Showing NP-Card for 11,11'-O-dimethylelaiophylin (NP0023869)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:54:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:42:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023869 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 11,11'-O-dimethylelaiophylin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 11,11'-O-dimethylelaiophylin is found in Streptomyces sp. HKI0113 and Streptomyces sp. ICBB 9297. 11,11'-O-dimethylelaiophylin was first documented in 1998 (PMID: 9834147). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023869 (11,11'-O-dimethylelaiophylin)
Mrv1652307042108213D
166170 0 0 0 0 999 V2000
10.3349 1.1475 -3.8321 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1523 1.2366 -2.3579 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1078 0.3617 -1.8056 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6898 0.5204 -2.2073 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3978 0.6659 -3.6537 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0411 -0.6446 -1.7764 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7882 -0.6224 -0.3695 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2324 0.4721 0.0411 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1034 1.0603 -0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2411 -1.9728 -0.0892 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3234 -3.0089 -0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6583 -2.3419 1.1875 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4557 -3.7809 1.0676 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3459 -1.7998 1.6467 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2475 -2.4315 3.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0854 -2.0034 0.9589 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1212 -1.5134 -0.3715 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5775 -2.0100 -1.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4625 -1.9828 -2.4814 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2855 -2.5342 -1.8642 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1918 -1.8721 -2.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
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-9.0059 -1.0008 0.5707 C 0 0 2 0 0 0 0 0 0 0 0 0
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-10.7943 -2.2643 -0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2806 -0.5986 1.8598 C 0 0 1 0 0 0 0 0 0 0 0 0
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-6.9987 -0.3137 1.4741 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3392 -3.2495 1.4172 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4189 -4.1466 0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3771 -4.6717 1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3351 -4.1504 2.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5068 -3.4736 2.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2275 -3.1849 1.0857 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7798 -4.4395 0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2270 -0.6022 0.2982 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0807 0.4722 -0.2661 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3664 0.3443 0.2403 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7338 1.4960 0.9007 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9420 1.2419 2.3918 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0201 2.5805 3.0584 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8338 2.8580 3.7599 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2603 3.7128 2.1154 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0410 4.3465 1.8261 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.1954 0.6433 0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4956 -2.1354 -0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.8831 -3.3180 0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3651 -2.2550 2.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1323 -4.2603 1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5052 -0.7460 1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6343 -1.8231 3.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2944 -2.3350 3.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1021 -3.5072 3.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4202 -1.1633 1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2006 -3.6892 -1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8576 0.5062 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5753 0.1712 1.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0023869 (11,11'-O-dimethylelaiophylin)
RDKit 3D
166170 0 0 0 0 0 0 0 0999 V2000
10.3349 1.1475 -3.8321 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1523 1.2366 -2.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1078 0.3617 -1.8056 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6898 0.5204 -2.2073 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3978 0.6659 -3.6537 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0411 -0.6446 -1.7764 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7882 -0.6224 -0.3695 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2324 0.4721 0.0411 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1034 1.0603 -0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2411 -1.9728 -0.0892 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3234 -3.0089 -0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6583 -2.3419 1.1875 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.2475 -2.4315 3.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0854 -2.0034 0.9589 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0023869 (11,11'-O-dimethylelaiophylin)
Mrv1652307042108213D
166170 0 0 0 0 999 V2000
10.3349 1.1475 -3.8321 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1523 1.2366 -2.3579 C 0 0 1 0 0 0 0 0 0 0 0 0
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7.0411 -0.6446 -1.7764 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7882 -0.6224 -0.3695 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2324 0.4721 0.0411 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1034 1.0603 -0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0854 -2.0034 0.9589 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.8486 -3.1513 3.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3251 -2.9588 0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9262 -5.0413 -0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2265 -5.1549 1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3749 -4.1590 -0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.9130 2.2356 0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0459 0.7166 2.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8841 0.6755 2.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8224 2.5623 3.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9384 3.7872 4.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8418 4.4961 2.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1521 5.1610 1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1242 3.4864 1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7230 4.4278 -0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1753 5.3169 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3314 3.9107 -1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
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65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
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72 73 1 0 0 0 0
72 74 1 0 0 0 0
64 3 1 0 0 0 0
74 66 1 0 0 0 0
61 16 1 0 0 0 0
53 33 1 0 0 0 0
47 39 1 0 0 0 0
1 75 1 0 0 0 0
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5 83 1 0 0 0 0
5 84 1 0 0 0 0
9 85 1 0 0 0 0
9 86 1 0 0 0 0
9 87 1 0 0 0 0
10 88 1 6 0 0 0
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11 90 1 0 0 0 0
11 91 1 0 0 0 0
12 92 1 1 0 0 0
13 93 1 0 0 0 0
14 94 1 1 0 0 0
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15 96 1 0 0 0 0
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21100 1 0 0 0 0
22101 1 0 0 0 0
23102 1 0 0 0 0
24103 1 1 0 0 0
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25105 1 0 0 0 0
25106 1 0 0 0 0
26107 1 1 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 6 0 0 0
30113 1 0 0 0 0
31114 1 6 0 0 0
32115 1 0 0 0 0
32116 1 0 0 0 0
32117 1 0 0 0 0
35118 1 0 0 0 0
35119 1 0 0 0 0
35120 1 0 0 0 0
36121 1 0 0 0 0
36122 1 0 0 0 0
37123 1 1 0 0 0
39124 1 1 0 0 0
40125 1 0 0 0 0
40126 1 0 0 0 0
41127 1 6 0 0 0
42128 1 0 0 0 0
43129 1 6 0 0 0
44130 1 0 0 0 0
45131 1 6 0 0 0
46132 1 0 0 0 0
46133 1 0 0 0 0
46134 1 0 0 0 0
48135 1 6 0 0 0
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61149 1 6 0 0 0
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70161 1 1 0 0 0
71162 1 0 0 0 0
72163 1 1 0 0 0
73164 1 0 0 0 0
73165 1 0 0 0 0
73166 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023869
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])([C@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)\C([H])=C(\[H])/C(/[H])=C([H])\[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)\C([H])=C(\[H])/C(/[H])=C([H])\[C@]1([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]1(OC([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C2([H])[H])C1([H])[H])[C@]([H])(C([H])([H])[H])[C@]1(OC([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C2([H])[H])C1([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C56H92O18/c1-15-39-35(9)73-55(65-13,27-43(39)69-47-25-41(57)51(63)37(11)67-47)33(7)49(61)31(5)53-29(3)21-17-19-24-46(60)72-54(30(4)22-18-20-23-45(59)71-53)32(6)50(62)34(8)56(66-14)28-44(40(16-2)36(10)74-56)70-48-26-42(58)52(64)38(12)68-48/h17-24,29-44,47-54,57-58,61-64H,15-16,25-28H2,1-14H3/b21-17-,22-18-,23-20-,24-19-/t29-,30-,31-,32-,33-,34-,35+,36+,37-,38-,39+,40+,41-,42-,43+,44+,47-,48-,49+,50+,51+,52+,53-,54-,55+,56+/m0/s1
> <INCHI_KEY>
BQBQRISTBZWETD-JFVSCUDGSA-N
> <FORMULA>
C56H92O18
> <MOLECULAR_WEIGHT>
1053.334
> <EXACT_MASS>
1052.628366122
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
166
> <JCHEM_AVERAGE_POLARIZABILITY>
116.72066266380166
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3Z,5Z,7S,8S,11Z,13Z,15S,16S)-8,16-bis[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-{[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
> <ALOGPS_LOGP>
4.73
> <JCHEM_LOGP>
7.684904680666667
> <ALOGPS_LOGS>
-5.25
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.380760590956168
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.829364027204988
> <JCHEM_PKA_STRONGEST_BASIC>
-3.034925076631378
> <JCHEM_POLAR_SURFACE_AREA>
247.81999999999994
> <JCHEM_REFRACTIVITY>
275.6402
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.92e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3Z,5Z,7S,8S,11Z,13Z,15S,16S)-8,16-bis[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-{[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023869 (11,11'-O-dimethylelaiophylin)
RDKit 3D
166170 0 0 0 0 0 0 0 0999 V2000
10.3349 1.1475 -3.8321 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1523 1.2366 -2.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1078 0.3617 -1.8056 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6898 0.5204 -2.2073 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3978 0.6659 -3.6537 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0411 -0.6446 -1.7764 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7882 -0.6224 -0.3695 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2324 0.4721 0.0411 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1034 1.0603 -0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2411 -1.9728 -0.0892 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3234 -3.0089 -0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6583 -2.3419 1.1875 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4557 -3.7809 1.0676 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3459 -1.7998 1.6467 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2475 -2.4315 3.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0854 -2.0034 0.9589 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1212 -1.5134 -0.3715 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5775 -2.0100 -1.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4625 -1.9828 -2.4814 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.8747 0.7986 0.6246 C 0 0 1 0 0 0 0 0 0 0 0 0
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-13.9113 3.8237 -1.3154 O 0 0 0 0 0 0 0 0 0 0 0 0
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-13.1712 1.8110 0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
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-9.0059 -1.0008 0.5707 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.2366 -1.7739 0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7943 -2.2643 -0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2806 -0.5986 1.8598 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.3771 -4.6717 1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3351 -4.1504 2.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5068 -3.4736 2.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2275 -3.1849 1.0857 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7798 -4.4395 0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2270 -0.6022 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0807 0.4722 -0.2661 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3664 0.3443 0.2403 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7338 1.4960 0.9007 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9420 1.2419 2.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0201 2.5805 3.0584 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8338 2.8580 3.7599 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2603 3.7128 2.1154 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0410 4.3465 1.8261 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0224 3.3644 0.8846 C 0 0 2 0 0 0 0 0 0 0 0 0
11.7739 4.3370 -0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8896 2.0687 0.4362 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4489 0.9831 -4.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8615 0.2851 -4.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0951 2.0919 -4.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1528 0.9159 -1.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0748 2.3025 -2.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4549 -0.7176 -1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2977 1.4115 -1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6380 -0.2443 -4.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2787 0.8338 -3.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8857 1.5616 -4.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9579 1.2739 -1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0888 2.1377 0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1954 0.6433 0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4956 -2.1354 -0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9494 -2.6713 -1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7910 -3.9477 -0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8831 -3.3180 0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3651 -2.2550 2.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1323 -4.2603 1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5052 -0.7460 1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6343 -1.8231 3.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2944 -2.3350 3.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1021 -3.5072 3.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4202 -1.1633 1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2006 -3.6892 -1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6541 -2.5955 -2.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1010 -0.0165 -3.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6159 1.4475 -1.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1520 1.3589 0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0822 -1.1808 1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5465 0.2302 1.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8576 0.5062 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5753 0.1712 1.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1689 1.1244 -0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2799 -0.5252 -2.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6005 0.3967 2.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.4454 3.4674 0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0023869 (11,11'-O-dimethylelaiophylin)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 10.335 1.147 -3.832 0.00 0.00 C+0 HETATM 2 C UNK 0 10.152 1.237 -2.358 0.00 0.00 C+0 HETATM 3 C UNK 0 9.108 0.362 -1.806 0.00 0.00 C+0 HETATM 4 C UNK 0 7.690 0.520 -2.207 0.00 0.00 C+0 HETATM 5 C UNK 0 7.398 0.666 -3.654 0.00 0.00 C+0 HETATM 6 O UNK 0 7.041 -0.645 -1.776 0.00 0.00 O+0 HETATM 7 C UNK 0 6.788 -0.622 -0.370 0.00 0.00 C+0 HETATM 8 O UNK 0 6.232 0.472 0.041 0.00 0.00 O+0 HETATM 9 C UNK 0 5.103 1.060 -0.285 0.00 0.00 C+0 HETATM 10 C UNK 0 6.241 -1.973 -0.089 0.00 0.00 C+0 HETATM 11 C UNK 0 7.323 -3.009 -0.484 0.00 0.00 C+0 HETATM 12 C UNK 0 5.658 -2.342 1.188 0.00 0.00 C+0 HETATM 13 O UNK 0 5.456 -3.781 1.068 0.00 0.00 O+0 HETATM 14 C UNK 0 4.346 -1.800 1.647 0.00 0.00 C+0 HETATM 15 C UNK 0 4.247 -2.432 3.104 0.00 0.00 C+0 HETATM 16 C UNK 0 3.085 -2.003 0.959 0.00 0.00 C+0 HETATM 17 O UNK 0 3.121 -1.513 -0.372 0.00 0.00 O+0 HETATM 18 C UNK 0 2.578 -2.010 -1.525 0.00 0.00 C+0 HETATM 19 O UNK 0 3.462 -1.983 -2.481 0.00 0.00 O+0 HETATM 20 C UNK 0 1.286 -2.534 -1.864 0.00 0.00 C+0 HETATM 21 C UNK 0 0.192 -1.872 -2.214 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.064 -0.491 -2.369 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.537 0.403 -1.522 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.942 0.258 -0.179 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.047 -0.130 0.916 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.293 -0.395 0.180 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.373 -0.055 -0.739 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.257 -0.493 -2.175 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.800 -0.095 -0.355 0.00 0.00 C+0 HETATM 30 O UNK 0 -5.284 -1.316 0.083 0.00 0.00 O+0 HETATM 31 C UNK 0 -5.375 1.027 0.421 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.790 1.309 1.764 0.00 0.00 C+0 HETATM 33 C UNK 0 -6.875 0.799 0.625 0.00 0.00 C+0 HETATM 34 O UNK 0 -7.458 1.838 1.335 0.00 0.00 O+0 HETATM 35 C UNK 0 -7.468 3.053 0.712 0.00 0.00 C+0 HETATM 36 C UNK 0 -7.600 0.518 -0.635 0.00 0.00 C+0 HETATM 37 C UNK 0 -9.073 0.253 -0.245 0.00 0.00 C+0 HETATM 38 O UNK 0 -9.910 0.248 -1.324 0.00 0.00 O+0 HETATM 39 C UNK 0 -10.887 1.223 -1.279 0.00 0.00 C+0 HETATM 40 C UNK 0 -10.700 2.296 -2.361 0.00 0.00 C+0 HETATM 41 C UNK 0 -11.698 3.383 -2.018 0.00 0.00 C+0 HETATM 42 O UNK 0 -11.314 4.033 -0.865 0.00 0.00 O+0 HETATM 43 C UNK 0 -13.099 2.836 -1.851 0.00 0.00 C+0 HETATM 44 O UNK 0 -13.911 3.824 -1.315 0.00 0.00 O+0 HETATM 45 C UNK 0 -13.151 1.576 -1.054 0.00 0.00 C+0 HETATM 46 C UNK 0 -13.171 1.811 0.439 0.00 0.00 C+0 HETATM 47 O UNK 0 -12.153 0.724 -1.451 0.00 0.00 O+0 HETATM 48 C UNK 0 -9.006 -1.001 0.571 0.00 0.00 C+0 HETATM 49 C UNK 0 -10.237 -1.774 0.777 0.00 0.00 C+0 HETATM 50 C UNK 0 -10.794 -2.264 -0.523 0.00 0.00 C+0 HETATM 51 C UNK 0 -8.281 -0.599 1.860 0.00 0.00 C+0 HETATM 52 C UNK 0 -8.239 -1.748 2.826 0.00 0.00 C+0 HETATM 53 O UNK 0 -6.999 -0.314 1.474 0.00 0.00 O+0 HETATM 54 O UNK 0 -2.000 -1.652 0.584 0.00 0.00 O+0 HETATM 55 C UNK 0 -2.169 -2.920 0.810 0.00 0.00 C+0 HETATM 56 O UNK 0 -3.339 -3.249 1.417 0.00 0.00 O+0 HETATM 57 C UNK 0 -1.419 -4.147 0.579 0.00 0.00 C+0 HETATM 58 C UNK 0 -0.377 -4.672 1.204 0.00 0.00 C+0 HETATM 59 C UNK 0 0.335 -4.150 2.325 0.00 0.00 C+0 HETATM 60 C UNK 0 1.507 -3.474 2.315 0.00 0.00 C+0 HETATM 61 C UNK 0 2.228 -3.185 1.086 0.00 0.00 C+0 HETATM 62 C UNK 0 2.780 -4.439 0.417 0.00 0.00 C+0 HETATM 63 C UNK 0 8.227 -0.602 0.298 0.00 0.00 C+0 HETATM 64 C UNK 0 9.081 0.472 -0.266 0.00 0.00 C+0 HETATM 65 O UNK 0 10.366 0.344 0.240 0.00 0.00 O+0 HETATM 66 C UNK 0 10.734 1.496 0.901 0.00 0.00 C+0 HETATM 67 C UNK 0 10.942 1.242 2.392 0.00 0.00 C+0 HETATM 68 C UNK 0 11.020 2.580 3.058 0.00 0.00 C+0 HETATM 69 O UNK 0 9.834 2.858 3.760 0.00 0.00 O+0 HETATM 70 C UNK 0 11.260 3.713 2.115 0.00 0.00 C+0 HETATM 71 O UNK 0 10.041 4.346 1.826 0.00 0.00 O+0 HETATM 72 C UNK 0 12.022 3.364 0.885 0.00 0.00 C+0 HETATM 73 C UNK 0 11.774 4.337 -0.255 0.00 0.00 C+0 HETATM 74 O UNK 0 11.890 2.069 0.436 0.00 0.00 O+0 HETATM 75 H UNK 0 11.449 0.983 -4.085 0.00 0.00 H+0 HETATM 76 H UNK 0 9.861 0.285 -4.328 0.00 0.00 H+0 HETATM 77 H UNK 0 10.095 2.092 -4.367 0.00 0.00 H+0 HETATM 78 H UNK 0 11.153 0.916 -1.907 0.00 0.00 H+0 HETATM 79 H UNK 0 10.075 2.303 -2.009 0.00 0.00 H+0 HETATM 80 H UNK 0 9.455 -0.718 -1.954 0.00 0.00 H+0 HETATM 81 H UNK 0 7.298 1.412 -1.640 0.00 0.00 H+0 HETATM 82 H UNK 0 7.638 -0.244 -4.223 0.00 0.00 H+0 HETATM 83 H UNK 0 6.279 0.834 -3.766 0.00 0.00 H+0 HETATM 84 H UNK 0 7.886 1.562 -4.062 0.00 0.00 H+0 HETATM 85 H UNK 0 4.958 1.274 -1.391 0.00 0.00 H+0 HETATM 86 H UNK 0 5.089 2.138 0.197 0.00 0.00 H+0 HETATM 87 H UNK 0 4.195 0.643 0.117 0.00 0.00 H+0 HETATM 88 H UNK 0 5.496 -2.135 -0.950 0.00 0.00 H+0 HETATM 89 H UNK 0 7.949 -2.671 -1.296 0.00 0.00 H+0 HETATM 90 H UNK 0 6.791 -3.948 -0.832 0.00 0.00 H+0 HETATM 91 H UNK 0 7.883 -3.318 0.410 0.00 0.00 H+0 HETATM 92 H UNK 0 6.365 -2.255 2.002 0.00 0.00 H+0 HETATM 93 H UNK 0 6.132 -4.260 1.569 0.00 0.00 H+0 HETATM 94 H UNK 0 4.505 -0.746 1.915 0.00 0.00 H+0 HETATM 95 H UNK 0 3.634 -1.823 3.740 0.00 0.00 H+0 HETATM 96 H UNK 0 5.294 -2.335 3.546 0.00 0.00 H+0 HETATM 97 H UNK 0 4.102 -3.507 3.032 0.00 0.00 H+0 HETATM 98 H UNK 0 2.420 -1.163 1.454 0.00 0.00 H+0 HETATM 99 H UNK 0 1.201 -3.689 -1.871 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.654 -2.595 -2.464 0.00 0.00 H+0 HETATM 101 H UNK 0 0.101 -0.017 -3.387 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.616 1.448 -1.971 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.152 1.359 0.157 0.00 0.00 H+0 HETATM 104 H UNK 0 0.082 -1.181 1.118 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.547 0.230 1.884 0.00 0.00 H+0 HETATM 106 H UNK 0 0.858 0.506 0.880 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.575 0.171 1.140 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.169 1.124 -0.868 0.00 0.00 H+0 HETATM 109 H UNK 0 -4.280 -0.525 -2.659 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.733 -1.450 -2.307 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.727 0.277 -2.752 0.00 0.00 H+0 HETATM 112 H UNK 0 -5.362 0.008 -1.372 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.186 -1.472 1.028 0.00 0.00 H+0 HETATM 114 H UNK 0 -5.371 1.957 -0.232 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.516 1.881 2.425 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.919 2.016 1.743 0.00 0.00 H+0 HETATM 117 H UNK 0 -4.601 0.397 2.364 0.00 0.00 H+0 HETATM 118 H UNK 0 -7.968 3.832 1.359 0.00 0.00 H+0 HETATM 119 H UNK 0 -7.965 3.082 -0.257 0.00 0.00 H+0 HETATM 120 H UNK 0 -6.445 3.467 0.557 0.00 0.00 H+0 HETATM 121 H UNK 0 -7.632 1.341 -1.356 0.00 0.00 H+0 HETATM 122 H UNK 0 -7.306 -0.467 -1.092 0.00 0.00 H+0 HETATM 123 H UNK 0 -9.389 1.065 0.466 0.00 0.00 H+0 HETATM 124 H UNK 0 -10.728 1.771 -0.322 0.00 0.00 H+0 HETATM 125 H UNK 0 -10.917 1.834 -3.326 0.00 0.00 H+0 HETATM 126 H UNK 0 -9.692 2.737 -2.326 0.00 0.00 H+0 HETATM 127 H UNK 0 -11.746 4.113 -2.856 0.00 0.00 H+0 HETATM 128 H UNK 0 -10.414 4.383 -0.953 0.00 0.00 H+0 HETATM 129 H UNK 0 -13.515 2.596 -2.874 0.00 0.00 H+0 HETATM 130 H UNK 0 -14.850 3.466 -1.370 0.00 0.00 H+0 HETATM 131 H UNK 0 -14.129 1.071 -1.302 0.00 0.00 H+0 HETATM 132 H UNK 0 -12.313 2.373 0.811 0.00 0.00 H+0 HETATM 133 H UNK 0 -13.335 0.845 0.932 0.00 0.00 H+0 HETATM 134 H UNK 0 -14.087 2.429 0.651 0.00 0.00 H+0 HETATM 135 H UNK 0 -8.263 -1.691 0.064 0.00 0.00 H+0 HETATM 136 H UNK 0 -11.002 -1.276 1.413 0.00 0.00 H+0 HETATM 137 H UNK 0 -9.954 -2.688 1.380 0.00 0.00 H+0 HETATM 138 H UNK 0 -10.827 -3.404 -0.541 0.00 0.00 H+0 HETATM 139 H UNK 0 -11.796 -1.857 -0.723 0.00 0.00 H+0 HETATM 140 H UNK 0 -10.155 -2.023 -1.399 0.00 0.00 H+0 HETATM 141 H UNK 0 -8.775 0.295 2.334 0.00 0.00 H+0 HETATM 142 H UNK 0 -9.124 -1.787 3.493 0.00 0.00 H+0 HETATM 143 H UNK 0 -7.340 -1.614 3.485 0.00 0.00 H+0 HETATM 144 H UNK 0 -8.081 -2.678 2.256 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.797 -4.775 -0.290 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.104 -5.720 0.825 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.009 -4.326 3.381 0.00 0.00 H+0 HETATM 148 H UNK 0 1.849 -3.151 3.285 0.00 0.00 H+0 HETATM 149 H UNK 0 1.325 -2.959 0.378 0.00 0.00 H+0 HETATM 150 H UNK 0 1.926 -5.041 -0.055 0.00 0.00 H+0 HETATM 151 H UNK 0 3.227 -5.155 1.111 0.00 0.00 H+0 HETATM 152 H UNK 0 3.375 -4.159 -0.470 0.00 0.00 H+0 HETATM 153 H UNK 0 8.036 -0.379 1.363 0.00 0.00 H+0 HETATM 154 H UNK 0 8.702 -1.557 0.150 0.00 0.00 H+0 HETATM 155 H UNK 0 8.631 1.455 -0.043 0.00 0.00 H+0 HETATM 156 H UNK 0 9.913 2.236 0.847 0.00 0.00 H+0 HETATM 157 H UNK 0 10.046 0.717 2.783 0.00 0.00 H+0 HETATM 158 H UNK 0 11.884 0.676 2.556 0.00 0.00 H+0 HETATM 159 H UNK 0 11.822 2.562 3.813 0.00 0.00 H+0 HETATM 160 H UNK 0 9.938 3.787 4.125 0.00 0.00 H+0 HETATM 161 H UNK 0 11.842 4.496 2.687 0.00 0.00 H+0 HETATM 162 H UNK 0 10.152 5.161 1.287 0.00 0.00 H+0 HETATM 163 H UNK 0 13.124 3.486 1.117 0.00 0.00 H+0 HETATM 164 H UNK 0 10.723 4.428 -0.534 0.00 0.00 H+0 HETATM 165 H UNK 0 12.175 5.317 0.002 0.00 0.00 H+0 HETATM 166 H UNK 0 12.331 3.911 -1.133 0.00 0.00 H+0 CONECT 1 2 75 76 77 CONECT 2 1 3 78 79 CONECT 3 2 4 64 80 CONECT 4 3 5 6 81 CONECT 5 4 82 83 84 CONECT 6 4 7 CONECT 7 6 8 10 63 CONECT 8 7 9 CONECT 9 8 85 86 87 CONECT 10 7 11 12 88 CONECT 11 10 89 90 91 CONECT 12 10 13 14 92 CONECT 13 12 93 CONECT 14 12 15 16 94 CONECT 15 14 95 96 97 CONECT 16 14 17 61 98 CONECT 17 16 18 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 99 CONECT 21 20 22 100 CONECT 22 21 23 101 CONECT 23 22 24 102 CONECT 24 23 25 26 103 CONECT 25 24 104 105 106 CONECT 26 24 27 54 107 CONECT 27 26 28 29 108 CONECT 28 27 109 110 111 CONECT 29 27 30 31 112 CONECT 30 29 113 CONECT 31 29 32 33 114 CONECT 32 31 115 116 117 CONECT 33 31 34 36 53 CONECT 34 33 35 CONECT 35 34 118 119 120 CONECT 36 33 37 121 122 CONECT 37 36 38 48 123 CONECT 38 37 39 CONECT 39 38 40 47 124 CONECT 40 39 41 125 126 CONECT 41 40 42 43 127 CONECT 42 41 128 CONECT 43 41 44 45 129 CONECT 44 43 130 CONECT 45 43 46 47 131 CONECT 46 45 132 133 134 CONECT 47 45 39 CONECT 48 37 49 51 135 CONECT 49 48 50 136 137 CONECT 50 49 138 139 140 CONECT 51 48 52 53 141 CONECT 52 51 142 143 144 CONECT 53 51 33 CONECT 54 26 55 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 145 CONECT 58 57 59 146 CONECT 59 58 60 147 CONECT 60 59 61 148 CONECT 61 60 62 16 149 CONECT 62 61 150 151 152 CONECT 63 7 64 153 154 CONECT 64 63 65 3 155 CONECT 65 64 66 CONECT 66 65 67 74 156 CONECT 67 66 68 157 158 CONECT 68 67 69 70 159 CONECT 69 68 160 CONECT 70 68 71 72 161 CONECT 71 70 162 CONECT 72 70 73 74 163 CONECT 73 72 164 165 166 CONECT 74 72 66 CONECT 75 1 CONECT 76 1 CONECT 77 1 CONECT 78 2 CONECT 79 2 CONECT 80 3 CONECT 81 4 CONECT 82 5 CONECT 83 5 CONECT 84 5 CONECT 85 9 CONECT 86 9 CONECT 87 9 CONECT 88 10 CONECT 89 11 CONECT 90 11 CONECT 91 11 CONECT 92 12 CONECT 93 13 CONECT 94 14 CONECT 95 15 CONECT 96 15 CONECT 97 15 CONECT 98 16 CONECT 99 20 CONECT 100 21 CONECT 101 22 CONECT 102 23 CONECT 103 24 CONECT 104 25 CONECT 105 25 CONECT 106 25 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 32 CONECT 116 32 CONECT 117 32 CONECT 118 35 CONECT 119 35 CONECT 120 35 CONECT 121 36 CONECT 122 36 CONECT 123 37 CONECT 124 39 CONECT 125 40 CONECT 126 40 CONECT 127 41 CONECT 128 42 CONECT 129 43 CONECT 130 44 CONECT 131 45 CONECT 132 46 CONECT 133 46 CONECT 134 46 CONECT 135 48 CONECT 136 49 CONECT 137 49 CONECT 138 50 CONECT 139 50 CONECT 140 50 CONECT 141 51 CONECT 142 52 CONECT 143 52 CONECT 144 52 CONECT 145 57 CONECT 146 58 CONECT 147 59 CONECT 148 60 CONECT 149 61 CONECT 150 62 CONECT 151 62 CONECT 152 62 CONECT 153 63 CONECT 154 63 CONECT 155 64 CONECT 156 66 CONECT 157 67 CONECT 158 67 CONECT 159 68 CONECT 160 69 CONECT 161 70 CONECT 162 71 CONECT 163 72 CONECT 164 73 CONECT 165 73 CONECT 166 73 MASTER 0 0 0 0 0 0 0 0 166 0 340 0 END SMILES for NP0023869 (11,11'-O-dimethylelaiophylin)[H]O[C@]([H])([C@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)\C([H])=C(\[H])/C(/[H])=C([H])\[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)\C([H])=C(\[H])/C(/[H])=C([H])\[C@]1([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]1(OC([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C2([H])[H])C1([H])[H])[C@]([H])(C([H])([H])[H])[C@]1(OC([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C2([H])[H])C1([H])[H] INCHI for NP0023869 (11,11'-O-dimethylelaiophylin)InChI=1S/C56H92O18/c1-15-39-35(9)73-55(65-13,27-43(39)69-47-25-41(57)51(63)37(11)67-47)33(7)49(61)31(5)53-29(3)21-17-19-24-46(60)72-54(30(4)22-18-20-23-45(59)71-53)32(6)50(62)34(8)56(66-14)28-44(40(16-2)36(10)74-56)70-48-26-42(58)52(64)38(12)68-48/h17-24,29-44,47-54,57-58,61-64H,15-16,25-28H2,1-14H3/b21-17-,22-18-,23-20-,24-19-/t29-,30-,31-,32-,33-,34-,35+,36+,37-,38-,39+,40+,41-,42-,43+,44+,47-,48-,49+,50+,51+,52+,53-,54-,55+,56+/m0/s1 3D Structure for NP0023869 (11,11'-O-dimethylelaiophylin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C56H92O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1053.3340 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1052.62837 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3Z,5Z,7S,8S,11Z,13Z,15S,16S)-8,16-bis[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-{[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3Z,5Z,7S,8S,11Z,13Z,15S,16S)-8,16-bis[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-{[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@@H]1[C@@H](C)O[C@@](C[C@H]1O[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1)(OC)[C@@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)\C=C/C=C\[C@H](C)[C@H](OC(=O)\C=C/C=C\[C@@H]1C)[C@@H](C)[C@@H](O)[C@H](C)[C@]1(C[C@@H](O[C@H]2C[C@H](O)[C@H](O)[C@H](C)O2)[C@H](CC)[C@@H](C)O1)OC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C56H92O18/c1-15-39-35(9)73-55(65-13,27-43(39)69-47-25-41(57)51(63)37(11)67-47)33(7)49(61)31(5)53-29(3)21-17-19-24-46(60)72-54(30(4)22-18-20-23-45(59)71-53)32(6)50(62)34(8)56(66-14)28-44(40(16-2)36(10)74-56)70-48-26-42(58)52(64)38(12)68-48/h17-24,29-44,47-54,57-58,61-64H,15-16,25-28H2,1-14H3/b21-17-,22-18-,23-20-,24-19-/t29-,30-,31-,32-,33-,34-,35+,36+,37-,38-,39+,40+,41-,42-,43+,44+,47-,48-,49+,50+,51+,52+,53-,54-,55+,56+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BQBQRISTBZWETD-JFVSCUDGSA-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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