM 89 C UNK 0 2.201 -4.410 -3.906 0.00 0.00 C+0 HETATM 90 C UNK 0 0.992 -3.825 -3.157 0.00 0.00 C+0 HETATM 91 H UNK 0 0.094 -9.580 -6.835 0.00 0.00 H+0 HETATM 92 H UNK 0 1.012 -8.689 -8.167 0.00 0.00 H+0 HETATM 93 H UNK 0 -0.800 -8.940 -8.226 0.00 0.00 H+0 HETATM 94 H UNK 0 0.611 -7.285 -6.068 0.00 0.00 H+0 HETATM 95 H UNK 0 -1.176 -7.665 -6.268 0.00 0.00 H+0 HETATM 96 H UNK 0 0.544 -6.262 -8.364 0.00 0.00 H+0 HETATM 97 H UNK 0 -1.262 -6.625 -8.429 0.00 0.00 H+0 HETATM 98 H UNK 0 0.138 -4.585 -6.601 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.972 -4.312 -7.964 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.839 -5.900 -5.489 0.00 0.00 H+0 HETATM 101 H UNK 0 -2.797 -5.416 -7.005 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.515 -3.507 -4.994 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.469 -3.061 -6.435 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.413 -4.291 -5.585 0.00 0.00 H+0 HETATM 105 H UNK 0 -3.476 -4.835 -4.105 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.250 -2.240 -3.656 0.00 0.00 H+0 HETATM 107 H UNK 0 -4.270 -2.039 -5.079 0.00 0.00 H+0 HETATM 108 H UNK 0 -6.120 -3.418 -4.124 0.00 0.00 H+0 HETATM 109 H UNK 0 -6.497 -3.098 -1.840 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.430 -3.012 -0.417 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.507 -2.068 -1.690 0.00 0.00 H+0 HETATM 112 H UNK 0 -6.143 -1.347 -0.295 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.328 -0.351 -1.547 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.386 0.011 0.053 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.243 -1.021 1.204 0.00 0.00 H+0 HETATM 116 H UNK 0 -5.458 1.429 -0.162 0.00 0.00 H+0 HETATM 117 H UNK 0 -6.218 0.391 1.108 0.00 0.00 H+0 HETATM 118 H UNK 0 -5.553 2.459 2.135 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.655 1.093 2.768 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.368 3.179 2.520 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.621 1.833 1.506 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.652 2.795 -0.460 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.530 4.004 0.494 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.719 6.090 -0.806 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.229 5.588 0.888 0.00 0.00 H+0 HETATM 126 H UNK 0 1.437 4.086 0.082 0.00 0.00 H+0 HETATM 127 H UNK 0 1.682 6.596 0.788 0.00 0.00 H+0 HETATM 128 H UNK 0 2.302 6.848 -0.840 0.00 0.00 H+0 HETATM 129 H UNK 0 2.129 4.767 1.765 0.00 0.00 H+0 HETATM 130 H UNK 0 5.618 5.677 1.611 0.00 0.00 H+0 HETATM 131 H UNK 0 5.183 6.602 4.458 0.00 0.00 H+0 HETATM 132 H UNK 0 6.688 6.644 3.480 0.00 0.00 H+0 HETATM 133 H UNK 0 6.224 9.449 1.203 0.00 0.00 H+0 HETATM 134 H UNK 0 6.241 3.818 2.755 0.00 0.00 H+0 HETATM 135 H UNK 0 6.833 4.717 4.617 0.00 0.00 H+0 HETATM 136 H UNK 0 3.356 4.036 3.707 0.00 0.00 H+0 HETATM 137 H UNK 0 4.098 0.325 6.083 0.00 0.00 H+0 HETATM 138 H UNK 0 3.493 -0.456 4.537 0.00 0.00 H+0 HETATM 139 H UNK 0 1.822 0.860 6.781 0.00 0.00 H+0 HETATM 140 H UNK 0 1.973 -0.865 6.435 0.00 0.00 H+0 HETATM 141 H UNK 0 1.117 -0.741 4.260 0.00 0.00 H+0 HETATM 142 H UNK 0 1.122 1.010 4.138 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.772 -0.903 5.661 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.099 0.193 4.310 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.499 1.019 7.168 0.00 0.00 H+0 HETATM 146 H UNK 0 -1.014 2.154 5.802 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.588 -0.260 6.669 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.955 0.872 5.361 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.965 2.765 6.941 0.00 0.00 H+0 HETATM 150 H UNK 0 -4.283 1.659 7.332 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.526 2.038 8.617 0.00 0.00 H+0 HETATM 152 H UNK 0 -3.096 2.421 9.353 0.00 0.00 H+0 HETATM 153 H UNK 0 -2.111 -0.364 8.673 0.00 0.00 H+0 HETATM 154 H UNK 0 -2.106 0.316 10.313 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.639 -0.267 8.648 0.00 0.00 H+0 HETATM 156 H UNK 0 -4.622 0.491 10.246 0.00 0.00 H+0 HETATM 157 H UNK 0 -5.100 -1.927 10.313 0.00 0.00 H+0 HETATM 158 H UNK 0 -3.631 -1.525 11.238 0.00 0.00 H+0 HETATM 159 H UNK 0 -3.768 -2.590 8.338 0.00 0.00 H+0 HETATM 160 H UNK 0 -2.254 -2.306 9.225 0.00 0.00 H+0 HETATM 161 H UNK 0 -2.822 -3.914 10.922 0.00 0.00 H+0 HETATM 162 H UNK 0 -4.438 -4.234 10.114 0.00 0.00 H+0 HETATM 163 H UNK 0 -1.600 -4.615 9.016 0.00 0.00 H+0 HETATM 164 H UNK 0 -3.182 -4.954 8.102 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.600 -6.825 9.413 0.00 0.00 H+0 HETATM 166 H UNK 0 -1.807 -6.865 9.426 0.00 0.00 H+0 HETATM 167 H UNK 0 -2.686 -6.138 10.845 0.00 0.00 H+0 HETATM 168 H UNK 0 4.846 3.424 1.239 0.00 0.00 H+0 HETATM 169 H UNK 0 3.080 -0.295 -0.604 0.00 0.00 H+0 HETATM 170 H UNK 0 4.123 -0.849 0.683 0.00 0.00 H+0 HETATM 171 H UNK 0 2.006 -1.759 0.970 0.00 0.00 H+0 HETATM 172 H UNK 0 2.478 -0.792 2.355 0.00 0.00 H+0 HETATM 173 H UNK 0 0.204 -0.530 2.104 0.00 0.00 H+0 HETATM 174 H UNK 0 0.867 1.000 1.558 0.00 0.00 H+0 HETATM 175 H UNK 0 -0.432 -1.328 0.008 0.00 0.00 H+0 HETATM 176 H UNK 0 -1.088 0.259 0.361 0.00 0.00 H+0 HETATM 177 H UNK 0 1.125 0.045 -1.767 0.00 0.00 H+0 HETATM 178 H UNK 0 -0.027 1.399 -1.256 0.00 0.00 H+0 HETATM 179 H UNK 0 -1.108 -1.311 -2.061 0.00 0.00 H+0 HETATM 180 H UNK 0 -1.940 0.235 -1.744 0.00 0.00 H+0 HETATM 181 H UNK 0 0.157 -0.116 -3.913 0.00 0.00 H+0 HETATM 182 H UNK 0 -1.551 -0.386 -4.241 0.00 0.00 H+0 HETATM 183 H UNK 0 -0.208 2.258 -3.342 0.00 0.00 H+0 HETATM 184 H UNK 0 -0.884 1.847 -4.945 0.00 0.00 H+0 HETATM 185 H UNK 0 -3.094 1.784 -4.016 0.00 0.00 H+0 HETATM 186 H UNK 0 -2.391 2.129 -2.369 0.00 0.00 H+0 HETATM 187 H UNK 0 -2.178 3.850 -4.926 0.00 0.00 H+0 HETATM 188 H UNK 0 -1.437 4.300 -3.351 0.00 0.00 H+0 HETATM 189 H UNK 0 -4.434 3.800 -3.966 0.00 0.00 H+0 HETATM 190 H UNK 0 -3.717 4.192 -2.349 0.00 0.00 H+0 HETATM 191 H UNK 0 -4.799 6.065 -3.285 0.00 0.00 H+0 HETATM 192 H UNK 0 -3.074 6.334 -3.029 0.00 0.00 H+0 HETATM 193 H UNK 0 -4.490 5.744 -5.692 0.00 0.00 H+0 HETATM 194 H UNK 0 -2.717 5.938 -5.592 0.00 0.00 H+0 HETATM 195 H UNK 0 -3.159 8.195 -4.493 0.00 0.00 H+0 HETATM 196 H UNK 0 -3.772 8.070 -6.202 0.00 0.00 H+0 HETATM 197 H UNK 0 -5.585 9.002 -5.175 0.00 0.00 H+0 HETATM 198 H UNK 0 -6.019 7.276 -4.777 0.00 0.00 H+0 HETATM 199 H UNK 0 -5.195 8.370 -3.562 0.00 0.00 H+0 HETATM 200 H UNK 0 2.084 2.072 -3.893 0.00 0.00 H+0 HETATM 201 H UNK 0 3.610 2.935 -3.738 0.00 0.00 H+0 HETATM 202 H UNK 0 1.034 4.078 -4.889 0.00 0.00 H+0 HETATM 203 H UNK 0 2.630 4.996 -4.684 0.00 0.00 H+0 HETATM 204 H UNK 0 3.837 3.345 -6.005 0.00 0.00 H+0 HETATM 205 H UNK 0 2.529 4.066 -6.959 0.00 0.00 H+0 HETATM 206 H UNK 0 1.042 2.033 -6.323 0.00 0.00 H+0 HETATM 207 H UNK 0 2.497 1.346 -5.470 0.00 0.00 H+0 HETATM 208 H UNK 0 2.150 0.426 -7.707 0.00 0.00 H+0 HETATM 209 H UNK 0 2.365 2.030 -8.440 0.00 0.00 H+0 HETATM 210 H UNK 0 4.418 0.787 -8.593 0.00 0.00 H+0 HETATM 211 H UNK 0 4.575 2.310 -7.593 0.00 0.00 H+0 HETATM 212 H UNK 0 4.710 1.099 -5.517 0.00 0.00 H+0 HETATM 213 H UNK 0 5.850 0.412 -6.678 0.00 0.00 H+0 HETATM 214 H UNK 0 4.702 -1.203 -5.301 0.00 0.00 H+0 HETATM 215 H UNK 0 3.130 -0.856 -6.016 0.00 0.00 H+0 HETATM 216 H UNK 0 4.090 -1.401 -8.316 0.00 0.00 H+0 HETATM 217 H UNK 0 5.579 -1.928 -7.529 0.00 0.00 H+0 HETATM 218 H UNK 0 2.792 -3.128 -7.027 0.00 0.00 H+0 HETATM 219 H UNK 0 4.088 -3.763 -8.064 0.00 0.00 H+0 HETATM 220 H UNK 0 4.120 -5.114 -6.177 0.00 0.00 H+0 HETATM 221 H UNK 0 5.598 -4.186 -6.319 0.00 0.00 H+0 HETATM 222 H UNK 0 5.335 -2.989 -4.356 0.00 0.00 H+0 HETATM 223 H UNK 0 4.876 -4.642 -4.072 0.00 0.00 H+0 HETATM 224 H UNK 0 2.753 -2.416 -4.293 0.00 0.00 H+0 HETATM 225 H UNK 0 3.472 -3.115 -2.843 0.00 0.00 H+0 HETATM 226 H UNK 0 2.504 -5.287 -3.306 0.00 0.00 H+0 HETATM 227 H UNK 0 1.823 -4.710 -4.892 0.00 0.00 H+0 HETATM 228 H UNK 0 0.535 -2.992 -3.692 0.00 0.00 H+0 HETATM 229 H UNK 0 0.215 -4.592 -2.963 0.00 0.00 H+0 HETATM 230 H UNK 0 1.324 -3.457 -2.150 0.00 0.00 H+0 CONECT 1 2 91 92 93 CONECT 2 1 3 94 95 CONECT 3 2 4 96 97 CONECT 4 3 5 98 99 CONECT 5 4 6 100 101 CONECT 6 5 7 102 103 CONECT 7 6 8 104 105 CONECT 8 7 9 106 107 CONECT 9 8 10 108 CONECT 10 9 11 109 CONECT 11 10 12 110 111 CONECT 12 11 13 112 113 CONECT 13 12 14 114 115 CONECT 14 13 15 116 117 CONECT 15 14 16 118 119 CONECT 16 15 17 120 121 CONECT 17 16 18 122 123 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 CONECT 21 20 22 124 125 CONECT 22 21 23 73 126 CONECT 23 22 24 127 128 CONECT 24 23 25 CONECT 25 24 26 54 129 CONECT 26 25 27 CONECT 27 26 28 33 130 CONECT 28 27 29 131 132 CONECT 29 28 30 31 32 CONECT 30 29 CONECT 31 29 CONECT 32 29 133 CONECT 33 27 34 35 134 CONECT 34 33 135 CONECT 35 33 36 54 136 CONECT 36 35 37 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 137 138 CONECT 40 39 41 139 140 CONECT 41 40 42 141 142 CONECT 42 41 43 143 144 CONECT 43 42 44 145 146 CONECT 44 43 45 147 148 CONECT 45 44 46 149 150 CONECT 46 45 47 151 152 CONECT 47 46 48 153 154 CONECT 48 47 49 155 156 CONECT 49 48 50 157 158 CONECT 50 49 51 159 160 CONECT 51 50 52 161 162 CONECT 52 51 53 163 164 CONECT 53 52 165 166 167 CONECT 54 35 55 25 168 CONECT 55 54 56 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 59 169 170 CONECT 59 58 60 171 172 CONECT 60 59 61 173 174 CONECT 61 60 62 175 176 CONECT 62 61 63 177 178 CONECT 63 62 64 179 180 CONECT 64 63 65 181 182 CONECT 65 64 66 183 184 CONECT 66 65 67 185 186 CONECT 67 66 68 187 188 CONECT 68 67 69 189 190 CONECT 69 68 70 191 192 CONECT 70 69 71 193 194 CONECT 71 70 72 195 196 CONECT 72 71 197 198 199 CONECT 73 22 74 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 77 200 201 CONECT 77 76 78 202 203 CONECT 78 77 79 204 205 CONECT 79 78 80 206 207 CONECT 80 79 81 208 209 CONECT 81 80 82 210 211 CONECT 82 81 83 212 213 CONECT 83 82 84 214 215 CONECT 84 83 85 216 217 CONECT 85 84 86 218 219 CONECT 86 85 87 220 221 CONECT 87 86 88 222 223 CONECT 88 87 89 224 225 CONECT 89 88 90 226 227 CONECT 90 89 228 229 230 CONECT 91 1 CONECT 92 1 CONECT 93 1 CONECT 94 2 CONECT 95 2 CONECT 96 3 CONECT 97 3 CONECT 98 4 CONECT 99 4 CONECT 100 5 CONECT 101 5 CONECT 102 6 CONECT 103 6 CONECT 104 7 CONECT 105 7 CONECT 106 8 CONECT 107 8 CONECT 108 9 CONECT 109 10 CONECT 110 11 CONECT 111 11 CONECT 112 12 CONECT 113 12 CONECT 114 13 CONECT 115 13 CONECT 116 14 CONECT 117 14 CONECT 118 15 CONECT 119 15 CONECT 120 16 CONECT 121 16 CONECT 122 17 CONECT 123 17 CONECT 124 21 CONECT 125 21 CONECT 126 22 CONECT 127 23 CONECT 128 23 CONECT 129 25 CONECT 130 27 CONECT 131 28 CONECT 132 28 CONECT 133 32 CONECT 134 33 CONECT 135 34 CONECT 136 35 CONECT 137 39 CONECT 138 39 CONECT 139 40 CONECT 140 40 CONECT 141 41 CONECT 142 41 CONECT 143 42 CONECT 144 42 CONECT 145 43 CONECT 146 43 CONECT 147 44 CONECT 148 44 CONECT 149 45 CONECT 150 45 CONECT 151 46 CONECT 152 46 CONECT 153 47 CONECT 154 47 CONECT 155 48 CONECT 156 48 CONECT 157 49 CONECT 158 49 CONECT 159 50 CONECT 160 50 CONECT 161 51 CONECT 162 51 CONECT 163 52 CONECT 164 52 CONECT 165 53 CONECT 166 53 CONECT 167 53 CONECT 168 54 CONECT 169 58 CONECT 170 58 CONECT 171 59 CONECT 172 59 CONECT 173 60 CONECT 174 60 CONECT 175 61 CONECT 176 61 CONECT 177 62 CONECT 178 62 CONECT 179 63 CONECT 180 63 CONECT 181 64 CONECT 182 64 CONECT 183 65 CONECT 184 65 CONECT 185 66 CONECT 186 66 CONECT 187 67 CONECT 188 67 CONECT 189 68 CONECT 190 68 CONECT 191 69 CONECT 192 69 CONECT 193 70 CONECT 194 70 CONECT 195 71 CONECT 196 71 CONECT 197 72 CONECT 198 72 CONECT 199 72 CONECT 200 76 CONECT 201 76 CONECT 202 77 CONECT 203 77 CONECT 204 78 CONECT 205 78 CONECT 206 79 CONECT 207 79 CONECT 208 80 CONECT 209 80 CONECT 210 81 CONECT 211 81 CONECT 212 82 CONECT 213 82 CONECT 214 83 CONECT 215 83 CONECT 216 84 CONECT 217 84 CONECT 218 85 CONECT 219 85 CONECT 220 86 CONECT 221 86 CONECT 222 87 CONECT 223 87 CONECT 224 88 CONECT 225 88 CONECT 226 89 CONECT 227 89 CONECT 228 90 CONECT 229 90 CONECT 230 90 MASTER 0 0 0 0 0 0 0 0 230 0 460 0 END 3D PDB for NP0023592 ((3-hydroxy-6-(3-(oleoyloxy)-2-(palmitoyloxy)propoxy)-4,5-bis(palmitoyloxy)tetrahydro-2H-pyran-2-yl)methanesulfonic acid)SMILES for NP0023592 ((3-hydroxy-6-(3-(oleoyloxy)-2-(palmitoyloxy)propoxy)-4,5-bis(palmitoyloxy)tetrahydro-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])[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])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])[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])[H])C([H])([H])[S](=O)(=O)O[H] INCHI for NP0023592 ((3-hydroxy-6-(3-(oleoyloxy)-2-(palmitoyloxy)propoxy)-4,5-bis(palmitoyloxy)tetrahydro-2H-pyran-2-yl)methanesulfonic acid)InChI=1S/C75H140O14S/c1-5-9-13-17-21-25-29-33-34-38-39-43-47-51-55-59-68(76)84-63-66(86-69(77)60-56-52-48-44-40-35-30-26-22-18-14-10-6-2)64-85-75-74(89-71(79)62-58-54-50-46-42-37-32-28-24-20-16-12-8-4)73(72(80)67(87-75)65-90(81,82)83)88-70(78)61-57-53-49-45-41-36-31-27-23-19-15-11-7-3/h33-34,66-67,72-75,80H,5-32,35-65H2,1-4H3,(H,81,82,83)/b34-33-/t66-,67+,72-,73+,74-,75-/m1/s1 Structure for NP0023592 ((3-hydroxy-6-(3-(oleoyloxy)-2-(palmitoyloxy)propoxy)-4,5-bis(palmitoyloxy)tetrahydro-2H-pyran-2-yl)methanesulfonic acid)
3D Structure for NP0023592 ((3-hydroxy-6-(3-(oleoyloxy)-2-(palmitoyloxy)propoxy)-4,5-bis(palmitoyloxy)tetrahydro-2H-pyran-2-yl)methanesulfonic acid) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C75H140O14S | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1297.9900 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1296.99638 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(2R,3S,4S,5R,6R)-4,5-bis(hexadecanoyloxy)-6-[(2S)-2-(hexadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propoxy]-3-hydroxyoxan-2-yl]methanesulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(2R,3S,4S,5R,6R)-4,5-bis(hexadecanoyloxy)-6-[(2S)-2-(hexadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propoxy]-3-hydroxyoxan-2-yl]methanesulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCCCC(=O)OC(COC1OC(CS(O)(=O)=O)C(O)C(OC(=O)CCCCCCCCCCCCCCC)C1OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC\C=C/CCCCCCCC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C75H140O14S/c1-5-9-13-17-21-25-29-33-34-38-39-43-47-51-55-59-68(76)84-63-66(86-69(77)60-56-52-48-44-40-35-30-26-22-18-14-10-6-2)64-85-75-74(89-71(79)62-58-54-50-46-42-37-32-28-24-20-16-12-8-4)73(72(80)67(87-75)65-90(81,82)83)88-70(78)61-57-53-49-45-41-36-31-27-23-19-15-11-7-3/h33-34,66-67,72-75,80H,5-32,35-65H2,1-4H3,(H,81,82,83)/b34-33- | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UXARMGCJBBHBIG-YHZPTAEISA-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 | NPA009336 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444131 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139585684 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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