Showing NP-Card for Catenulisporolide C (NP0018855)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 04:26:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:29:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0018855 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Catenulisporolide C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Catenulisporolide C is found in Catenulispora sp. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0018855 (Catenulisporolide C)
Mrv1652307042107423D
175179 0 0 0 0 999 V2000
5.2937 3.8718 -1.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0018855 (Catenulisporolide C)
RDKit 3D
175179 0 0 0 0 0 0 0 0999 V2000
5.2937 3.8718 -1.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2073 2.8074 -1.3853 C 0 0 1 0 0 0 0 0 0 0 0 0
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5.6441 0.9983 -0.3427 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1361 -0.2889 -0.5790 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4804 -0.3074 -0.8868 C 0 0 1 0 0 0 0 0 0 0 0 0
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9.7917 -0.8864 -0.5006 C 0 0 1 0 0 0 0 0 0 0 0 0
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11.5274 -0.5593 0.9951 C 0 0 1 0 0 0 0 0 0 0 0 0
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13.9040 -0.3547 2.6526 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0018855 (Catenulisporolide C)
Mrv1652307042107423D
175179 0 0 0 0 999 V2000
5.2937 3.8718 -1.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2073 2.8074 -1.3853 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4403 3.1719 -2.6718 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7579 1.4324 -1.4963 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6441 0.9983 -0.3427 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1361 -0.2889 -0.5790 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4804 -0.3074 -0.8868 C 0 0 1 0 0 0 0 0 0 0 0 0
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11.5274 -0.5593 0.9951 C 0 0 1 0 0 0 0 0 0 0 0 0
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12.8926 -1.4590 2.9028 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2223 -2.6535 2.2873 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9040 -0.3547 2.6526 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5343 0.7145 3.4768 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7422 0.0818 1.2078 C 0 0 1 0 0 0 0 0 0 0 0 0
15.0864 -0.0834 0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.9576 1.0211 0.9693 C 0 0 2 0 0 0 0 0 0 0 0 0
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7.9346 0.7299 -0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.3600 -0.7730 1.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9016 0.2348 -0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2774 0.4978 0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
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14.9374 -0.6913 2.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0707 0.7638 4.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3974 1.1298 1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5650 -1.0168 0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9890 -0.2824 -0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.0073 -0.1754 -3.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7051 -1.4332 -3.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9640 -3.5712 -1.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1564 -3.5816 -3.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1525 -3.1706 -1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7219 2.1183 1.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3696 -0.3218 2.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2759 0.6845 3.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6627 1.3971 2.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9372 0.9437 0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8814 -0.3087 2.7889 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9385 -1.2993 -0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8798 -2.9536 1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3357 -2.2299 1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4739 -1.5445 2.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0057 -1.9036 1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5113 -2.9893 -0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2006 -2.0502 0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0912 -1.2218 -1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7381 0.9836 0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1328 2.8564 -1.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8299 2.6648 -0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6869 3.8718 -2.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4296 2.2120 -2.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4505 2.2743 -0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7241 3.8518 -0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9800 4.9397 -2.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8008 3.3474 -2.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7168 4.6503 0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0985 4.8482 -0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8322 2.1355 -0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6384 2.2327 1.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3454 2.7893 1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4771 4.2214 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3909 2.6502 1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4657 0.0039 -0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9167 1.2379 -3.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4585 0.4792 -2.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8131 2.4928 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2140 3.7000 -2.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9970 3.3576 -2.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4567 4.6039 0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0962 5.0314 -1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4217 5.3546 -1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7175 -1.1436 -2.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2171 -0.1650 -2.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5323 -2.6890 -1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4334 -3.6414 -0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.6051 -4.6528 1.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.6077 -2.1488 2.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3795 -3.9607 2.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5671 -6.1585 1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
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-12.7179 -3.6123 0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4036 -4.8842 -0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2003 -3.1427 -0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3334 -2.2115 -1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6607 -0.4940 -1.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4627 -2.5580 0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0310 -0.9341 1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3816 -0.7805 -0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0403 -2.7356 -0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8364 -3.4648 2.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2607 -1.7372 3.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6227 0.6627 2.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1086 1.0249 0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5139 -1.1425 2.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7123 1.6560 2.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7103 0.3433 3.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6616 1.4300 3.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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17 19 1 0 0 0 0
9 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
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25 26 1 0 0 0 0
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27 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
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50 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
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55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
56 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 2 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
24 7 1 0 0 0 0
76 34 1 0 0 0 0
19 11 1 0 0 0 0
53 46 1 0 0 0 0
66 58 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
2 81 1 1 0 0 0
3 82 1 0 0 0 0
3 83 1 0 0 0 0
3 84 1 0 0 0 0
4 85 1 0 0 0 0
4 86 1 0 0 0 0
5 87 1 1 0 0 0
7 88 1 6 0 0 0
8 89 1 0 0 0 0
8 90 1 0 0 0 0
9 91 1 6 0 0 0
11 92 1 1 0 0 0
12 93 1 0 0 0 0
12 94 1 0 0 0 0
13 95 1 1 0 0 0
14 96 1 0 0 0 0
15 97 1 6 0 0 0
16 98 1 0 0 0 0
17 99 1 1 0 0 0
18100 1 0 0 0 0
18101 1 0 0 0 0
18102 1 0 0 0 0
20103 1 1 0 0 0
21104 1 0 0 0 0
22105 1 6 0 0 0
23106 1 0 0 0 0
23107 1 0 0 0 0
23108 1 0 0 0 0
25109 1 1 0 0 0
26110 1 0 0 0 0
26111 1 0 0 0 0
26112 1 0 0 0 0
27113 1 6 0 0 0
28114 1 0 0 0 0
29115 1 6 0 0 0
30116 1 0 0 0 0
30117 1 0 0 0 0
30118 1 0 0 0 0
31119 1 1 0 0 0
32120 1 0 0 0 0
33121 1 0 0 0 0
33122 1 0 0 0 0
34123 1 1 0 0 0
38124 1 0 0 0 0
38125 1 0 0 0 0
39126 1 0 0 0 0
39127 1 0 0 0 0
40128 1 0 0 0 0
40129 1 0 0 0 0
41130 1 0 0 0 0
41131 1 0 0 0 0
42132 1 0 0 0 0
42133 1 0 0 0 0
43134 1 6 0 0 0
44135 1 0 0 0 0
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45137 1 0 0 0 0
47138 1 0 0 0 0
49139 1 1 0 0 0
50140 1 0 0 0 0
50141 1 0 0 0 0
51142 1 1 0 0 0
52143 1 0 0 0 0
53144 1 6 0 0 0
54145 1 0 0 0 0
54146 1 0 0 0 0
54147 1 0 0 0 0
55148 1 0 0 0 0
55149 1 0 0 0 0
56150 1 6 0 0 0
58151 1 6 0 0 0
59152 1 0 0 0 0
59153 1 0 0 0 0
60154 1 1 0 0 0
61155 1 0 0 0 0
62156 1 1 0 0 0
63157 1 0 0 0 0
64158 1 6 0 0 0
65159 1 0 0 0 0
65160 1 0 0 0 0
65161 1 0 0 0 0
67162 1 0 0 0 0
67163 1 0 0 0 0
68164 1 1 0 0 0
69165 1 0 0 0 0
70166 1 0 0 0 0
71167 1 0 0 0 0
72168 1 0 0 0 0
73169 1 0 0 0 0
74170 1 0 0 0 0
75171 1 0 0 0 0
76172 1 1 0 0 0
77173 1 0 0 0 0
77174 1 0 0 0 0
77175 1 0 0 0 0
M END
> <DATABASE_ID>
NP0018855
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])(C([H])([H])[C@@]1([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]2(O[H])O[C@@]([H])(C([H])([H])[C@]([H])(O[H])[C@@]2([H])C([H])([H])[H])C([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])C([H])([H])[C@]([H])(O[H])\C([H])=C(\[H])/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@@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[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])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C57H98O20/c1-30(2)21-47(75-52-28-48(56(68)37(9)72-52)76-51-27-45(63)55(67)36(8)71-51)33(5)53(65)32(4)42(60)25-46-31(3)17-13-10-11-14-18-38(58)22-40(73-50-26-44(62)54(66)35(7)70-50)23-41-24-43(61)34(6)57(69,77-41)29-39(59)19-15-12-16-20-49(64)74-46/h10-11,13-14,17-18,30-48,50-56,58-63,65-69H,12,15-16,19-29H2,1-9H3/b11-10-,17-13-,18-14-/t31-,32-,33-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43-,44+,45+,46+,47-,48+,50-,51-,52-,53+,54+,55+,56+,57-/m0/s1
> <INCHI_KEY>
JHAMGSNGNSSQAG-HDILHWGRSA-N
> <FORMULA>
C57H98O20
> <MOLECULAR_WEIGHT>
1103.391
> <EXACT_MASS>
1102.665145556
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
175
> <JCHEM_AVERAGE_POLARIZABILITY>
121.47548959186754
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,3R,11R,12S,13Z,15Z,17Z,19S,21R,23S,25S,26R)-21-{[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-11-[(2R,3S,4R,5R,6S)-6-{[(2R,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-2,4-dihydroxy-3,5,8-trimethylnonyl]-1,3,19,25-tetrahydroxy-12,26-dimethyl-10,27-dioxabicyclo[21.3.1]heptacosa-13,15,17-trien-9-one
> <ALOGPS_LOGP>
1.46
> <JCHEM_LOGP>
3.4515294006666637
> <ALOGPS_LOGS>
-4.20
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.710383515668923
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.649976046999171
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9273436780810727
> <JCHEM_POLAR_SURFACE_AREA>
313.44
> <JCHEM_REFRACTIVITY>
283.63429999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.98e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,11R,12S,13Z,15Z,17Z,19S,21R,23S,25S,26R)-21-{[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-11-[(2R,3S,4R,5R,6S)-6-{[(2R,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-2,4-dihydroxy-3,5,8-trimethylnonyl]-1,3,19,25-tetrahydroxy-12,26-dimethyl-10,27-dioxabicyclo[21.3.1]heptacosa-13,15,17-trien-9-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0018855 (Catenulisporolide C)
RDKit 3D
175179 0 0 0 0 0 0 0 0999 V2000
5.2937 3.8718 -1.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2073 2.8074 -1.3853 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4403 3.1719 -2.6718 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7579 1.4324 -1.4963 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6441 0.9983 -0.3427 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1361 -0.2889 -0.5790 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4804 -0.3074 -0.8868 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3649 -1.1457 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7917 -0.8864 -0.5006 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7413 -1.4616 0.2964 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5274 -0.5593 0.9951 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5401 -0.9186 2.4623 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8926 -1.4590 2.9028 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2223 -2.6535 2.2873 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9040 -0.3547 2.6526 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5343 0.7145 3.4768 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7422 0.0818 1.2078 C 0 0 1 0 0 0 0 0 0 0 0 0
15.0864 -0.0834 0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8457 -0.7116 0.5073 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8697 -1.1895 -1.9489 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3765 -0.0882 -2.6782 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5336 -1.5593 -2.5622 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1883 -3.0135 -2.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5288 -0.7029 -2.2308 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9576 1.0211 0.9693 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8404 0.6329 2.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6057 0.3478 1.0412 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2039 0.5136 2.3860 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5154 -1.0579 0.6956 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3966 -1.9520 1.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1871 -1.7037 0.7204 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4453 -3.0659 0.3111 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9924 -1.2123 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2761 0.0212 0.4254 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8320 0.1185 -0.5338 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8197 0.9418 -1.6196 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8214 0.5175 -2.8286 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8057 2.4111 -1.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0172 2.9746 -2.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0905 3.2378 -1.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2821 3.9519 -1.7609 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2750 4.1905 -0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8737 2.9046 -0.1173 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0745 2.4377 0.9483 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2626 3.1299 0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3364 2.3773 -0.3113 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4322 2.0974 0.5098 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7903 1.2462 -0.8669 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7495 0.3988 -1.4167 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5917 1.1320 -2.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0140 2.4945 -2.0517 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.3865 3.2049 -3.2014 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8275 3.2468 -1.4635 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2425 4.6233 -0.9867 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0201 -0.6833 -2.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3422 -1.6981 -1.2587 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9848 -1.7949 -0.0550 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6309 -2.9895 0.1477 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1596 -3.7111 1.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2518 -4.0365 2.3348 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4362 -3.0268 3.2946 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5369 -4.4947 1.7184 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.7172 -5.8773 1.8479 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6323 -4.0892 0.2682 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.0759 -3.9273 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0283 -2.8264 0.1477 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8790 -1.5096 -1.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1867 -1.5751 0.0713 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6822 -0.5912 0.8795 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7343 -1.4954 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8371 -2.2539 0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9070 -2.4579 1.8082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0295 -1.4754 2.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8845 -0.0728 2.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8963 0.3294 1.5620 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4974 -0.1159 1.7538 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1075 0.8717 2.7281 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7950 4.8346 -1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6676 3.9769 -0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0957 3.7449 -2.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5093 2.9908 -0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3618 3.1937 -2.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8395 4.0755 -3.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6635 2.3399 -3.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8967 0.7341 -1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2711 1.3317 -2.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5194 1.6704 -0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9346 0.7299 -0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1096 -2.2118 -0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3600 -0.7730 1.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9016 0.2348 -0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0018855 (Catenulisporolide C)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 5.294 3.872 -1.294 0.00 0.00 C+0 HETATM 2 C UNK 0 4.207 2.807 -1.385 0.00 0.00 C+0 HETATM 3 C UNK 0 3.440 3.172 -2.672 0.00 0.00 C+0 HETATM 4 C UNK 0 4.758 1.432 -1.496 0.00 0.00 C+0 HETATM 5 C UNK 0 5.644 0.998 -0.343 0.00 0.00 C+0 HETATM 6 O UNK 0 6.136 -0.289 -0.579 0.00 0.00 O+0 HETATM 7 C UNK 0 7.480 -0.307 -0.887 0.00 0.00 C+0 HETATM 8 C UNK 0 8.365 -1.146 -0.020 0.00 0.00 C+0 HETATM 9 C UNK 0 9.792 -0.886 -0.501 0.00 0.00 C+0 HETATM 10 O UNK 0 10.741 -1.462 0.296 0.00 0.00 O+0 HETATM 11 C UNK 0 11.527 -0.559 0.995 0.00 0.00 C+0 HETATM 12 C UNK 0 11.540 -0.919 2.462 0.00 0.00 C+0 HETATM 13 C UNK 0 12.893 -1.459 2.903 0.00 0.00 C+0 HETATM 14 O UNK 0 13.222 -2.654 2.287 0.00 0.00 O+0 HETATM 15 C UNK 0 13.904 -0.355 2.653 0.00 0.00 C+0 HETATM 16 O UNK 0 13.534 0.715 3.477 0.00 0.00 O+0 HETATM 17 C UNK 0 13.742 0.082 1.208 0.00 0.00 C+0 HETATM 18 C UNK 0 15.086 -0.083 0.511 0.00 0.00 C+0 HETATM 19 O UNK 0 12.846 -0.712 0.507 0.00 0.00 O+0 HETATM 20 C UNK 0 9.870 -1.190 -1.949 0.00 0.00 C+0 HETATM 21 O UNK 0 10.377 -0.088 -2.678 0.00 0.00 O+0 HETATM 22 C UNK 0 8.534 -1.559 -2.562 0.00 0.00 C+0 HETATM 23 C UNK 0 8.188 -3.014 -2.372 0.00 0.00 C+0 HETATM 24 O UNK 0 7.529 -0.703 -2.231 0.00 0.00 O+0 HETATM 25 C UNK 0 4.958 1.021 0.969 0.00 0.00 C+0 HETATM 26 C UNK 0 5.840 0.633 2.126 0.00 0.00 C+0 HETATM 27 C UNK 0 3.606 0.348 1.041 0.00 0.00 C+0 HETATM 28 O UNK 0 3.204 0.514 2.386 0.00 0.00 O+0 HETATM 29 C UNK 0 3.515 -1.058 0.696 0.00 0.00 C+0 HETATM 30 C UNK 0 4.397 -1.952 1.620 0.00 0.00 C+0 HETATM 31 C UNK 0 2.187 -1.704 0.720 0.00 0.00 C+0 HETATM 32 O UNK 0 2.445 -3.066 0.311 0.00 0.00 O+0 HETATM 33 C UNK 0 0.992 -1.212 0.080 0.00 0.00 C+0 HETATM 34 C UNK 0 0.276 0.021 0.425 0.00 0.00 C+0 HETATM 35 O UNK 0 -0.832 0.119 -0.534 0.00 0.00 O+0 HETATM 36 C UNK 0 -0.820 0.942 -1.620 0.00 0.00 C+0 HETATM 37 O UNK 0 -0.821 0.518 -2.829 0.00 0.00 O+0 HETATM 38 C UNK 0 -0.806 2.411 -1.443 0.00 0.00 C+0 HETATM 39 C UNK 0 -2.017 2.975 -2.185 0.00 0.00 C+0 HETATM 40 C UNK 0 -3.091 3.238 -1.167 0.00 0.00 C+0 HETATM 41 C UNK 0 -4.282 3.952 -1.761 0.00 0.00 C+0 HETATM 42 C UNK 0 -5.275 4.191 -0.653 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.874 2.905 -0.117 0.00 0.00 C+0 HETATM 44 O UNK 0 -5.074 2.438 0.948 0.00 0.00 O+0 HETATM 45 C UNK 0 -7.263 3.130 0.435 0.00 0.00 C+0 HETATM 46 C UNK 0 -8.336 2.377 -0.311 0.00 0.00 C+0 HETATM 47 O UNK 0 -9.432 2.097 0.510 0.00 0.00 O+0 HETATM 48 O UNK 0 -7.790 1.246 -0.867 0.00 0.00 O+0 HETATM 49 C UNK 0 -8.749 0.399 -1.417 0.00 0.00 C+0 HETATM 50 C UNK 0 -9.592 1.132 -2.472 0.00 0.00 C+0 HETATM 51 C UNK 0 -10.014 2.494 -2.052 0.00 0.00 C+0 HETATM 52 O UNK 0 -10.386 3.205 -3.201 0.00 0.00 O+0 HETATM 53 C UNK 0 -8.828 3.247 -1.464 0.00 0.00 C+0 HETATM 54 C UNK 0 -9.242 4.623 -0.987 0.00 0.00 C+0 HETATM 55 C UNK 0 -8.020 -0.683 -2.181 0.00 0.00 C+0 HETATM 56 C UNK 0 -7.342 -1.698 -1.259 0.00 0.00 C+0 HETATM 57 O UNK 0 -7.985 -1.795 -0.055 0.00 0.00 O+0 HETATM 58 C UNK 0 -8.631 -2.990 0.148 0.00 0.00 C+0 HETATM 59 C UNK 0 -8.160 -3.711 1.362 0.00 0.00 C+0 HETATM 60 C UNK 0 -9.252 -4.037 2.335 0.00 0.00 C+0 HETATM 61 O UNK 0 -9.436 -3.027 3.295 0.00 0.00 O+0 HETATM 62 C UNK 0 -10.537 -4.495 1.718 0.00 0.00 C+0 HETATM 63 O UNK 0 -10.717 -5.877 1.848 0.00 0.00 O+0 HETATM 64 C UNK 0 -10.632 -4.089 0.268 0.00 0.00 C+0 HETATM 65 C UNK 0 -12.076 -3.927 -0.161 0.00 0.00 C+0 HETATM 66 O UNK 0 -10.028 -2.826 0.148 0.00 0.00 O+0 HETATM 67 C UNK 0 -5.879 -1.510 -1.252 0.00 0.00 C+0 HETATM 68 C UNK 0 -5.187 -1.575 0.071 0.00 0.00 C+0 HETATM 69 O UNK 0 -5.682 -0.591 0.880 0.00 0.00 O+0 HETATM 70 C UNK 0 -3.734 -1.495 -0.217 0.00 0.00 C+0 HETATM 71 C UNK 0 -2.837 -2.254 0.374 0.00 0.00 C+0 HETATM 72 C UNK 0 -2.907 -2.458 1.808 0.00 0.00 C+0 HETATM 73 C UNK 0 -3.030 -1.475 2.675 0.00 0.00 C+0 HETATM 74 C UNK 0 -2.885 -0.073 2.328 0.00 0.00 C+0 HETATM 75 C UNK 0 -1.896 0.329 1.562 0.00 0.00 C+0 HETATM 76 C UNK 0 -0.497 -0.116 1.754 0.00 0.00 C+0 HETATM 77 C UNK 0 0.108 0.872 2.728 0.00 0.00 C+0 HETATM 78 H UNK 0 4.795 4.835 -1.542 0.00 0.00 H+0 HETATM 79 H UNK 0 5.668 3.977 -0.254 0.00 0.00 H+0 HETATM 80 H UNK 0 6.096 3.745 -2.032 0.00 0.00 H+0 HETATM 81 H UNK 0 3.509 2.991 -0.559 0.00 0.00 H+0 HETATM 82 H UNK 0 2.362 3.194 -2.526 0.00 0.00 H+0 HETATM 83 H UNK 0 3.840 4.075 -3.157 0.00 0.00 H+0 HETATM 84 H UNK 0 3.664 2.340 -3.397 0.00 0.00 H+0 HETATM 85 H UNK 0 3.897 0.734 -1.528 0.00 0.00 H+0 HETATM 86 H UNK 0 5.271 1.332 -2.470 0.00 0.00 H+0 HETATM 87 H UNK 0 6.519 1.670 -0.322 0.00 0.00 H+0 HETATM 88 H UNK 0 7.935 0.730 -0.887 0.00 0.00 H+0 HETATM 89 H UNK 0 8.110 -2.212 -0.007 0.00 0.00 H+0 HETATM 90 H UNK 0 8.360 -0.773 1.014 0.00 0.00 H+0 HETATM 91 H UNK 0 9.902 0.235 -0.384 0.00 0.00 H+0 HETATM 92 H UNK 0 11.277 0.498 0.822 0.00 0.00 H+0 HETATM 93 H UNK 0 11.340 -0.029 3.110 0.00 0.00 H+0 HETATM 94 H UNK 0 10.770 -1.701 2.670 0.00 0.00 H+0 HETATM 95 H UNK 0 12.812 -1.589 4.023 0.00 0.00 H+0 HETATM 96 H UNK 0 12.746 -3.384 2.753 0.00 0.00 H+0 HETATM 97 H UNK 0 14.937 -0.691 2.877 0.00 0.00 H+0 HETATM 98 H UNK 0 14.071 0.764 4.303 0.00 0.00 H+0 HETATM 99 H UNK 0 13.397 1.130 1.150 0.00 0.00 H+0 HETATM 100 H UNK 0 15.565 -1.017 0.923 0.00 0.00 H+0 HETATM 101 H UNK 0 14.989 -0.282 -0.572 0.00 0.00 H+0 HETATM 102 H UNK 0 15.690 0.814 0.647 0.00 0.00 H+0 HETATM 103 H UNK 0 10.566 -2.024 -2.172 0.00 0.00 H+0 HETATM 104 H UNK 0 10.007 -0.175 -3.589 0.00 0.00 H+0 HETATM 105 H UNK 0 8.705 -1.433 -3.676 0.00 0.00 H+0 HETATM 106 H UNK 0 8.964 -3.571 -1.785 0.00 0.00 H+0 HETATM 107 H UNK 0 8.156 -3.582 -3.349 0.00 0.00 H+0 HETATM 108 H UNK 0 7.152 -3.171 -1.959 0.00 0.00 H+0 HETATM 109 H UNK 0 4.722 2.118 1.165 0.00 0.00 H+0 HETATM 110 H UNK 0 6.370 -0.322 2.014 0.00 0.00 H+0 HETATM 111 H UNK 0 5.276 0.685 3.100 0.00 0.00 H+0 HETATM 112 H UNK 0 6.663 1.397 2.278 0.00 0.00 H+0 HETATM 113 H UNK 0 2.937 0.944 0.428 0.00 0.00 H+0 HETATM 114 H UNK 0 2.881 -0.309 2.789 0.00 0.00 H+0 HETATM 115 H UNK 0 3.938 -1.299 -0.333 0.00 0.00 H+0 HETATM 116 H UNK 0 3.880 -2.954 1.773 0.00 0.00 H+0 HETATM 117 H UNK 0 5.336 -2.230 1.119 0.00 0.00 H+0 HETATM 118 H UNK 0 4.474 -1.545 2.626 0.00 0.00 H+0 HETATM 119 H UNK 0 2.006 -1.904 1.850 0.00 0.00 H+0 HETATM 120 H UNK 0 2.511 -2.989 -0.693 0.00 0.00 H+0 HETATM 121 H UNK 0 0.201 -2.050 0.179 0.00 0.00 H+0 HETATM 122 H UNK 0 1.091 -1.222 -1.079 0.00 0.00 H+0 HETATM 123 H UNK 0 0.738 0.984 0.403 0.00 0.00 H+0 HETATM 124 H UNK 0 0.133 2.856 -1.838 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.830 2.665 -0.378 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.687 3.872 -2.711 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.430 2.212 -2.889 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.450 2.274 -0.764 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.724 3.852 -0.322 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.980 4.940 -2.170 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.801 3.347 -2.534 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.717 4.650 0.206 0.00 0.00 H+0 HETATM 133 H UNK 0 -6.098 4.848 -0.945 0.00 0.00 H+0 HETATM 134 H UNK 0 -5.832 2.135 -0.904 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.638 2.233 1.727 0.00 0.00 H+0 HETATM 136 H UNK 0 -7.345 2.789 1.506 0.00 0.00 H+0 HETATM 137 H UNK 0 -7.477 4.221 0.481 0.00 0.00 H+0 HETATM 138 H UNK 0 -9.391 2.650 1.330 0.00 0.00 H+0 HETATM 139 H UNK 0 -9.466 0.004 -0.693 0.00 0.00 H+0 HETATM 140 H UNK 0 -8.917 1.238 -3.347 0.00 0.00 H+0 HETATM 141 H UNK 0 -10.459 0.479 -2.711 0.00 0.00 H+0 HETATM 142 H UNK 0 -10.813 2.493 -1.283 0.00 0.00 H+0 HETATM 143 H UNK 0 -11.214 3.700 -2.995 0.00 0.00 H+0 HETATM 144 H UNK 0 -7.997 3.358 -2.168 0.00 0.00 H+0 HETATM 145 H UNK 0 -9.457 4.604 0.094 0.00 0.00 H+0 HETATM 146 H UNK 0 -10.096 5.031 -1.585 0.00 0.00 H+0 HETATM 147 H UNK 0 -8.422 5.355 -1.139 0.00 0.00 H+0 HETATM 148 H UNK 0 -8.717 -1.144 -2.877 0.00 0.00 H+0 HETATM 149 H UNK 0 -7.217 -0.165 -2.750 0.00 0.00 H+0 HETATM 150 H UNK 0 -7.532 -2.689 -1.782 0.00 0.00 H+0 HETATM 151 H UNK 0 -8.433 -3.641 -0.754 0.00 0.00 H+0 HETATM 152 H UNK 0 -7.436 -3.033 1.904 0.00 0.00 H+0 HETATM 153 H UNK 0 -7.605 -4.653 1.091 0.00 0.00 H+0 HETATM 154 H UNK 0 -8.866 -4.912 2.939 0.00 0.00 H+0 HETATM 155 H UNK 0 -9.608 -2.149 2.908 0.00 0.00 H+0 HETATM 156 H UNK 0 -11.380 -3.961 2.234 0.00 0.00 H+0 HETATM 157 H UNK 0 -11.567 -6.159 1.468 0.00 0.00 H+0 HETATM 158 H UNK 0 -10.116 -4.831 -0.375 0.00 0.00 H+0 HETATM 159 H UNK 0 -12.718 -3.612 0.666 0.00 0.00 H+0 HETATM 160 H UNK 0 -12.404 -4.884 -0.653 0.00 0.00 H+0 HETATM 161 H UNK 0 -12.200 -3.143 -0.959 0.00 0.00 H+0 HETATM 162 H UNK 0 -5.333 -2.212 -1.939 0.00 0.00 H+0 HETATM 163 H UNK 0 -5.661 -0.494 -1.699 0.00 0.00 H+0 HETATM 164 H UNK 0 -5.463 -2.558 0.534 0.00 0.00 H+0 HETATM 165 H UNK 0 -6.031 -0.934 1.749 0.00 0.00 H+0 HETATM 166 H UNK 0 -3.382 -0.781 -0.964 0.00 0.00 H+0 HETATM 167 H UNK 0 -2.040 -2.736 -0.228 0.00 0.00 H+0 HETATM 168 H UNK 0 -2.836 -3.465 2.222 0.00 0.00 H+0 HETATM 169 H UNK 0 -3.261 -1.737 3.698 0.00 0.00 H+0 HETATM 170 H UNK 0 -3.623 0.663 2.721 0.00 0.00 H+0 HETATM 171 H UNK 0 -2.109 1.025 0.762 0.00 0.00 H+0 HETATM 172 H UNK 0 -0.514 -1.143 2.119 0.00 0.00 H+0 HETATM 173 H UNK 0 0.712 1.656 2.228 0.00 0.00 H+0 HETATM 174 H UNK 0 0.710 0.343 3.514 0.00 0.00 H+0 HETATM 175 H UNK 0 -0.662 1.430 3.306 0.00 0.00 H+0 CONECT 1 2 78 79 80 CONECT 2 1 3 4 81 CONECT 3 2 82 83 84 CONECT 4 2 5 85 86 CONECT 5 4 6 25 87 CONECT 6 5 7 CONECT 7 6 8 24 88 CONECT 8 7 9 89 90 CONECT 9 8 10 20 91 CONECT 10 9 11 CONECT 11 10 12 19 92 CONECT 12 11 13 93 94 CONECT 13 12 14 15 95 CONECT 14 13 96 CONECT 15 13 16 17 97 CONECT 16 15 98 CONECT 17 15 18 19 99 CONECT 18 17 100 101 102 CONECT 19 17 11 CONECT 20 9 21 22 103 CONECT 21 20 104 CONECT 22 20 23 24 105 CONECT 23 22 106 107 108 CONECT 24 22 7 CONECT 25 5 26 27 109 CONECT 26 25 110 111 112 CONECT 27 25 28 29 113 CONECT 28 27 114 CONECT 29 27 30 31 115 CONECT 30 29 116 117 118 CONECT 31 29 32 33 119 CONECT 32 31 120 CONECT 33 31 34 121 122 CONECT 34 33 35 76 123 CONECT 35 34 36 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 124 125 CONECT 39 38 40 126 127 CONECT 40 39 41 128 129 CONECT 41 40 42 130 131 CONECT 42 41 43 132 133 CONECT 43 42 44 45 134 CONECT 44 43 135 CONECT 45 43 46 136 137 CONECT 46 45 47 48 53 CONECT 47 46 138 CONECT 48 46 49 CONECT 49 48 50 55 139 CONECT 50 49 51 140 141 CONECT 51 50 52 53 142 CONECT 52 51 143 CONECT 53 51 54 46 144 CONECT 54 53 145 146 147 CONECT 55 49 56 148 149 CONECT 56 55 57 67 150 CONECT 57 56 58 CONECT 58 57 59 66 151 CONECT 59 58 60 152 153 CONECT 60 59 61 62 154 CONECT 61 60 155 CONECT 62 60 63 64 156 CONECT 63 62 157 CONECT 64 62 65 66 158 CONECT 65 64 159 160 161 CONECT 66 64 58 CONECT 67 56 68 162 163 CONECT 68 67 69 70 164 CONECT 69 68 165 CONECT 70 68 71 166 CONECT 71 70 72 167 CONECT 72 71 73 168 CONECT 73 72 74 169 CONECT 74 73 75 170 CONECT 75 74 76 171 CONECT 76 75 77 34 172 CONECT 77 76 173 174 175 CONECT 78 1 CONECT 79 1 CONECT 80 1 CONECT 81 2 CONECT 82 3 CONECT 83 3 CONECT 84 3 CONECT 85 4 CONECT 86 4 CONECT 87 5 CONECT 88 7 CONECT 89 8 CONECT 90 8 CONECT 91 9 CONECT 92 11 CONECT 93 12 CONECT 94 12 CONECT 95 13 CONECT 96 14 CONECT 97 15 CONECT 98 16 CONECT 99 17 CONECT 100 18 CONECT 101 18 CONECT 102 18 CONECT 103 20 CONECT 104 21 CONECT 105 22 CONECT 106 23 CONECT 107 23 CONECT 108 23 CONECT 109 25 CONECT 110 26 CONECT 111 26 CONECT 112 26 CONECT 113 27 CONECT 114 28 CONECT 115 29 CONECT 116 30 CONECT 117 30 CONECT 118 30 CONECT 119 31 CONECT 120 32 CONECT 121 33 CONECT 122 33 CONECT 123 34 CONECT 124 38 CONECT 125 38 CONECT 126 39 CONECT 127 39 CONECT 128 40 CONECT 129 40 CONECT 130 41 CONECT 131 41 CONECT 132 42 CONECT 133 42 CONECT 134 43 CONECT 135 44 CONECT 136 45 CONECT 137 45 CONECT 138 47 CONECT 139 49 CONECT 140 50 CONECT 141 50 CONECT 142 51 CONECT 143 52 CONECT 144 53 CONECT 145 54 CONECT 146 54 CONECT 147 54 CONECT 148 55 CONECT 149 55 CONECT 150 56 CONECT 151 58 CONECT 152 59 CONECT 153 59 CONECT 154 60 CONECT 155 61 CONECT 156 62 CONECT 157 63 CONECT 158 64 CONECT 159 65 CONECT 160 65 CONECT 161 65 CONECT 162 67 CONECT 163 67 CONECT 164 68 CONECT 165 69 CONECT 166 70 CONECT 167 71 CONECT 168 72 CONECT 169 73 CONECT 170 74 CONECT 171 75 CONECT 172 76 CONECT 173 77 CONECT 174 77 CONECT 175 77 MASTER 0 0 0 0 0 0 0 0 175 0 358 0 END SMILES for NP0018855 (Catenulisporolide C)[H]O[C@]([H])(C([H])([H])[C@@]1([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]2(O[H])O[C@@]([H])(C([H])([H])[C@]([H])(O[H])[C@@]2([H])C([H])([H])[H])C([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])C([H])([H])[C@]([H])(O[H])\C([H])=C(\[H])/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@@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[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])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0018855 (Catenulisporolide C)InChI=1S/C57H98O20/c1-30(2)21-47(75-52-28-48(56(68)37(9)72-52)76-51-27-45(63)55(67)36(8)71-51)33(5)53(65)32(4)42(60)25-46-31(3)17-13-10-11-14-18-38(58)22-40(73-50-26-44(62)54(66)35(7)70-50)23-41-24-43(61)34(6)57(69,77-41)29-39(59)19-15-12-16-20-49(64)74-46/h10-11,13-14,17-18,30-48,50-56,58-63,65-69H,12,15-16,19-29H2,1-9H3/b11-10-,17-13-,18-14-/t31-,32-,33-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43-,44+,45+,46+,47-,48+,50-,51-,52-,53+,54+,55+,56+,57-/m0/s1 3D Structure for NP0018855 (Catenulisporolide C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C57H98O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1103.3910 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1102.66515 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,3R,11R,12S,13Z,15Z,17Z,19S,21R,23S,25S,26R)-21-{[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-11-[(2R,3S,4R,5R,6S)-6-{[(2R,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-2,4-dihydroxy-3,5,8-trimethylnonyl]-1,3,19,25-tetrahydroxy-12,26-dimethyl-10,27-dioxabicyclo[21.3.1]heptacosa-13,15,17-trien-9-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,3R,11R,12S,13Z,15Z,17Z,19S,21R,23S,25S,26R)-21-{[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-11-[(2R,3S,4R,5R,6S)-6-{[(2R,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-2,4-dihydroxy-3,5,8-trimethylnonyl]-1,3,19,25-tetrahydroxy-12,26-dimethyl-10,27-dioxabicyclo[21.3.1]heptacosa-13,15,17-trien-9-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)C[C@H](O[C@H]1C[C@@H](O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)[C@H](C)[C@H](O)[C@@H](C)[C@H](O)C[C@H]1OC(=O)CCCCC[C@@H](O)C[C@]2(O)O[C@@H](C[C@H](O)[C@H]2C)C[C@@H](C[C@H](O)\C=C/C=C\C=C/[C@@H]1C)O[C@H]1C[C@@H](O)[C@H](O)[C@@H](C)O1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C57H98O20/c1-30(2)21-47(75-52-28-48(56(68)37(9)72-52)76-51-27-45(63)55(67)36(8)71-51)33(5)53(65)32(4)42(60)25-46-31(3)17-13-10-11-14-18-38(58)22-40(73-50-26-44(62)54(66)35(7)70-50)23-41-24-43(61)34(6)57(69,77-41)29-39(59)19-15-12-16-20-49(64)74-46/h10-11,13-14,17-18,30-48,50-56,58-63,65-69H,12,15-16,19-29H2,1-9H3/b11-10-,17-13-,18-14-/t31-,32-,33-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43-,44+,45+,46+,47-,48+,50-,51-,52-,53+,54+,55+,56+,57-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JHAMGSNGNSSQAG-HDILHWGRSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
