Showing NP-Card for IB-96212 (NP0003349)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:38:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:46:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003349 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | IB-96212 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | IB-96212 is found in Micromonospora sp. and Micromonospora sp. L-25-ES25-008. It was first documented in 2000 (PMID: 10908111). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003349 (IB-96212)
Mrv1652307012117083D
164167 0 0 0 0 999 V2000
-8.3801 4.1966 0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3115 3.5084 -0.1488 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9640 3.5947 0.5297 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.1251 3.6817 -0.1838 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.2950 5.6638 -0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3771 3.7218 0.2625 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0003349 (IB-96212)
RDKit 3D
164167 0 0 0 0 0 0 0 0999 V2000
-8.3801 4.1966 0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3115 3.5084 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0003349 (IB-96212)
Mrv1652307012117083D
164167 0 0 0 0 999 V2000
-8.3801 4.1966 0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.9922 0.6577 1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0502 -0.4450 -0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
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56 57 1 0 0 0 0
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60 61 1 0 0 0 0
60 62 1 0 0 0 0
53 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
39 69 1 0 0 0 0
69 70 1 0 0 0 0
67 4 1 0 0 0 0
69 22 1 0 0 0 0
36 24 1 0 0 0 0
62 55 1 0 0 0 0
1 71 1 0 0 0 0
1 72 1 0 0 0 0
1 73 1 0 0 0 0
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2 75 1 0 0 0 0
3 76 1 0 0 0 0
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5 78 1 0 0 0 0
6 79 1 1 0 0 0
7 80 1 0 0 0 0
8 81 1 6 0 0 0
9 82 1 0 0 0 0
9 83 1 0 0 0 0
9 84 1 0 0 0 0
10 85 1 0 0 0 0
10 86 1 0 0 0 0
11 87 1 0 0 0 0
12 88 1 0 0 0 0
13 89 1 0 0 0 0
14 90 1 0 0 0 0
15 91 1 6 0 0 0
16 92 1 0 0 0 0
16 93 1 0 0 0 0
17 94 1 1 0 0 0
18 95 1 0 0 0 0
18 96 1 0 0 0 0
18 97 1 0 0 0 0
19 98 1 0 0 0 0
20 99 1 0 0 0 0
20100 1 0 0 0 0
21101 1 0 0 0 0
21102 1 0 0 0 0
22103 1 1 0 0 0
25104 1 0 0 0 0
25105 1 0 0 0 0
26106 1 0 0 0 0
26107 1 0 0 0 0
27108 1 6 0 0 0
28109 1 0 0 0 0
28110 1 0 0 0 0
28111 1 0 0 0 0
29112 1 1 0 0 0
30113 1 6 0 0 0
31114 1 0 0 0 0
31115 1 0 0 0 0
31116 1 0 0 0 0
32117 1 6 0 0 0
33118 1 0 0 0 0
34119 1 0 0 0 0
34120 1 0 0 0 0
35121 1 0 0 0 0
35122 1 0 0 0 0
35123 1 0 0 0 0
37124 1 1 0 0 0
38125 1 0 0 0 0
38126 1 0 0 0 0
38127 1 0 0 0 0
39128 1 6 0 0 0
43129 1 0 0 0 0
44130 1 0 0 0 0
45131 1 1 0 0 0
46132 1 0 0 0 0
46133 1 0 0 0 0
46134 1 0 0 0 0
47135 1 6 0 0 0
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50138 1 0 0 0 0
50139 1 0 0 0 0
50140 1 0 0 0 0
51141 1 6 0 0 0
52142 1 0 0 0 0
53143 1 6 0 0 0
55144 1 6 0 0 0
56145 1 0 0 0 0
56146 1 0 0 0 0
57147 1 0 0 0 0
57148 1 0 0 0 0
58149 1 6 0 0 0
59150 1 0 0 0 0
60151 1 6 0 0 0
61152 1 0 0 0 0
61153 1 0 0 0 0
61154 1 0 0 0 0
63155 1 1 0 0 0
64156 1 0 0 0 0
65157 1 1 0 0 0
66158 1 0 0 0 0
67159 1 6 0 0 0
68160 1 0 0 0 0
69161 1 1 0 0 0
70162 1 0 0 0 0
70163 1 0 0 0 0
70164 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003349
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])(C([H])([H])[H])C([H])([H])[C@]1([H])\C([H])=C(\[H])/C(/[H])=C([H])\C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@](O[H])(C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C2([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(\C([H])=C([H])/C(=O)O[C@@]2([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]3(O[C@@]([H])([C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C3([H])[H])[C@]2([H])C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C54H94O16/c1-12-26-53(65)51(63)31(5)17-15-14-16-18-38(28-32(6)55)20-22-41-34(8)49(36(10)54(69-41)27-25-30(4)48(70-54)33(7)39(56)13-2)67-42(58)23-19-29(3)44(59)35(9)45(60)50(46(61)47(62)52(53)64)68-43-24-21-40(57)37(11)66-43/h14-16,18-19,23,29-41,43-52,55-57,59-65H,12-13,17,20-22,24-28H2,1-11H3/b15-14-,18-16-,23-19-/t29-,30+,31-,32+,33+,34+,35-,36+,37+,38+,39+,40+,41-,43-,44+,45-,46-,47-,48+,49-,50+,51+,52-,53+,54-/m0/s1
> <INCHI_KEY>
ZJMNECRCNSUGSV-MUMUYWJRSA-N
> <FORMULA>
C54H94O16
> <MOLECULAR_WEIGHT>
999.33
> <EXACT_MASS>
998.654186947
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
164
> <JCHEM_AVERAGE_POLARIZABILITY>
112.20849146897264
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,4Z,5'R,6S,6'R,7R,8S,9S,10R,11S,12S,13S,14R,15R,16S,18Z,20Z,22R,25S,27S,28R,29R)-7,9,11,12,13,14,15-heptahydroxy-10-{[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6'-[(2R,3R)-3-hydroxypentan-2-yl]-22-[(2R)-2-hydroxypropyl]-5',6,8,16,28,29-hexamethyl-14-propyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-trien-3-one
> <ALOGPS_LOGP>
3.48
> <JCHEM_LOGP>
5.294467783000002
> <ALOGPS_LOGS>
-4.59
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.95186208452061
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.310281158770657
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9875753051872485
> <JCHEM_POLAR_SURFACE_AREA>
265.5199999999999
> <JCHEM_REFRACTIVITY>
267.2744000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.60e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,4Z,5'R,6S,6'R,7R,8S,9S,10R,11S,12S,13S,14R,15R,16S,18Z,20Z,22R,25S,27S,28R,29R)-7,9,11,12,13,14,15-heptahydroxy-10-{[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6'-[(2R,3R)-3-hydroxypentan-2-yl]-22-[(2R)-2-hydroxypropyl]-5',6,8,16,28,29-hexamethyl-14-propyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-trien-3-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003349 (IB-96212)
RDKit 3D
164167 0 0 0 0 0 0 0 0999 V2000
-8.3801 4.1966 0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3115 3.5084 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9640 3.5947 0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8687 2.9478 -0.2488 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7980 3.6032 -1.4978 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5070 3.1648 0.3844 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6702 3.7981 1.6190 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5813 3.9930 -0.4665 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8113 5.4648 -0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1251 3.6817 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3206 4.6145 -1.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2950 5.6638 -0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8773 5.6038 0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5368 4.5373 1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3771 3.7218 0.2625 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3673 4.6543 -0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2699 5.3502 0.6024 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2395 6.2844 -0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5436 6.1602 1.4893 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0653 2.6658 1.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1433 1.3451 0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5320 0.1847 1.1291 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8111 -0.1557 0.8175 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0378 -1.1225 -0.0793 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7868 -0.7999 -1.5302 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8203 0.0794 -2.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9688 0.4533 -1.2856 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8241 1.8762 -0.7276 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2820 -0.4883 -0.1883 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6436 -1.1390 -0.3249 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6589 -1.9079 -1.6249 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7756 -2.1596 0.7971 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6748 -1.5882 2.0450 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0397 -2.9712 0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2525 -2.0723 0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3835 -1.5114 -0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2679 -2.3517 0.2962 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5959 -3.5210 -0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7898 -2.1445 0.4501 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1599 -3.2860 0.8588 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7961 -3.9000 2.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5579 -4.8110 2.5531 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5718 -3.6723 2.7701 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5716 -3.5278 2.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0003 -4.3147 0.9890 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1082 -5.3882 0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5521 -3.4487 -0.1500 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.0440 -3.2288 0.0070 C 0 0 2 0 0 0 0 0 0 0 0 0
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-8.7729 -4.5089 1.3850 O 0 0 0 0 0 0 0 0 0 0 0 0
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-10.0806 -2.4031 0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3416 -0.6838 0.5079 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9369 -0.5260 0.5120 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0556 0.6110 0.6734 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3037 0.3682 1.2527 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1087 1.4854 -0.5390 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1652 1.1292 -1.5030 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5320 -0.9013 1.2145 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1754 -0.3548 0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9273 5.1764 1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5606 3.5337 1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2628 4.3860 0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3122 4.0711 -1.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6411 2.4944 -0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0966 3.0360 1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7244 4.6244 0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4727 3.2388 -2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9868 2.2128 0.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8263 4.7544 1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8267 3.8244 -1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3279 6.0177 -1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2914 5.8030 0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8870 2.6284 -0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9459 3.9192 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2626 4.4027 -2.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3590 6.5801 -1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7906 6.4395 1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4503 4.2719 2.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7030 3.2968 -0.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0297 4.1284 -1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8375 5.4282 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9109 4.6790 1.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1797 5.7788 -0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6996 6.6844 -0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4758 7.1425 0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3785 7.0479 1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4660 2.4244 1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1001 2.9145 1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9456 1.5740 -0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2391 1.2027 -0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6007 0.6271 2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7357 -0.4807 -1.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8583 -1.7952 -2.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1674 -0.3194 -3.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2964 1.0407 -2.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8778 0.5233 -1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7615 2.4649 -0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0498 2.4401 -1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6513 1.8335 0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3215 0.0696 0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4563 -0.3837 -0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1655 -2.9016 -1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2038 -1.4006 -2.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7088 -2.1509 -1.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9193 -2.8670 0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1052 -2.1950 2.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0634 -3.6763 1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0247 -3.5804 -0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5853 -1.8246 -0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0695 -2.5395 1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9361 -1.1572 1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6445 -2.6547 1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9781 -3.5485 -1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5352 -4.4935 -0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6679 -3.4056 -0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4217 -1.9365 -0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6045 -3.6210 3.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2611 -2.7500 2.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9326 -4.8566 1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3683 -5.8885 1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7632 -6.1957 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5539 -5.1157 -0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0003349 (IB-96212)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -8.380 4.197 0.711 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.311 3.508 -0.149 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.964 3.595 0.530 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.869 2.948 -0.249 0.00 0.00 C+0 HETATM 5 O UNK 0 -4.798 3.603 -1.498 0.00 0.00 O+0 HETATM 6 C UNK 0 -3.507 3.165 0.384 0.00 0.00 C+0 HETATM 7 O UNK 0 -3.670 3.798 1.619 0.00 0.00 O+0 HETATM 8 C UNK 0 -2.581 3.993 -0.467 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.811 5.465 -0.205 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.125 3.682 -0.184 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.321 4.614 -1.053 0.00 0.00 C+0 HETATM 12 C UNK 0 0.295 5.664 -0.534 0.00 0.00 C+0 HETATM 13 C UNK 0 0.877 5.604 0.795 0.00 0.00 C+0 HETATM 14 C UNK 0 1.537 4.537 1.213 0.00 0.00 C+0 HETATM 15 C UNK 0 2.377 3.722 0.263 0.00 0.00 C+0 HETATM 16 C UNK 0 3.367 4.654 -0.380 0.00 0.00 C+0 HETATM 17 C UNK 0 4.270 5.350 0.602 0.00 0.00 C+0 HETATM 18 C UNK 0 5.239 6.284 -0.119 0.00 0.00 C+0 HETATM 19 O UNK 0 3.544 6.160 1.489 0.00 0.00 O+0 HETATM 20 C UNK 0 3.065 2.666 1.029 0.00 0.00 C+0 HETATM 21 C UNK 0 3.143 1.345 0.239 0.00 0.00 C+0 HETATM 22 C UNK 0 3.532 0.185 1.129 0.00 0.00 C+0 HETATM 23 O UNK 0 4.811 -0.156 0.818 0.00 0.00 O+0 HETATM 24 C UNK 0 5.038 -1.123 -0.079 0.00 0.00 C+0 HETATM 25 C UNK 0 4.787 -0.800 -1.530 0.00 0.00 C+0 HETATM 26 C UNK 0 5.820 0.079 -2.153 0.00 0.00 C+0 HETATM 27 C UNK 0 6.969 0.453 -1.286 0.00 0.00 C+0 HETATM 28 C UNK 0 6.824 1.876 -0.728 0.00 0.00 C+0 HETATM 29 C UNK 0 7.282 -0.488 -0.188 0.00 0.00 C+0 HETATM 30 C UNK 0 8.644 -1.139 -0.325 0.00 0.00 C+0 HETATM 31 C UNK 0 8.659 -1.908 -1.625 0.00 0.00 C+0 HETATM 32 C UNK 0 8.776 -2.160 0.797 0.00 0.00 C+0 HETATM 33 O UNK 0 8.675 -1.588 2.045 0.00 0.00 O+0 HETATM 34 C UNK 0 10.040 -2.971 0.656 0.00 0.00 C+0 HETATM 35 C UNK 0 11.252 -2.072 0.699 0.00 0.00 C+0 HETATM 36 O UNK 0 6.383 -1.511 -0.009 0.00 0.00 O+0 HETATM 37 C UNK 0 4.268 -2.352 0.296 0.00 0.00 C+0 HETATM 38 C UNK 0 4.596 -3.521 -0.607 0.00 0.00 C+0 HETATM 39 C UNK 0 2.790 -2.144 0.450 0.00 0.00 C+0 HETATM 40 O UNK 0 2.160 -3.286 0.859 0.00 0.00 O+0 HETATM 41 C UNK 0 1.796 -3.900 2.000 0.00 0.00 C+0 HETATM 42 O UNK 0 2.558 -4.811 2.553 0.00 0.00 O+0 HETATM 43 C UNK 0 0.572 -3.672 2.770 0.00 0.00 C+0 HETATM 44 C UNK 0 -0.572 -3.528 2.128 0.00 0.00 C+0 HETATM 45 C UNK 0 -1.000 -4.315 0.989 0.00 0.00 C+0 HETATM 46 C UNK 0 -0.108 -5.388 0.495 0.00 0.00 C+0 HETATM 47 C UNK 0 -1.552 -3.449 -0.150 0.00 0.00 C+0 HETATM 48 O UNK 0 -1.251 -4.027 -1.370 0.00 0.00 O+0 HETATM 49 C UNK 0 -3.044 -3.229 0.007 0.00 0.00 C+0 HETATM 50 C UNK 0 -3.808 -4.532 -0.024 0.00 0.00 C+0 HETATM 51 C UNK 0 -3.555 -2.353 -1.080 0.00 0.00 C+0 HETATM 52 O UNK 0 -2.610 -1.540 -1.652 0.00 0.00 O+0 HETATM 53 C UNK 0 -4.776 -1.532 -0.638 0.00 0.00 C+0 HETATM 54 O UNK 0 -5.772 -2.421 -0.234 0.00 0.00 O+0 HETATM 55 C UNK 0 -6.927 -2.360 -0.971 0.00 0.00 C+0 HETATM 56 C UNK 0 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-0.378 0.00 0.00 H+0 HETATM 76 H UNK 0 -6.097 3.036 1.505 0.00 0.00 H+0 HETATM 77 H UNK 0 -5.724 4.624 0.828 0.00 0.00 H+0 HETATM 78 H UNK 0 -5.473 3.239 -2.133 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.987 2.213 0.576 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.826 4.754 1.559 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.827 3.824 -1.546 0.00 0.00 H+0 HETATM 82 H UNK 0 -2.328 6.018 -1.037 0.00 0.00 H+0 HETATM 83 H UNK 0 -3.877 5.730 -0.230 0.00 0.00 H+0 HETATM 84 H UNK 0 -2.291 5.803 0.723 0.00 0.00 H+0 HETATM 85 H UNK 0 -0.887 2.628 -0.387 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.946 3.919 0.885 0.00 0.00 H+0 HETATM 87 H UNK 0 -0.263 4.403 -2.106 0.00 0.00 H+0 HETATM 88 H UNK 0 0.359 6.580 -1.110 0.00 0.00 H+0 HETATM 89 H UNK 0 0.791 6.439 1.485 0.00 0.00 H+0 HETATM 90 H UNK 0 1.450 4.272 2.266 0.00 0.00 H+0 HETATM 91 H UNK 0 1.703 3.297 -0.538 0.00 0.00 H+0 HETATM 92 H UNK 0 4.030 4.128 -1.104 0.00 0.00 H+0 HETATM 93 H UNK 0 2.837 5.428 -1.013 0.00 0.00 H+0 HETATM 94 H UNK 0 4.911 4.679 1.196 0.00 0.00 H+0 HETATM 95 H UNK 0 6.180 5.779 -0.383 0.00 0.00 H+0 HETATM 96 H UNK 0 4.700 6.684 -0.995 0.00 0.00 H+0 HETATM 97 H UNK 0 5.476 7.143 0.543 0.00 0.00 H+0 HETATM 98 H UNK 0 3.378 7.048 1.086 0.00 0.00 H+0 HETATM 99 H UNK 0 2.466 2.424 1.934 0.00 0.00 H+0 HETATM 100 H UNK 0 4.100 2.914 1.310 0.00 0.00 H+0 HETATM 101 H UNK 0 3.946 1.574 -0.526 0.00 0.00 H+0 HETATM 102 H UNK 0 2.239 1.203 -0.344 0.00 0.00 H+0 HETATM 103 H UNK 0 3.601 0.627 2.175 0.00 0.00 H+0 HETATM 104 H UNK 0 3.736 -0.481 -1.732 0.00 0.00 H+0 HETATM 105 H UNK 0 4.858 -1.795 -2.066 0.00 0.00 H+0 HETATM 106 H UNK 0 6.167 -0.319 -3.152 0.00 0.00 H+0 HETATM 107 H UNK 0 5.296 1.041 -2.434 0.00 0.00 H+0 HETATM 108 H UNK 0 7.878 0.523 -1.952 0.00 0.00 H+0 HETATM 109 H UNK 0 7.761 2.465 -0.842 0.00 0.00 H+0 HETATM 110 H UNK 0 6.050 2.440 -1.269 0.00 0.00 H+0 HETATM 111 H UNK 0 6.651 1.833 0.373 0.00 0.00 H+0 HETATM 112 H UNK 0 7.322 0.070 0.793 0.00 0.00 H+0 HETATM 113 H UNK 0 9.456 -0.384 -0.279 0.00 0.00 H+0 HETATM 114 H UNK 0 8.165 -2.902 -1.413 0.00 0.00 H+0 HETATM 115 H UNK 0 8.204 -1.401 -2.472 0.00 0.00 H+0 HETATM 116 H UNK 0 9.709 -2.151 -1.902 0.00 0.00 H+0 HETATM 117 H UNK 0 7.919 -2.867 0.675 0.00 0.00 H+0 HETATM 118 H UNK 0 9.105 -2.195 2.697 0.00 0.00 H+0 HETATM 119 H UNK 0 10.063 -3.676 1.513 0.00 0.00 H+0 HETATM 120 H UNK 0 10.025 -3.580 -0.256 0.00 0.00 H+0 HETATM 121 H UNK 0 11.585 -1.825 -0.320 0.00 0.00 H+0 HETATM 122 H UNK 0 12.069 -2.539 1.268 0.00 0.00 H+0 HETATM 123 H UNK 0 10.936 -1.157 1.265 0.00 0.00 H+0 HETATM 124 H UNK 0 4.644 -2.655 1.319 0.00 0.00 H+0 HETATM 125 H UNK 0 3.978 -3.549 -1.508 0.00 0.00 H+0 HETATM 126 H UNK 0 4.535 -4.494 -0.068 0.00 0.00 H+0 HETATM 127 H UNK 0 5.668 -3.406 -0.897 0.00 0.00 H+0 HETATM 128 H UNK 0 2.422 -1.937 -0.604 0.00 0.00 H+0 HETATM 129 H UNK 0 0.605 -3.621 3.874 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.261 -2.750 2.485 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.933 -4.857 1.366 0.00 0.00 H+0 HETATM 132 H UNK 0 0.368 -5.888 1.334 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.763 -6.196 0.034 0.00 0.00 H+0 HETATM 134 H UNK 0 0.554 -5.116 -0.349 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.069 -2.458 -0.032 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.707 -3.374 -1.911 0.00 0.00 H+0 HETATM 137 H UNK 0 -3.214 -2.791 1.011 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.146 -5.406 -0.176 0.00 0.00 H+0 HETATM 139 H UNK 0 -4.530 -4.553 -0.865 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.366 -4.726 0.915 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.955 -3.012 -1.900 0.00 0.00 H+0 HETATM 142 H UNK 0 -3.008 -1.173 -2.501 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.176 -0.975 -1.491 0.00 0.00 H+0 HETATM 144 H UNK 0 -6.868 -1.595 -1.774 0.00 0.00 H+0 HETATM 145 H UNK 0 -8.072 -3.499 -2.342 0.00 0.00 H+0 HETATM 146 H UNK 0 -6.312 -3.895 -2.316 0.00 0.00 H+0 HETATM 147 H UNK 0 -6.698 -4.628 0.159 0.00 0.00 H+0 HETATM 148 H UNK 0 -7.491 -5.747 -1.014 0.00 0.00 H+0 HETATM 149 H UNK 0 -9.583 -4.909 -0.429 0.00 0.00 H+0 HETATM 150 H UNK 0 -7.881 -4.523 1.795 0.00 0.00 H+0 HETATM 151 H UNK 0 -9.614 -2.749 -1.222 0.00 0.00 H+0 HETATM 152 H UNK 0 -10.937 -3.108 0.875 0.00 0.00 H+0 HETATM 153 H UNK 0 -10.384 -1.362 0.596 0.00 0.00 H+0 HETATM 154 H UNK 0 -9.519 -2.429 1.779 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.548 -1.278 1.447 0.00 0.00 H+0 HETATM 156 H UNK 0 -2.626 -0.205 1.394 0.00 0.00 H+0 HETATM 157 H UNK 0 -4.493 1.183 1.467 0.00 0.00 H+0 HETATM 158 H UNK 0 -7.041 0.416 0.627 0.00 0.00 H+0 HETATM 159 H UNK 0 -6.091 1.360 -1.005 0.00 0.00 H+0 HETATM 160 H UNK 0 -3.244 1.235 -1.218 0.00 0.00 H+0 HETATM 161 H UNK 0 2.346 -1.223 2.284 0.00 0.00 H+0 HETATM 162 H UNK 0 0.392 -0.993 1.197 0.00 0.00 H+0 HETATM 163 H UNK 0 0.992 0.658 1.153 0.00 0.00 H+0 HETATM 164 H UNK 0 1.050 -0.445 -0.346 0.00 0.00 H+0 CONECT 1 2 71 72 73 CONECT 2 1 3 74 75 CONECT 3 2 4 76 77 CONECT 4 3 5 6 67 CONECT 5 4 78 CONECT 6 4 7 8 79 CONECT 7 6 80 CONECT 8 6 9 10 81 CONECT 9 8 82 83 84 CONECT 10 8 11 85 86 CONECT 11 10 12 87 CONECT 12 11 13 88 CONECT 13 12 14 89 CONECT 14 13 15 90 CONECT 15 14 16 20 91 CONECT 16 15 17 92 93 CONECT 17 16 18 19 94 CONECT 18 17 95 96 97 CONECT 19 17 98 CONECT 20 15 21 99 100 CONECT 21 20 22 101 102 CONECT 22 21 23 69 103 CONECT 23 22 24 CONECT 24 23 25 37 36 CONECT 25 24 26 104 105 CONECT 26 25 27 106 107 CONECT 27 26 28 29 108 CONECT 28 27 109 110 111 CONECT 29 27 30 36 112 CONECT 30 29 31 32 113 CONECT 31 30 114 115 116 CONECT 32 30 33 34 117 CONECT 33 32 118 CONECT 34 32 35 119 120 CONECT 35 34 121 122 123 CONECT 36 29 24 CONECT 37 24 38 39 124 CONECT 38 37 125 126 127 CONECT 39 37 40 69 128 CONECT 40 39 41 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 129 CONECT 44 43 45 130 CONECT 45 44 46 47 131 CONECT 46 45 132 133 134 CONECT 47 45 48 49 135 CONECT 48 47 136 CONECT 49 47 50 51 137 CONECT 50 49 138 139 140 CONECT 51 49 52 53 141 CONECT 52 51 142 CONECT 53 51 54 63 143 CONECT 54 53 55 CONECT 55 54 56 62 144 CONECT 56 55 57 145 146 CONECT 57 56 58 147 148 CONECT 58 57 59 60 149 CONECT 59 58 150 CONECT 60 58 61 62 151 CONECT 61 60 152 153 154 CONECT 62 60 55 CONECT 63 53 64 65 155 CONECT 64 63 156 CONECT 65 63 66 67 157 CONECT 66 65 158 CONECT 67 65 68 4 159 CONECT 68 67 160 CONECT 69 39 70 22 161 CONECT 70 69 162 163 164 CONECT 71 1 CONECT 72 1 CONECT 73 1 CONECT 74 2 CONECT 75 2 CONECT 76 3 CONECT 77 3 CONECT 78 5 CONECT 79 6 CONECT 80 7 CONECT 81 8 CONECT 82 9 CONECT 83 9 CONECT 84 9 CONECT 85 10 CONECT 86 10 CONECT 87 11 CONECT 88 12 CONECT 89 13 CONECT 90 14 CONECT 91 15 CONECT 92 16 CONECT 93 16 CONECT 94 17 CONECT 95 18 CONECT 96 18 CONECT 97 18 CONECT 98 19 CONECT 99 20 CONECT 100 20 CONECT 101 21 CONECT 102 21 CONECT 103 22 CONECT 104 25 CONECT 105 25 CONECT 106 26 CONECT 107 26 CONECT 108 27 CONECT 109 28 CONECT 110 28 CONECT 111 28 CONECT 112 29 CONECT 113 30 CONECT 114 31 CONECT 115 31 CONECT 116 31 CONECT 117 32 CONECT 118 33 CONECT 119 34 CONECT 120 34 CONECT 121 35 CONECT 122 35 CONECT 123 35 CONECT 124 37 CONECT 125 38 CONECT 126 38 CONECT 127 38 CONECT 128 39 CONECT 129 43 CONECT 130 44 CONECT 131 45 CONECT 132 46 CONECT 133 46 CONECT 134 46 CONECT 135 47 CONECT 136 48 CONECT 137 49 CONECT 138 50 CONECT 139 50 CONECT 140 50 CONECT 141 51 CONECT 142 52 CONECT 143 53 CONECT 144 55 CONECT 145 56 CONECT 146 56 CONECT 147 57 CONECT 148 57 CONECT 149 58 CONECT 150 59 CONECT 151 60 CONECT 152 61 CONECT 153 61 CONECT 154 61 CONECT 155 63 CONECT 156 64 CONECT 157 65 CONECT 158 66 CONECT 159 67 CONECT 160 68 CONECT 161 69 CONECT 162 70 CONECT 163 70 CONECT 164 70 MASTER 0 0 0 0 0 0 0 0 164 0 334 0 END SMILES for NP0003349 (IB-96212)[H]O[C@]([H])(C([H])([H])[H])C([H])([H])[C@]1([H])\C([H])=C(\[H])/C(/[H])=C([H])\C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@](O[H])(C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C2([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(\C([H])=C([H])/C(=O)O[C@@]2([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]3(O[C@@]([H])([C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C3([H])[H])[C@]2([H])C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])[H] INCHI for NP0003349 (IB-96212)InChI=1S/C54H94O16/c1-12-26-53(65)51(63)31(5)17-15-14-16-18-38(28-32(6)55)20-22-41-34(8)49(36(10)54(69-41)27-25-30(4)48(70-54)33(7)39(56)13-2)67-42(58)23-19-29(3)44(59)35(9)45(60)50(46(61)47(62)52(53)64)68-43-24-21-40(57)37(11)66-43/h14-16,18-19,23,29-41,43-52,55-57,59-65H,12-13,17,20-22,24-28H2,1-11H3/b15-14-,18-16-,23-19-/t29-,30+,31-,32+,33+,34+,35-,36+,37+,38+,39+,40+,41-,43-,44+,45-,46-,47-,48+,49-,50+,51+,52-,53+,54-/m0/s1 3D Structure for NP0003349 (IB-96212) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C54H94O16 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 999.3300 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 998.65419 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,4Z,5'R,6S,6'R,7R,8S,9S,10R,11S,12S,13S,14R,15R,16S,18Z,20Z,22R,25S,27S,28R,29R)-7,9,11,12,13,14,15-heptahydroxy-10-{[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6'-[(2R,3R)-3-hydroxypentan-2-yl]-22-[(2R)-2-hydroxypropyl]-5',6,8,16,28,29-hexamethyl-14-propyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-trien-3-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,4Z,5'R,6S,6'R,7R,8S,9S,10R,11S,12S,13S,14R,15R,16S,18Z,20Z,22R,25S,27S,28R,29R)-7,9,11,12,13,14,15-heptahydroxy-10-{[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6'-[(2R,3R)-3-hydroxypentan-2-yl]-22-[(2R)-2-hydroxypropyl]-5',6,8,16,28,29-hexamethyl-14-propyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-trien-3-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCC1(O)C(O)C(C)C\C=C/C=C\C(CC(C)O)CCC2OC3(CCC(C)C(O3)C(C)C(O)CC)C(C)C(OC(=O)\C=C/C(C)C(O)C(C)C(O)C(O[C@H]3CC[C@@H](O)[C@@H](C)O3)C(O)C(O)C1O)C2C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H94O16/c1-12-26-53(65)51(63)31(5)17-15-14-16-18-38(28-32(6)55)20-22-41-34(8)49(36(10)54(69-41)27-25-30(4)48(70-54)33(7)39(56)13-2)67-42(58)23-19-29(3)44(59)35(9)45(60)50(46(61)47(62)52(53)64)68-43-24-21-40(57)37(11)66-43/h14-16,18-19,23,29-41,43-52,55-57,59-65H,12-13,17,20-22,24-28H2,1-11H3/b15-14-,18-16-,23-19-/t29?,30?,31?,32?,33?,34?,35?,36?,37-,38?,39?,40-,41?,43+,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZJMNECRCNSUGSV-MUMUYWJRSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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