Showing NP-Card for 2-methylelaiophylin (NP0014852)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:54:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:18:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0014852 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 2-methylelaiophylin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 2-methylelaiophylin is found in Streptomyces sp. ICBB 9297. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0014852 (2-methylelaiophylin)
Mrv1652307042107083D
163167 0 0 0 0 999 V2000
10.6677 -0.9746 3.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7236 0.2026 3.0790 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3423 0.5876 1.6383 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4097 1.7554 1.6310 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1441 3.0840 1.7232 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5696 1.7729 0.5371 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7440 0.6627 0.6451 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3214 0.6518 1.9930 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5415 0.9449 -0.2563 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1583 1.1431 -1.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5353 -0.1500 -0.1697 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1752 -1.3304 -0.6758 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2663 0.0214 -0.8774 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4742 0.1394 -2.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3593 1.1576 -0.3869 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2084 1.2753 -1.0599 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3071 1.9088 -1.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0930 3.1253 -1.7197 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3321 2.3621 -1.3702 O 0 0 0 0 0 0 0 0 0 0 0 0
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-12.5699 -2.7619 0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
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-9.5813 1.2116 -1.6393 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4310 0.9119 -3.1141 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.2234 1.8650 -3.9744 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0614 2.6159 -1.3921 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.2469 3.5002 -1.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1843 2.6340 -0.3055 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7783 1.2220 0.5206 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4134 2.2119 1.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3789 3.4875 1.0194 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9436 1.9964 2.6701 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2646 3.0372 3.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2492 0.9689 3.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1707 -0.1195 2.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1683 -0.0273 1.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0724 1.0378 1.1049 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9400 2.3665 1.7664 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4855 -0.5748 0.3626 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9226 -0.5902 0.8375 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7148 -0.8415 -0.2824 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3393 -2.0677 -0.2383 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9094 -2.9773 -1.3762 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0059 -4.0455 -1.4737 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1384 -4.5560 -0.1778 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2892 -3.4056 -1.9491 C 0 0 2 0 0 0 0 0 0 0 0 0
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12.1939 -1.9371 -1.5970 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5655 -1.3440 -1.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7162 -1.8501 -0.2923 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3370 -0.9323 2.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0670 -1.9131 3.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2814 -0.8640 4.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2536 1.0625 3.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8129 -0.0957 3.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.8169 1.6895 2.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6249 3.3703 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.4062 3.8634 1.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0765 -0.3045 2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.1219 1.7384 -1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5613 1.7986 -2.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5159 0.2125 -2.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3842 -0.4334 0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4075 1.1548 -2.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3954 -0.3324 -2.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6629 -0.5009 -2.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1032 -1.2342 0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3424 4.0349 3.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4603 3.0675 4.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2465 2.7796 4.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0069 0.9271 4.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3448 -1.1316 2.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3654 -0.9758 0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0765 0.6749 1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2971 3.0990 1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9821 2.8501 1.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8648 2.2283 2.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9048 -1.4209 0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4335 -0.8438 -0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0170 -1.5129 1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1376 -2.6470 0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.6214 -4.8400 -2.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3896 -5.1807 -0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
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14.2924 -2.0933 -1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0014852 (2-methylelaiophylin)
RDKit 3D
163167 0 0 0 0 0 0 0 0999 V2000
10.6677 -0.9746 3.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7236 0.2026 3.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3423 0.5876 1.6383 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4097 1.7554 1.6310 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1441 3.0840 1.7232 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5696 1.7729 0.5371 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7440 0.6627 0.6451 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3214 0.6518 1.9930 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5415 0.9449 -0.2563 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1583 1.1431 -1.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5353 -0.1500 -0.1697 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1752 -1.3304 -0.6758 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2663 0.0214 -0.8774 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4742 0.1394 -2.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3593 1.1576 -0.3869 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2084 1.2753 -1.0599 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3071 1.9088 -1.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0930 3.1253 -1.7197 O 0 0 0 0 0 0 0 0 0 0 0 0
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72163 1 0
M END
3D SDF for NP0014852 (2-methylelaiophylin)
Mrv1652307042107083D
163167 0 0 0 0 999 V2000
10.6677 -0.9746 3.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7236 0.2026 3.0790 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3423 0.5876 1.6383 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4097 1.7554 1.6310 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1441 3.0840 1.7232 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5696 1.7729 0.5371 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7440 0.6627 0.6451 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3214 0.6518 1.9930 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5415 0.9449 -0.2563 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1583 1.1431 -1.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5353 -0.1500 -0.1697 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1752 -1.3304 -0.6758 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2663 0.0214 -0.8774 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4742 0.1394 -2.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3593 1.1576 -0.3869 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2084 1.2753 -1.0599 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3071 1.9088 -1.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.9400 2.3665 1.7664 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0765 0.6749 1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2971 3.0990 1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9821 2.8501 1.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8648 2.2283 2.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
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14.2924 -2.0933 -1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
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8 84 1 0 0 0 0
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10 86 1 0 0 0 0
10 87 1 0 0 0 0
10 88 1 0 0 0 0
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29110 1 0 0 0 0
30111 1 1 0 0 0
31112 1 0 0 0 0
31113 1 0 0 0 0
31114 1 0 0 0 0
33115 1 0 0 0 0
34116 1 0 0 0 0
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42125 1 0 0 0 0
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70159 1 0 0 0 0
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72162 1 0 0 0 0
72163 1 0 0 0 0
M END
> <DATABASE_ID>
NP0014852
> <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(=C(\[H])/C(/[H])=C([H])\[C@]1([H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]1(O[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(O[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/C55H90O18/c1-14-38-34(10)72-54(64,25-42(38)68-45-23-40(56)49(61)36(12)66-45)32(8)47(59)30(6)51-28(4)20-18-21-29(5)53(63)71-52(27(3)19-16-17-22-44(58)70-51)31(7)48(60)33(9)55(65)26-43(39(15-2)35(11)73-55)69-46-24-41(57)50(62)37(13)67-46/h16-22,27-28,30-43,45-52,56-57,59-62,64-65H,14-15,23-26H2,1-13H3/b19-16-,20-18-,22-17-,29-21-/t27-,28-,30-,31-,32-,33-,34+,35+,36-,37-,38+,39+,40-,41-,42+,43+,45-,46-,47+,48+,49+,50+,51-,52-,54+,55+/m0/s1
> <INCHI_KEY>
LMEAUGPRDIBMKA-RPBJXGIGSA-N
> <FORMULA>
C55H90O18
> <MOLECULAR_WEIGHT>
1039.307
> <EXACT_MASS>
1038.612716058
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
163
> <JCHEM_AVERAGE_POLARIZABILITY>
114.04025773142554
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <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-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-3,7,15-trimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
> <ALOGPS_LOGP>
3.60
> <JCHEM_LOGP>
6.794202162666668
> <ALOGPS_LOGS>
-4.90
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.947839930581102
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.373987789728607
> <JCHEM_PKA_STRONGEST_BASIC>
-3.034777748937554
> <JCHEM_POLAR_SURFACE_AREA>
269.82
> <JCHEM_REFRACTIVITY>
270.49490000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.32e-02 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-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-3,7,15-trimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0014852 (2-methylelaiophylin)
RDKit 3D
163167 0 0 0 0 0 0 0 0999 V2000
10.6677 -0.9746 3.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7236 0.2026 3.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3423 0.5876 1.6383 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4097 1.7554 1.6310 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1441 3.0840 1.7232 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5696 1.7729 0.5371 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7440 0.6627 0.6451 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3214 0.6518 1.9930 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5415 0.9449 -0.2563 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1583 1.1431 -1.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5353 -0.1500 -0.1697 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1752 -1.3304 -0.6758 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2663 0.0214 -0.8774 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4742 0.1394 -2.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3593 1.1576 -0.3869 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2084 1.2753 -1.0599 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3071 1.9088 -1.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0930 3.1253 -1.7197 O 0 0 0 0 0 0 0 0 0 0 0 0
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-12.5699 -2.7619 0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.2234 1.8650 -3.9744 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2492 0.9689 3.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1707 -0.1195 2.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1683 -0.0273 1.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0724 1.0378 1.1049 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9400 2.3665 1.7664 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4855 -0.5748 0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9226 -0.5902 0.8375 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7148 -0.8415 -0.2824 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3393 -2.0677 -0.2383 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9094 -2.9773 -1.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0059 -4.0455 -1.4737 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1384 -4.5560 -0.1778 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2892 -3.4056 -1.9491 C 0 0 2 0 0 0 0 0 0 0 0 0
13.3199 -3.9475 -1.1477 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1939 -1.9371 -1.5970 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5655 -1.3440 -1.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7162 -1.8501 -0.2923 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3370 -0.9323 2.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0670 -1.9131 3.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2814 -0.8640 4.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2536 1.0625 3.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8129 -0.0957 3.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3186 0.9705 1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8169 1.6895 2.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6249 3.3703 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8458 3.0245 2.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4062 3.8634 1.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0765 -0.3045 2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1234 1.9061 0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1219 1.7384 -1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5613 1.7986 -2.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5159 0.2125 -2.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3842 -0.4334 0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6060 -2.1049 -0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6588 -0.9192 -0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4075 1.1548 -2.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3954 -0.3324 -2.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6629 -0.5009 -2.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0793 2.0367 -0.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8404 1.8382 -3.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1585 -0.4316 -3.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7342 -1.6714 -2.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3813 -2.1539 -0.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1032 -1.2342 0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0327 -2.0286 -0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8098 -2.8005 -1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4537 -0.6510 1.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2465 2.7796 4.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0069 0.9271 4.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3448 -1.1316 2.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3654 -0.9758 0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0765 0.6749 1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2971 3.0990 1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9821 2.8501 1.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8648 2.2283 2.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9048 -1.4209 0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4335 -0.8438 -0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0170 -1.5129 1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1376 -2.6470 0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7546 -2.4383 -2.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0042 -3.5233 -1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6214 -4.8400 -2.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3896 -5.1807 -0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4789 -3.5855 -3.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0947 -3.8796 -0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5498 -1.3835 -2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8210 -1.0829 -2.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5990 -0.4522 -0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2924 -2.0933 -1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
4 6 1 0
6 7 1 0
7 8 1 1
7 9 1 0
9 10 1 0
9 11 1 0
11 12 1 0
11 13 1 0
13 14 1 0
13 15 1 0
15 16 1 0
16 17 1 0
17 18 2 0
17 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 1 0
23 25 1 0
25 26 1 0
26 27 1 0
26 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
30 32 1 0
32 33 1 6
32 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
39 41 1 0
41 42 1 0
41 43 1 0
43 44 1 0
43 45 1 0
35 46 1 0
46 47 1 0
47 48 1 0
46 49 1 0
49 50 1 0
49 51 1 0
25 52 1 0
52 53 1 0
53 54 2 0
53 55 1 0
55 56 1 0
55 57 2 0
57 58 1 0
58 59 2 0
59 60 1 0
60 61 1 0
7 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
67 69 1 0
69 70 1 0
69 71 1 0
71 72 1 0
71 73 1 0
63 3 1 0
73 65 1 0
60 15 1 0
51 32 1 0
45 37 1 0
1 74 1 0
1 75 1 0
1 76 1 0
2 77 1 0
2 78 1 0
3 79 1 6
4 80 1 1
5 81 1 0
5 82 1 0
5 83 1 0
8 84 1 0
9 85 1 1
10 86 1 0
10 87 1 0
10 88 1 0
11 89 1 1
12 90 1 0
13 91 1 6
14 92 1 0
14 93 1 0
14 94 1 0
15 95 1 1
19 96 1 0
20 97 1 0
21 98 1 0
22 99 1 0
23100 1 1
24101 1 0
24102 1 0
24103 1 0
25104 1 6
26105 1 6
27106 1 0
27107 1 0
27108 1 0
28109 1 1
29110 1 0
30111 1 1
31112 1 0
31113 1 0
31114 1 0
33115 1 0
34116 1 0
34117 1 0
35118 1 6
37119 1 6
38120 1 0
38121 1 0
39122 1 1
40123 1 0
41124 1 1
42125 1 0
43126 1 1
44127 1 0
44128 1 0
44129 1 0
46130 1 1
47131 1 0
47132 1 0
48133 1 0
48134 1 0
48135 1 0
49136 1 6
50137 1 0
50138 1 0
50139 1 0
56140 1 0
56141 1 0
56142 1 0
57143 1 0
58144 1 0
59145 1 0
60146 1 1
61147 1 0
61148 1 0
61149 1 0
62150 1 0
62151 1 0
63152 1 1
65153 1 1
66154 1 0
66155 1 0
67156 1 6
68157 1 0
69158 1 6
70159 1 0
71160 1 6
72161 1 0
72162 1 0
72163 1 0
M END
PDB for NP0014852 (2-methylelaiophylin)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 10.668 -0.975 3.111 0.00 0.00 C+0 HETATM 2 C UNK 0 9.724 0.203 3.079 0.00 0.00 C+0 HETATM 3 C UNK 0 9.342 0.588 1.638 0.00 0.00 C+0 HETATM 4 C UNK 0 8.410 1.755 1.631 0.00 0.00 C+0 HETATM 5 C UNK 0 9.144 3.084 1.723 0.00 0.00 C+0 HETATM 6 O UNK 0 7.570 1.773 0.537 0.00 0.00 O+0 HETATM 7 C UNK 0 6.744 0.663 0.645 0.00 0.00 C+0 HETATM 8 O UNK 0 6.321 0.652 1.993 0.00 0.00 O+0 HETATM 9 C UNK 0 5.542 0.945 -0.256 0.00 0.00 C+0 HETATM 10 C UNK 0 6.158 1.143 -1.635 0.00 0.00 C+0 HETATM 11 C UNK 0 4.535 -0.150 -0.170 0.00 0.00 C+0 HETATM 12 O UNK 0 5.175 -1.330 -0.676 0.00 0.00 O+0 HETATM 13 C UNK 0 3.266 0.021 -0.877 0.00 0.00 C+0 HETATM 14 C UNK 0 3.474 0.139 -2.356 0.00 0.00 C+0 HETATM 15 C UNK 0 2.359 1.158 -0.387 0.00 0.00 C+0 HETATM 16 O UNK 0 1.208 1.275 -1.060 0.00 0.00 O+0 HETATM 17 C UNK 0 0.307 1.909 -1.786 0.00 0.00 C+0 HETATM 18 O UNK 0 -0.093 3.125 -1.720 0.00 0.00 O+0 HETATM 19 C UNK 0 -0.438 1.222 -2.891 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.638 -0.095 -2.913 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.222 -1.063 -1.963 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.909 -1.353 -0.890 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.135 -0.911 -0.329 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.298 -1.806 -0.844 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.571 0.502 -0.272 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.074 0.570 0.142 0.00 0.00 C+0 HETATM 27 C UNK 0 -4.314 0.020 1.507 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.560 1.961 0.020 0.00 0.00 C+0 HETATM 29 O UNK 0 -4.332 2.362 -1.370 0.00 0.00 O+0 HETATM 30 C UNK 0 -5.941 2.337 0.277 0.00 0.00 C+0 HETATM 31 C UNK 0 -6.519 2.094 1.638 0.00 0.00 C+0 HETATM 32 C UNK 0 -6.988 2.014 -0.760 0.00 0.00 C+0 HETATM 33 O UNK 0 -6.746 2.602 -1.982 0.00 0.00 O+0 HETATM 34 C UNK 0 -7.302 0.557 -0.794 0.00 0.00 C+0 HETATM 35 C UNK 0 -8.763 0.215 -0.853 0.00 0.00 C+0 HETATM 36 O UNK 0 -9.209 0.060 0.445 0.00 0.00 O+0 HETATM 37 C UNK 0 -9.638 -1.209 0.777 0.00 0.00 C+0 HETATM 38 C UNK 0 -8.740 -1.700 1.897 0.00 0.00 C+0 HETATM 39 C UNK 0 -9.157 -3.080 2.282 0.00 0.00 C+0 HETATM 40 O UNK 0 -8.132 -3.963 1.881 0.00 0.00 O+0 HETATM 41 C UNK 0 -10.447 -3.485 1.649 0.00 0.00 C+0 HETATM 42 O UNK 0 -10.274 -4.100 0.411 0.00 0.00 O+0 HETATM 43 C UNK 0 -11.460 -2.367 1.615 0.00 0.00 C+0 HETATM 44 C UNK 0 -12.570 -2.762 0.666 0.00 0.00 C+0 HETATM 45 O UNK 0 -10.929 -1.151 1.295 0.00 0.00 O+0 HETATM 46 C UNK 0 -9.581 1.212 -1.639 0.00 0.00 C+0 HETATM 47 C UNK 0 -9.431 0.912 -3.114 0.00 0.00 C+0 HETATM 48 C UNK 0 -10.223 1.865 -3.974 0.00 0.00 C+0 HETATM 49 C UNK 0 -9.061 2.616 -1.392 0.00 0.00 C+0 HETATM 50 C UNK 0 -10.247 3.500 -1.083 0.00 0.00 C+0 HETATM 51 O UNK 0 -8.184 2.634 -0.306 0.00 0.00 O+0 HETATM 52 O UNK 0 -1.778 1.222 0.521 0.00 0.00 O+0 HETATM 53 C UNK 0 -1.413 2.212 1.278 0.00 0.00 C+0 HETATM 54 O UNK 0 -1.379 3.487 1.019 0.00 0.00 O+0 HETATM 55 C UNK 0 -0.944 1.996 2.670 0.00 0.00 C+0 HETATM 56 C UNK 0 -1.265 3.037 3.726 0.00 0.00 C+0 HETATM 57 C UNK 0 -0.249 0.969 3.102 0.00 0.00 C+0 HETATM 58 C UNK 0 0.171 -0.120 2.279 0.00 0.00 C+0 HETATM 59 C UNK 0 1.168 -0.027 1.444 0.00 0.00 C+0 HETATM 60 C UNK 0 2.072 1.038 1.105 0.00 0.00 C+0 HETATM 61 C UNK 0 1.940 2.366 1.766 0.00 0.00 C+0 HETATM 62 C UNK 0 7.486 -0.575 0.363 0.00 0.00 C+0 HETATM 63 C UNK 0 8.923 -0.590 0.838 0.00 0.00 C+0 HETATM 64 O UNK 0 9.715 -0.842 -0.282 0.00 0.00 O+0 HETATM 65 C UNK 0 10.339 -2.068 -0.238 0.00 0.00 C+0 HETATM 66 C UNK 0 9.909 -2.977 -1.376 0.00 0.00 C+0 HETATM 67 C UNK 0 11.006 -4.045 -1.474 0.00 0.00 C+0 HETATM 68 O UNK 0 11.138 -4.556 -0.178 0.00 0.00 O+0 HETATM 69 C UNK 0 12.289 -3.406 -1.949 0.00 0.00 C+0 HETATM 70 O UNK 0 13.320 -3.947 -1.148 0.00 0.00 O+0 HETATM 71 C UNK 0 12.194 -1.937 -1.597 0.00 0.00 C+0 HETATM 72 C UNK 0 13.566 -1.344 -1.644 0.00 0.00 C+0 HETATM 73 O UNK 0 11.716 -1.850 -0.292 0.00 0.00 O+0 HETATM 74 H UNK 0 11.337 -0.932 2.253 0.00 0.00 H+0 HETATM 75 H UNK 0 10.067 -1.913 3.182 0.00 0.00 H+0 HETATM 76 H UNK 0 11.281 -0.864 4.055 0.00 0.00 H+0 HETATM 77 H UNK 0 10.254 1.063 3.554 0.00 0.00 H+0 HETATM 78 H UNK 0 8.813 -0.096 3.655 0.00 0.00 H+0 HETATM 79 H UNK 0 10.319 0.971 1.211 0.00 0.00 H+0 HETATM 80 H UNK 0 7.817 1.690 2.582 0.00 0.00 H+0 HETATM 81 H UNK 0 9.625 3.370 0.785 0.00 0.00 H+0 HETATM 82 H UNK 0 9.846 3.025 2.587 0.00 0.00 H+0 HETATM 83 H UNK 0 8.406 3.863 1.990 0.00 0.00 H+0 HETATM 84 H UNK 0 6.077 -0.305 2.163 0.00 0.00 H+0 HETATM 85 H UNK 0 5.123 1.906 0.075 0.00 0.00 H+0 HETATM 86 H UNK 0 7.122 1.738 -1.492 0.00 0.00 H+0 HETATM 87 H UNK 0 5.561 1.799 -2.291 0.00 0.00 H+0 HETATM 88 H UNK 0 6.516 0.213 -2.102 0.00 0.00 H+0 HETATM 89 H UNK 0 4.384 -0.433 0.934 0.00 0.00 H+0 HETATM 90 H UNK 0 4.606 -2.105 -0.544 0.00 0.00 H+0 HETATM 91 H UNK 0 2.659 -0.919 -0.701 0.00 0.00 H+0 HETATM 92 H UNK 0 3.408 1.155 -2.765 0.00 0.00 H+0 HETATM 93 H UNK 0 4.395 -0.332 -2.649 0.00 0.00 H+0 HETATM 94 H UNK 0 2.663 -0.501 -2.846 0.00 0.00 H+0 HETATM 95 H UNK 0 3.079 2.037 -0.401 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.840 1.838 -3.729 0.00 0.00 H+0 HETATM 97 H UNK 0 -1.159 -0.432 -3.854 0.00 0.00 H+0 HETATM 98 H UNK 0 0.734 -1.671 -2.154 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.381 -2.154 -0.268 0.00 0.00 H+0 HETATM 100 H UNK 0 -2.103 -1.234 0.763 0.00 0.00 H+0 HETATM 101 H UNK 0 -3.698 -1.457 -1.790 0.00 0.00 H+0 HETATM 102 H UNK 0 -4.033 -2.029 -0.082 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.810 -2.801 -1.081 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.686 0.798 -1.360 0.00 0.00 H+0 HETATM 105 H UNK 0 -4.585 -0.141 -0.549 0.00 0.00 H+0 HETATM 106 H UNK 0 -5.179 -0.705 1.565 0.00 0.00 H+0 HETATM 107 H UNK 0 -4.383 0.822 2.283 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.454 -0.651 1.780 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.879 2.639 0.564 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.246 3.358 -1.378 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.926 3.497 0.244 0.00 0.00 H+0 HETATM 112 H UNK 0 -7.490 2.684 1.738 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.862 2.602 2.386 0.00 0.00 H+0 HETATM 114 H UNK 0 -6.664 1.066 1.940 0.00 0.00 H+0 HETATM 115 H UNK 0 -6.639 3.573 -1.816 0.00 0.00 H+0 HETATM 116 H UNK 0 -6.787 0.002 -1.602 0.00 0.00 H+0 HETATM 117 H UNK 0 -6.867 0.118 0.153 0.00 0.00 H+0 HETATM 118 H UNK 0 -8.863 -0.762 -1.360 0.00 0.00 H+0 HETATM 119 H UNK 0 -9.541 -1.894 -0.065 0.00 0.00 H+0 HETATM 120 H UNK 0 -8.941 -1.010 2.767 0.00 0.00 H+0 HETATM 121 H UNK 0 -7.661 -1.623 1.648 0.00 0.00 H+0 HETATM 122 H UNK 0 -9.259 -3.146 3.405 0.00 0.00 H+0 HETATM 123 H UNK 0 -8.518 -4.875 1.856 0.00 0.00 H+0 HETATM 124 H UNK 0 -10.884 -4.288 2.312 0.00 0.00 H+0 HETATM 125 H UNK 0 -10.988 -4.757 0.275 0.00 0.00 H+0 HETATM 126 H UNK 0 -11.917 -2.280 2.628 0.00 0.00 H+0 HETATM 127 H UNK 0 -12.827 -3.849 0.807 0.00 0.00 H+0 HETATM 128 H UNK 0 -12.293 -2.643 -0.392 0.00 0.00 H+0 HETATM 129 H UNK 0 -13.513 -2.202 0.885 0.00 0.00 H+0 HETATM 130 H UNK 0 -10.643 1.179 -1.411 0.00 0.00 H+0 HETATM 131 H UNK 0 -8.385 0.946 -3.454 0.00 0.00 H+0 HETATM 132 H UNK 0 -9.806 -0.112 -3.356 0.00 0.00 H+0 HETATM 133 H UNK 0 -11.295 1.917 -3.665 0.00 0.00 H+0 HETATM 134 H UNK 0 -9.731 2.837 -3.991 0.00 0.00 H+0 HETATM 135 H UNK 0 -10.247 1.445 -5.013 0.00 0.00 H+0 HETATM 136 H UNK 0 -8.597 3.008 -2.305 0.00 0.00 H+0 HETATM 137 H UNK 0 -10.646 3.927 -2.022 0.00 0.00 H+0 HETATM 138 H UNK 0 -9.884 4.287 -0.390 0.00 0.00 H+0 HETATM 139 H UNK 0 -11.012 2.843 -0.577 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.342 4.035 3.289 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.460 3.067 4.489 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.247 2.780 4.184 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.007 0.927 4.201 0.00 0.00 H+0 HETATM 144 H UNK 0 -0.345 -1.132 2.372 0.00 0.00 H+0 HETATM 145 H UNK 0 1.365 -0.976 0.862 0.00 0.00 H+0 HETATM 146 H UNK 0 3.076 0.675 1.532 0.00 0.00 H+0 HETATM 147 H UNK 0 1.297 3.099 1.294 0.00 0.00 H+0 HETATM 148 H UNK 0 2.982 2.850 1.658 0.00 0.00 H+0 HETATM 149 H UNK 0 1.865 2.228 2.848 0.00 0.00 H+0 HETATM 150 H UNK 0 6.905 -1.421 0.857 0.00 0.00 H+0 HETATM 151 H UNK 0 7.434 -0.844 -0.723 0.00 0.00 H+0 HETATM 152 H UNK 0 9.017 -1.513 1.494 0.00 0.00 H+0 HETATM 153 H UNK 0 10.138 -2.647 0.686 0.00 0.00 H+0 HETATM 154 H UNK 0 9.755 -2.438 -2.311 0.00 0.00 H+0 HETATM 155 H UNK 0 9.004 -3.523 -1.050 0.00 0.00 H+0 HETATM 156 H UNK 0 10.621 -4.840 -2.112 0.00 0.00 H+0 HETATM 157 H UNK 0 10.390 -5.181 -0.015 0.00 0.00 H+0 HETATM 158 H UNK 0 12.479 -3.586 -3.007 0.00 0.00 H+0 HETATM 159 H UNK 0 13.095 -3.880 -0.200 0.00 0.00 H+0 HETATM 160 H UNK 0 11.550 -1.383 -2.313 0.00 0.00 H+0 HETATM 161 H UNK 0 13.821 -1.083 -2.706 0.00 0.00 H+0 HETATM 162 H UNK 0 13.599 -0.452 -0.991 0.00 0.00 H+0 HETATM 163 H UNK 0 14.292 -2.093 -1.241 0.00 0.00 H+0 CONECT 1 2 74 75 76 CONECT 2 1 3 77 78 CONECT 3 2 4 63 79 CONECT 4 3 5 6 80 CONECT 5 4 81 82 83 CONECT 6 4 7 CONECT 7 6 8 9 62 CONECT 8 7 84 CONECT 9 7 10 11 85 CONECT 10 9 86 87 88 CONECT 11 9 12 13 89 CONECT 12 11 90 CONECT 13 11 14 15 91 CONECT 14 13 92 93 94 CONECT 15 13 16 60 95 CONECT 16 15 17 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 96 CONECT 20 19 21 97 CONECT 21 20 22 98 CONECT 22 21 23 99 CONECT 23 22 24 25 100 CONECT 24 23 101 102 103 CONECT 25 23 26 52 104 CONECT 26 25 27 28 105 CONECT 27 26 106 107 108 CONECT 28 26 29 30 109 CONECT 29 28 110 CONECT 30 28 31 32 111 CONECT 31 30 112 113 114 CONECT 32 30 33 34 51 CONECT 33 32 115 CONECT 34 32 35 116 117 CONECT 35 34 36 46 118 CONECT 36 35 37 CONECT 37 36 38 45 119 CONECT 38 37 39 120 121 CONECT 39 38 40 41 122 CONECT 40 39 123 CONECT 41 39 42 43 124 CONECT 42 41 125 CONECT 43 41 44 45 126 CONECT 44 43 127 128 129 CONECT 45 43 37 CONECT 46 35 47 49 130 CONECT 47 46 48 131 132 CONECT 48 47 133 134 135 CONECT 49 46 50 51 136 CONECT 50 49 137 138 139 CONECT 51 49 32 CONECT 52 25 53 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 57 CONECT 56 55 140 141 142 CONECT 57 55 58 143 CONECT 58 57 59 144 CONECT 59 58 60 145 CONECT 60 59 61 15 146 CONECT 61 60 147 148 149 CONECT 62 7 63 150 151 CONECT 63 62 64 3 152 CONECT 64 63 65 CONECT 65 64 66 73 153 CONECT 66 65 67 154 155 CONECT 67 66 68 69 156 CONECT 68 67 157 CONECT 69 67 70 71 158 CONECT 70 69 159 CONECT 71 69 72 73 160 CONECT 72 71 161 162 163 CONECT 73 71 65 CONECT 74 1 CONECT 75 1 CONECT 76 1 CONECT 77 2 CONECT 78 2 CONECT 79 3 CONECT 80 4 CONECT 81 5 CONECT 82 5 CONECT 83 5 CONECT 84 8 CONECT 85 9 CONECT 86 10 CONECT 87 10 CONECT 88 10 CONECT 89 11 CONECT 90 12 CONECT 91 13 CONECT 92 14 CONECT 93 14 CONECT 94 14 CONECT 95 15 CONECT 96 19 CONECT 97 20 CONECT 98 21 CONECT 99 22 CONECT 100 23 CONECT 101 24 CONECT 102 24 CONECT 103 24 CONECT 104 25 CONECT 105 26 CONECT 106 27 CONECT 107 27 CONECT 108 27 CONECT 109 28 CONECT 110 29 CONECT 111 30 CONECT 112 31 CONECT 113 31 CONECT 114 31 CONECT 115 33 CONECT 116 34 CONECT 117 34 CONECT 118 35 CONECT 119 37 CONECT 120 38 CONECT 121 38 CONECT 122 39 CONECT 123 40 CONECT 124 41 CONECT 125 42 CONECT 126 43 CONECT 127 44 CONECT 128 44 CONECT 129 44 CONECT 130 46 CONECT 131 47 CONECT 132 47 CONECT 133 48 CONECT 134 48 CONECT 135 48 CONECT 136 49 CONECT 137 50 CONECT 138 50 CONECT 139 50 CONECT 140 56 CONECT 141 56 CONECT 142 56 CONECT 143 57 CONECT 144 58 CONECT 145 59 CONECT 146 60 CONECT 147 61 CONECT 148 61 CONECT 149 61 CONECT 150 62 CONECT 151 62 CONECT 152 63 CONECT 153 65 CONECT 154 66 CONECT 155 66 CONECT 156 67 CONECT 157 68 CONECT 158 69 CONECT 159 70 CONECT 160 71 CONECT 161 72 CONECT 162 72 CONECT 163 72 MASTER 0 0 0 0 0 0 0 0 163 0 334 0 END SMILES for NP0014852 (2-methylelaiophylin)[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(=C(\[H])/C(/[H])=C([H])\[C@]1([H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]1(O[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(O[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 NP0014852 (2-methylelaiophylin)InChI=1S/C55H90O18/c1-14-38-34(10)72-54(64,25-42(38)68-45-23-40(56)49(61)36(12)66-45)32(8)47(59)30(6)51-28(4)20-18-21-29(5)53(63)71-52(27(3)19-16-17-22-44(58)70-51)31(7)48(60)33(9)55(65)26-43(39(15-2)35(11)73-55)69-46-24-41(57)50(62)37(13)67-46/h16-22,27-28,30-43,45-52,56-57,59-62,64-65H,14-15,23-26H2,1-13H3/b19-16-,20-18-,22-17-,29-21-/t27-,28-,30-,31-,32-,33-,34+,35+,36-,37-,38+,39+,40-,41-,42+,43+,45-,46-,47+,48+,49+,50+,51-,52-,54+,55+/m0/s1 3D Structure for NP0014852 (2-methylelaiophylin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C55H90O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1039.3070 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1038.61272 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-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-3,7,15-trimethyl-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-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-3,7,15-trimethyl-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@](O)(C[C@H]1O[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1)[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\[C@@H]1C)[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@H](O)[C@H](O)[C@H](C)O2)[C@H](CC)[C@@H](C)O1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C55H90O18/c1-14-38-34(10)72-54(64,25-42(38)68-45-23-40(56)49(61)36(12)66-45)32(8)47(59)30(6)51-28(4)20-18-21-29(5)53(63)71-52(27(3)19-16-17-22-44(58)70-51)31(7)48(60)33(9)55(65)26-43(39(15-2)35(11)73-55)69-46-24-41(57)50(62)37(13)67-46/h16-22,27-28,30-43,45-52,56-57,59-62,64-65H,14-15,23-26H2,1-13H3/b19-16-,20-18-,22-17-,29-21-/t27-,28-,30-,31-,32-,33-,34+,35+,36-,37-,38+,39+,40-,41-,42+,43+,45-,46-,47+,48+,49+,50+,51-,52-,54+,55+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LMEAUGPRDIBMKA-RPBJXGIGSA-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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