Showing NP-Card for L681512-3 (NP0003147)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:31:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:45:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003147 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | L681512-3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | [(2S,4R,5R,7R,14R,15R,16R,17R)-16-(acetyloxy)-17-hydroxy-4-[(3-hydroxyhexadecanoyl)oxy]-14-{4-[2-(2-hydroxypropan-2-yl)oxiran-2-yl]butan-2-yl}-2,6,6,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(10),11-dien-5-yl]oxidanesulfonic acid belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position. L681512-3 is found in Fusarium. Based on a literature review very few articles have been published on [(2S,4R,5R,7R,14R,15R,16R,17R)-16-(acetyloxy)-17-hydroxy-4-[(3-hydroxyhexadecanoyl)oxy]-14-{4-[2-(2-hydroxypropan-2-yl)oxiran-2-yl]butan-2-yl}-2,6,6,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(10),11-dien-5-yl]oxidanesulfonic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003147 (L681512-3)
Mrv1652307012117073D
141145 0 0 0 0 999 V2000
14.7860 2.8448 -1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9411 3.0028 0.1348 C 0 0 2 0 0 0 0 0 0 0 0 0
12.8781 1.9187 0.2417 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4739 0.5547 0.3026 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4230 -0.5013 0.4234 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5057 -0.4722 -0.7519 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4319 -1.5528 -0.6560 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5753 -1.3807 0.5839 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8705 -0.0664 0.6089 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0238 0.0962 1.8453 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9857 -0.9778 1.9057 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0846 -0.8539 3.1135 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3255 0.4297 3.1821 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4202 0.6960 2.0262 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0882 0.7674 0.8054 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3311 -0.3721 1.9016 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5014 -0.0085 0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7374 1.0238 0.0796 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4356 -0.7902 0.2997 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6460 -0.4212 -0.8389 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7487 -0.2358 -0.3885 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7964 -0.7239 -1.3726 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7481 0.0891 -2.6109 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1179 -0.6477 -0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0897 -1.5504 -0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7989 -2.9372 -1.3393 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6207 -2.8462 -2.3208 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4979 -2.1868 -1.5749 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1330 -2.4653 -2.1235 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2387 -2.7917 -3.6087 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3855 -3.7636 -1.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8796 -1.4004 -1.9465 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1156 -0.7446 -3.1776 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6517 -0.9526 -3.7539 S 0 0 2 0 0 6 0 0 0 0 0 0
2.5999 -0.9654 -5.2581 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2753 -2.2433 -3.3195 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6434 0.3616 -3.3286 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4930 -1.2031 -0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6191 -1.7937 -1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7915 -0.9535 -0.6499 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1218 -0.2310 0.4958 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9186 0.6897 1.2720 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0694 -0.1393 1.8801 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2967 2.0171 0.8445 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0696 2.3613 -0.3179 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.4721 1.9182 -0.5189 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.5360 2.3413 0.4815 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.1215 1.1197 1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6928 3.0644 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0488 3.2716 1.3901 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9367 2.2043 -1.9602 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.8321 0.9490 -1.4381 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8064 0.0873 -0.0621 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7672 1.1249 -1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7100 0.3346 0.9332 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6813 -0.6279 1.9614 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8186 -0.2692 3.2848 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7966 -1.2543 4.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9727 0.9344 3.6252 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3664 0.4487 0.2447 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2048 1.6938 -0.2988 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4738 1.9731 -1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6384 3.7350 -1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8744 2.8134 -0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4504 3.9934 0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6330 2.9672 1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2310 2.0581 -0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2659 2.1258 1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1381 0.4657 1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0864 0.3126 -0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8642 -0.2778 1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8880 -1.5197 0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1098 -0.7420 -1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0247 0.5053 -0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8875 -2.5622 -0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7916 -1.4882 -1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8276 -2.2049 0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1559 -1.5095 1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5674 0.7981 0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1602 0.0299 -0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5833 1.1264 1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7106 -0.0097 2.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5508 -1.9494 2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4167 -1.1198 0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4257 -1.7237 3.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7586 -0.9058 4.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7727 0.4621 4.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0378 1.3028 3.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9087 1.6632 2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4993 1.6702 0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7698 -1.3667 1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7611 -0.3252 2.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0801 0.5563 -1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9099 0.8166 -0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9354 -0.8308 0.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6966 0.6426 -2.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9731 0.9065 -2.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5950 -0.4974 -3.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6379 -3.3686 -1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4961 -3.5701 -0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3982 -3.9058 -2.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0086 -2.2545 -3.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5239 -2.6332 -0.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3292 -3.7050 -3.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1737 -1.9901 -4.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2678 -2.9521 -3.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4334 -4.4970 -1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2069 -4.1420 -2.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7392 -3.5603 -0.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8734 -1.8960 -1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1386 1.1910 -3.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7013 -2.7273 -1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6323 -1.5779 -0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0644 -0.3285 -1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9114 -1.1002 1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3047 0.8779 2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5955 -1.0693 2.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7481 -0.5227 1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5022 0.3756 2.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7981 2.5055 1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3481 2.6430 0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1431 3.5011 -0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5087 2.2039 -1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2308 1.2472 1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6956 1.0446 2.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9193 0.2326 0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3499 2.3861 -0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3103 3.9307 -0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3325 3.4623 0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7783 3.7233 1.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9381 2.5330 -2.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1764 2.4498 -2.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5702 0.9947 -1.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8296 0.9095 -1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6277 2.1636 -0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8844 1.3246 1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1307 -2.2568 4.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4578 -0.9469 5.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7679 -1.3373 4.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6004 0.3497 1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1533 2.3790 0.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
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6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
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10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
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25 38 1 0 0 0 0
38 39 2 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
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47 49 1 0 0 0 0
47 50 1 1 0 0 0
46 51 1 0 0 0 0
51 52 1 0 0 0 0
41 53 1 0 0 0 0
53 54 1 6 0 0 0
53 55 1 0 0 0 0
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56 57 1 0 0 0 0
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57 59 2 0 0 0 0
55 60 1 0 0 0 0
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32 20 1 0 0 0 0
53 38 1 0 0 0 0
28 22 1 0 0 0 0
52 46 1 0 0 0 0
60 24 1 0 0 0 0
1 62 1 0 0 0 0
1 63 1 0 0 0 0
1 64 1 0 0 0 0
2 65 1 0 0 0 0
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3 67 1 0 0 0 0
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12 85 1 0 0 0 0
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14 89 1 1 0 0 0
15 90 1 0 0 0 0
16 91 1 0 0 0 0
16 92 1 0 0 0 0
20 93 1 6 0 0 0
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60140 1 1 0 0 0
61141 1 0 0 0 0
M END
3D MOL for NP0003147 (L681512-3)
RDKit 3D
141145 0 0 0 0 0 0 0 0999 V2000
14.7860 2.8448 -1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9411 3.0028 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8781 1.9187 0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4739 0.5547 0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4230 -0.5013 0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5057 -0.4722 -0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4319 -1.5528 -0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5753 -1.3807 0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8705 -0.0664 0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0238 0.0962 1.8453 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9857 -0.9778 1.9057 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0846 -0.8539 3.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3255 0.4297 3.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4202 0.6960 2.0262 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0882 0.7674 0.8054 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3311 -0.3721 1.9016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5014 -0.0085 0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7374 1.0238 0.0796 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4356 -0.7902 0.2997 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6460 -0.4212 -0.8389 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7487 -0.2358 -0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7964 -0.7239 -1.3726 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7481 0.0891 -2.6109 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1179 -0.6477 -0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0897 -1.5504 -0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7989 -2.9372 -1.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6207 -2.8462 -2.3208 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4979 -2.1868 -1.5749 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1330 -2.4653 -2.1235 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2387 -2.7917 -3.6087 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3855 -3.7636 -1.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8796 -1.4004 -1.9465 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1156 -0.7446 -3.1776 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6517 -0.9526 -3.7539 S 0 0 2 0 0 6 0 0 0 0 0 0
2.5999 -0.9654 -5.2581 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2753 -2.2433 -3.3195 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6434 0.3616 -3.3286 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4930 -1.2031 -0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6191 -1.7937 -1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7915 -0.9535 -0.6499 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1218 -0.2310 0.4958 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9186 0.6897 1.2720 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0694 -0.1393 1.8801 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2967 2.0171 0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0696 2.3613 -0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4721 1.9182 -0.5189 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.5360 2.3413 0.4815 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.1215 1.1197 1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6928 3.0644 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0488 3.2716 1.3901 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9367 2.2043 -1.9602 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8321 0.9490 -1.4381 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8064 0.0873 -0.0621 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7672 1.1249 -1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7100 0.3346 0.9332 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6813 -0.6279 1.9614 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8186 -0.2692 3.2848 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7966 -1.2543 4.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9727 0.9344 3.6252 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3664 0.4487 0.2447 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2048 1.6938 -0.2988 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4738 1.9731 -1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6384 3.7350 -1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8744 2.8134 -0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4504 3.9934 0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6330 2.9672 1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0003147 (L681512-3)
Mrv1652307012117073D
141145 0 0 0 0 999 V2000
14.7860 2.8448 -1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
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44120 1 0 0 0 0
44121 1 0 0 0 0
45122 1 0 0 0 0
45123 1 0 0 0 0
48124 1 0 0 0 0
48125 1 0 0 0 0
48126 1 0 0 0 0
49127 1 0 0 0 0
49128 1 0 0 0 0
49129 1 0 0 0 0
50130 1 0 0 0 0
51131 1 0 0 0 0
51132 1 0 0 0 0
54133 1 0 0 0 0
54134 1 0 0 0 0
54135 1 0 0 0 0
55136 1 1 0 0 0
58137 1 0 0 0 0
58138 1 0 0 0 0
58139 1 0 0 0 0
60140 1 1 0 0 0
61141 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003147
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]([H])(C([H])([H])C(=O)O[C@]1([H])C([H])([H])[C@@]2(C3=C(C4=C([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]5(OC5([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]4(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]3([H])O[H])C([H])([H])C([H])([H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[S](=O)(=O)O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C48H80O12S/c1-10-11-12-13-14-15-16-17-18-19-20-21-33(50)28-39(51)59-37-29-46(8)38(44(4,5)42(37)60-61(54,55)56)25-22-34-36-24-23-35(31(2)26-27-48(30-57-48)45(6,7)53)47(36,9)43(58-32(3)49)41(52)40(34)46/h24,31,33,35,37-38,41-43,50,52-53H,10-23,25-30H2,1-9H3,(H,54,55,56)/t31-,33-,35-,37-,38+,41-,42+,43+,46+,47-,48+/m1/s1
> <INCHI_KEY>
SDQOGVWVNYFQPK-ANIQVBTNSA-N
> <FORMULA>
C48H80O12S
> <MOLECULAR_WEIGHT>
881.22
> <EXACT_MASS>
880.53704919
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
141
> <JCHEM_AVERAGE_POLARIZABILITY>
100.85700015903782
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2S,4R,5R,7R,14R,15R,16R,17R)-16-(acetyloxy)-17-hydroxy-4-{[(3R)-3-hydroxyhexadecanoyl]oxy}-14-[(2R)-4-[(2S)-2-(2-hydroxypropan-2-yl)oxiran-2-yl]butan-2-yl]-2,6,6,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),11-dien-5-yl]oxidanesulfonic acid
> <ALOGPS_LOGP>
4.29
> <JCHEM_LOGP>
6.7448992156583865
> <ALOGPS_LOGS>
-5.99
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.391709398845364
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5148702938758856
> <JCHEM_PKA_STRONGEST_BASIC>
-2.798758370766384
> <JCHEM_POLAR_SURFACE_AREA>
189.42
> <JCHEM_REFRACTIVITY>
234.27370000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
25
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.01e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2S,4R,5R,7R,14R,15R,16R,17R)-16-(acetyloxy)-17-hydroxy-4-{[(3R)-3-hydroxyhexadecanoyl]oxy}-14-[(2R)-4-[(2S)-2-(2-hydroxypropan-2-yl)oxiran-2-yl]butan-2-yl]-2,6,6,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),11-dien-5-yl]oxidanesulfonic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003147 (L681512-3)
RDKit 3D
141145 0 0 0 0 0 0 0 0999 V2000
14.7860 2.8448 -1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9411 3.0028 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.4739 0.5547 0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4230 -0.5013 0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5057 -0.4722 -0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4319 -1.5528 -0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.8705 -0.0664 0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0238 0.0962 1.8453 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9857 -0.9778 1.9057 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0846 -0.8539 3.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3255 0.4297 3.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4202 0.6960 2.0262 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0882 0.7674 0.8054 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3311 -0.3721 1.9016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5014 -0.0085 0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7374 1.0238 0.0796 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4356 -0.7902 0.2997 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6460 -0.4212 -0.8389 C 0 0 2 0 0 0 0 0 0 0 0 0
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13.4504 3.9934 0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.2310 2.0581 -0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2659 2.1258 1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.7586 -0.9058 4.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7727 0.4621 4.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0378 1.3028 3.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9087 1.6632 2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4993 1.6702 0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7698 -1.3667 1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7611 -0.3252 2.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2069 -4.1420 -2.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.1386 1.1910 -3.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1533 2.3790 0.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
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12 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
16 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 6
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25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 6
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29 32 1 0
32 33 1 0
34 33 1 1
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38 39 2 0
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42 44 1 0
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47 48 1 0
47 49 1 0
47 50 1 1
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51 52 1 0
41 53 1 0
53 54 1 6
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57 59 2 0
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60 61 1 0
32 20 1 0
53 38 1 0
28 22 1 0
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60 24 1 0
1 62 1 0
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10 81 1 0
10 82 1 0
11 83 1 0
11 84 1 0
12 85 1 0
12 86 1 0
13 87 1 0
13 88 1 0
14 89 1 1
15 90 1 0
16 91 1 0
16 92 1 0
20 93 1 6
21 94 1 0
21 95 1 0
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23 98 1 0
26 99 1 0
26100 1 0
27101 1 0
27102 1 0
28103 1 1
30104 1 0
30105 1 0
30106 1 0
31107 1 0
31108 1 0
31109 1 0
32110 1 1
37111 1 0
39112 1 0
40113 1 0
40114 1 0
41115 1 1
42116 1 1
43117 1 0
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43119 1 0
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49129 1 0
50130 1 0
51131 1 0
51132 1 0
54133 1 0
54134 1 0
54135 1 0
55136 1 1
58137 1 0
58138 1 0
58139 1 0
60140 1 1
61141 1 0
M END
PDB for NP0003147 (L681512-3)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 14.786 2.845 -1.098 0.00 0.00 C+0 HETATM 2 C UNK 0 13.941 3.003 0.135 0.00 0.00 C+0 HETATM 3 C UNK 0 12.878 1.919 0.242 0.00 0.00 C+0 HETATM 4 C UNK 0 13.474 0.555 0.303 0.00 0.00 C+0 HETATM 5 C UNK 0 12.423 -0.501 0.423 0.00 0.00 C+0 HETATM 6 C UNK 0 11.506 -0.472 -0.752 0.00 0.00 C+0 HETATM 7 C UNK 0 10.432 -1.553 -0.656 0.00 0.00 C+0 HETATM 8 C UNK 0 9.575 -1.381 0.584 0.00 0.00 C+0 HETATM 9 C UNK 0 8.870 -0.066 0.609 0.00 0.00 C+0 HETATM 10 C UNK 0 8.024 0.096 1.845 0.00 0.00 C+0 HETATM 11 C UNK 0 6.986 -0.978 1.906 0.00 0.00 C+0 HETATM 12 C UNK 0 6.085 -0.854 3.114 0.00 0.00 C+0 HETATM 13 C UNK 0 5.325 0.430 3.182 0.00 0.00 C+0 HETATM 14 C UNK 0 4.420 0.696 2.026 0.00 0.00 C+0 HETATM 15 O UNK 0 5.088 0.767 0.805 0.00 0.00 O+0 HETATM 16 C UNK 0 3.331 -0.372 1.902 0.00 0.00 C+0 HETATM 17 C UNK 0 2.501 -0.009 0.728 0.00 0.00 C+0 HETATM 18 O UNK 0 2.737 1.024 0.080 0.00 0.00 O+0 HETATM 19 O UNK 0 1.436 -0.790 0.300 0.00 0.00 O+0 HETATM 20 C UNK 0 0.646 -0.421 -0.839 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.749 -0.236 -0.389 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.796 -0.724 -1.373 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.748 0.089 -2.611 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.118 -0.648 -0.699 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.090 -1.550 -0.920 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.799 -2.937 -1.339 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.621 -2.846 -2.321 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.498 -2.187 -1.575 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.133 -2.465 -2.123 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.239 -2.792 -3.609 0.00 0.00 C+0 HETATM 31 C UNK 0 0.386 -3.764 -1.475 0.00 0.00 C+0 HETATM 32 C UNK 0 0.880 -1.400 -1.946 0.00 0.00 C+0 HETATM 33 O UNK 0 1.116 -0.745 -3.178 0.00 0.00 O+0 HETATM 34 S UNK 0 2.652 -0.953 -3.754 0.00 0.00 S+0 HETATM 35 O UNK 0 2.600 -0.965 -5.258 0.00 0.00 O+0 HETATM 36 O UNK 0 3.275 -2.243 -3.320 0.00 0.00 O+0 HETATM 37 O UNK 0 3.643 0.362 -3.329 0.00 0.00 O+0 HETATM 38 C UNK 0 -5.493 -1.203 -0.752 0.00 0.00 C+0 HETATM 39 C UNK 0 -6.619 -1.794 -1.095 0.00 0.00 C+0 HETATM 40 C UNK 0 -7.792 -0.954 -0.650 0.00 0.00 C+0 HETATM 41 C UNK 0 -7.122 -0.231 0.496 0.00 0.00 C+0 HETATM 42 C UNK 0 -7.919 0.690 1.272 0.00 0.00 C+0 HETATM 43 C UNK 0 -9.069 -0.139 1.880 0.00 0.00 C+0 HETATM 44 C UNK 0 -8.297 2.017 0.845 0.00 0.00 C+0 HETATM 45 C UNK 0 -9.070 2.361 -0.318 0.00 0.00 C+0 HETATM 46 C UNK 0 -10.472 1.918 -0.519 0.00 0.00 C+0 HETATM 47 C UNK 0 -11.536 2.341 0.482 0.00 0.00 C+0 HETATM 48 C UNK 0 -12.121 1.120 1.130 0.00 0.00 C+0 HETATM 49 C UNK 0 -12.693 3.064 -0.229 0.00 0.00 C+0 HETATM 50 O UNK 0 -11.049 3.272 1.390 0.00 0.00 O+0 HETATM 51 C UNK 0 -10.937 2.204 -1.960 0.00 0.00 C+0 HETATM 52 O UNK 0 -10.832 0.949 -1.438 0.00 0.00 O+0 HETATM 53 C UNK 0 -5.806 0.087 -0.062 0.00 0.00 C+0 HETATM 54 C UNK 0 -5.767 1.125 -1.144 0.00 0.00 C+0 HETATM 55 C UNK 0 -4.710 0.335 0.933 0.00 0.00 C+0 HETATM 56 O UNK 0 -4.681 -0.628 1.961 0.00 0.00 O+0 HETATM 57 C UNK 0 -4.819 -0.269 3.285 0.00 0.00 C+0 HETATM 58 C UNK 0 -4.797 -1.254 4.398 0.00 0.00 C+0 HETATM 59 O UNK 0 -4.973 0.934 3.625 0.00 0.00 O+0 HETATM 60 C UNK 0 -3.366 0.449 0.245 0.00 0.00 C+0 HETATM 61 O UNK 0 -3.205 1.694 -0.299 0.00 0.00 O+0 HETATM 62 H UNK 0 14.474 1.973 -1.721 0.00 0.00 H+0 HETATM 63 H UNK 0 14.638 3.735 -1.739 0.00 0.00 H+0 HETATM 64 H UNK 0 15.874 2.813 -0.870 0.00 0.00 H+0 HETATM 65 H UNK 0 13.450 3.993 0.137 0.00 0.00 H+0 HETATM 66 H UNK 0 14.633 2.967 1.013 0.00 0.00 H+0 HETATM 67 H UNK 0 12.231 2.058 -0.652 0.00 0.00 H+0 HETATM 68 H UNK 0 12.266 2.126 1.129 0.00 0.00 H+0 HETATM 69 H UNK 0 14.138 0.466 1.194 0.00 0.00 H+0 HETATM 70 H UNK 0 14.086 0.313 -0.593 0.00 0.00 H+0 HETATM 71 H UNK 0 11.864 -0.278 1.376 0.00 0.00 H+0 HETATM 72 H UNK 0 12.888 -1.520 0.510 0.00 0.00 H+0 HETATM 73 H UNK 0 12.110 -0.742 -1.655 0.00 0.00 H+0 HETATM 74 H UNK 0 11.025 0.505 -0.828 0.00 0.00 H+0 HETATM 75 H UNK 0 10.887 -2.562 -0.628 0.00 0.00 H+0 HETATM 76 H UNK 0 9.792 -1.488 -1.536 0.00 0.00 H+0 HETATM 77 H UNK 0 8.828 -2.205 0.541 0.00 0.00 H+0 HETATM 78 H UNK 0 10.156 -1.510 1.515 0.00 0.00 H+0 HETATM 79 H UNK 0 9.567 0.798 0.556 0.00 0.00 H+0 HETATM 80 H UNK 0 8.160 0.030 -0.262 0.00 0.00 H+0 HETATM 81 H UNK 0 7.583 1.126 1.885 0.00 0.00 H+0 HETATM 82 H UNK 0 8.711 -0.010 2.716 0.00 0.00 H+0 HETATM 83 H UNK 0 7.551 -1.949 2.057 0.00 0.00 H+0 HETATM 84 H UNK 0 6.417 -1.120 0.983 0.00 0.00 H+0 HETATM 85 H UNK 0 5.426 -1.724 3.177 0.00 0.00 H+0 HETATM 86 H UNK 0 6.759 -0.906 4.007 0.00 0.00 H+0 HETATM 87 H UNK 0 4.773 0.462 4.131 0.00 0.00 H+0 HETATM 88 H UNK 0 6.038 1.303 3.226 0.00 0.00 H+0 HETATM 89 H UNK 0 3.909 1.663 2.185 0.00 0.00 H+0 HETATM 90 H UNK 0 5.499 1.670 0.669 0.00 0.00 H+0 HETATM 91 H UNK 0 3.770 -1.367 1.713 0.00 0.00 H+0 HETATM 92 H UNK 0 2.761 -0.325 2.853 0.00 0.00 H+0 HETATM 93 H UNK 0 1.080 0.556 -1.210 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.910 0.817 -0.095 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.935 -0.831 0.555 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.697 0.643 -2.765 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.973 0.907 -2.508 0.00 0.00 H+0 HETATM 98 H UNK 0 -1.595 -0.497 -3.539 0.00 0.00 H+0 HETATM 99 H UNK 0 -4.638 -3.369 -1.901 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.496 -3.570 -0.477 0.00 0.00 H+0 HETATM 101 H UNK 0 -2.398 -3.906 -2.576 0.00 0.00 H+0 HETATM 102 H UNK 0 -3.009 -2.255 -3.169 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.524 -2.633 -0.534 0.00 0.00 H+0 HETATM 104 H UNK 0 0.329 -3.705 -3.883 0.00 0.00 H+0 HETATM 105 H UNK 0 0.174 -1.990 -4.257 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.268 -2.952 -3.953 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.433 -4.497 -1.515 0.00 0.00 H+0 HETATM 108 H UNK 0 1.207 -4.142 -2.122 0.00 0.00 H+0 HETATM 109 H UNK 0 0.739 -3.560 -0.441 0.00 0.00 H+0 HETATM 110 H UNK 0 1.873 -1.896 -1.729 0.00 0.00 H+0 HETATM 111 H UNK 0 3.139 1.191 -3.291 0.00 0.00 H+0 HETATM 112 H UNK 0 -6.701 -2.727 -1.610 0.00 0.00 H+0 HETATM 113 H UNK 0 -8.632 -1.578 -0.351 0.00 0.00 H+0 HETATM 114 H UNK 0 -8.064 -0.329 -1.491 0.00 0.00 H+0 HETATM 115 H UNK 0 -6.911 -1.100 1.216 0.00 0.00 H+0 HETATM 116 H UNK 0 -7.305 0.878 2.224 0.00 0.00 H+0 HETATM 117 H UNK 0 -8.595 -1.069 2.327 0.00 0.00 H+0 HETATM 118 H UNK 0 -9.748 -0.523 1.124 0.00 0.00 H+0 HETATM 119 H UNK 0 -9.502 0.376 2.740 0.00 0.00 H+0 HETATM 120 H UNK 0 -8.798 2.506 1.748 0.00 0.00 H+0 HETATM 121 H UNK 0 -7.348 2.643 0.803 0.00 0.00 H+0 HETATM 122 H UNK 0 -9.143 3.501 -0.321 0.00 0.00 H+0 HETATM 123 H UNK 0 -8.509 2.204 -1.291 0.00 0.00 H+0 HETATM 124 H UNK 0 -13.231 1.247 1.170 0.00 0.00 H+0 HETATM 125 H UNK 0 -11.696 1.045 2.151 0.00 0.00 H+0 HETATM 126 H UNK 0 -11.919 0.233 0.510 0.00 0.00 H+0 HETATM 127 H UNK 0 -13.350 2.386 -0.772 0.00 0.00 H+0 HETATM 128 H UNK 0 -12.310 3.931 -0.801 0.00 0.00 H+0 HETATM 129 H UNK 0 -13.332 3.462 0.621 0.00 0.00 H+0 HETATM 130 H UNK 0 -11.778 3.723 1.846 0.00 0.00 H+0 HETATM 131 H UNK 0 -11.938 2.533 -2.186 0.00 0.00 H+0 HETATM 132 H UNK 0 -10.176 2.450 -2.728 0.00 0.00 H+0 HETATM 133 H UNK 0 -6.570 0.995 -1.894 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.830 0.910 -1.744 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.628 2.164 -0.790 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.884 1.325 1.402 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.131 -2.257 4.070 0.00 0.00 H+0 HETATM 138 H UNK 0 -5.458 -0.947 5.233 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.768 -1.337 4.806 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.600 0.350 1.069 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.153 2.379 0.402 0.00 0.00 H+0 CONECT 1 2 62 63 64 CONECT 2 1 3 65 66 CONECT 3 2 4 67 68 CONECT 4 3 5 69 70 CONECT 5 4 6 71 72 CONECT 6 5 7 73 74 CONECT 7 6 8 75 76 CONECT 8 7 9 77 78 CONECT 9 8 10 79 80 CONECT 10 9 11 81 82 CONECT 11 10 12 83 84 CONECT 12 11 13 85 86 CONECT 13 12 14 87 88 CONECT 14 13 15 16 89 CONECT 15 14 90 CONECT 16 14 17 91 92 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 CONECT 20 19 21 32 93 CONECT 21 20 22 94 95 CONECT 22 21 23 24 28 CONECT 23 22 96 97 98 CONECT 24 22 25 60 CONECT 25 24 26 38 CONECT 26 25 27 99 100 CONECT 27 26 28 101 102 CONECT 28 27 29 22 103 CONECT 29 28 30 31 32 CONECT 30 29 104 105 106 CONECT 31 29 107 108 109 CONECT 32 29 33 20 110 CONECT 33 32 34 CONECT 34 33 35 36 37 CONECT 35 34 CONECT 36 34 CONECT 37 34 111 CONECT 38 25 39 53 CONECT 39 38 40 112 CONECT 40 39 41 113 114 CONECT 41 40 42 53 115 CONECT 42 41 43 44 116 CONECT 43 42 117 118 119 CONECT 44 42 45 120 121 CONECT 45 44 46 122 123 CONECT 46 45 47 51 52 CONECT 47 46 48 49 50 CONECT 48 47 124 125 126 CONECT 49 47 127 128 129 CONECT 50 47 130 CONECT 51 46 52 131 132 CONECT 52 51 46 CONECT 53 41 54 55 38 CONECT 54 53 133 134 135 CONECT 55 53 56 60 136 CONECT 56 55 57 CONECT 57 56 58 59 CONECT 58 57 137 138 139 CONECT 59 57 CONECT 60 55 61 24 140 CONECT 61 60 141 CONECT 62 1 CONECT 63 1 CONECT 64 1 CONECT 65 2 CONECT 66 2 CONECT 67 3 CONECT 68 3 CONECT 69 4 CONECT 70 4 CONECT 71 5 CONECT 72 5 CONECT 73 6 CONECT 74 6 CONECT 75 7 CONECT 76 7 CONECT 77 8 CONECT 78 8 CONECT 79 9 CONECT 80 9 CONECT 81 10 CONECT 82 10 CONECT 83 11 CONECT 84 11 CONECT 85 12 CONECT 86 12 CONECT 87 13 CONECT 88 13 CONECT 89 14 CONECT 90 15 CONECT 91 16 CONECT 92 16 CONECT 93 20 CONECT 94 21 CONECT 95 21 CONECT 96 23 CONECT 97 23 CONECT 98 23 CONECT 99 26 CONECT 100 26 CONECT 101 27 CONECT 102 27 CONECT 103 28 CONECT 104 30 CONECT 105 30 CONECT 106 30 CONECT 107 31 CONECT 108 31 CONECT 109 31 CONECT 110 32 CONECT 111 37 CONECT 112 39 CONECT 113 40 CONECT 114 40 CONECT 115 41 CONECT 116 42 CONECT 117 43 CONECT 118 43 CONECT 119 43 CONECT 120 44 CONECT 121 44 CONECT 122 45 CONECT 123 45 CONECT 124 48 CONECT 125 48 CONECT 126 48 CONECT 127 49 CONECT 128 49 CONECT 129 49 CONECT 130 50 CONECT 131 51 CONECT 132 51 CONECT 133 54 CONECT 134 54 CONECT 135 54 CONECT 136 55 CONECT 137 58 CONECT 138 58 CONECT 139 58 CONECT 140 60 CONECT 141 61 MASTER 0 0 0 0 0 0 0 0 141 0 290 0 END SMILES for NP0003147 (L681512-3)[H]O[C@@]([H])(C([H])([H])C(=O)O[C@]1([H])C([H])([H])[C@@]2(C3=C(C4=C([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]5(OC5([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]4(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]3([H])O[H])C([H])([H])C([H])([H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[S](=O)(=O)O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] INCHI for NP0003147 (L681512-3)InChI=1S/C48H80O12S/c1-10-11-12-13-14-15-16-17-18-19-20-21-33(50)28-39(51)59-37-29-46(8)38(44(4,5)42(37)60-61(54,55)56)25-22-34-36-24-23-35(31(2)26-27-48(30-57-48)45(6,7)53)47(36,9)43(58-32(3)49)41(52)40(34)46/h24,31,33,35,37-38,41-43,50,52-53H,10-23,25-30H2,1-9H3,(H,54,55,56)/t31-,33-,35-,37-,38+,41-,42+,43+,46+,47-,48+/m1/s1 3D Structure for NP0003147 (L681512-3) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(2S,4R,5R,7R,14R,15R,16R,17R)-16-(acetyloxy)-17-hydroxy-4-{[(3R)-3-hydroxyhexadecanoyl]oxy}-14-[(2R)-4-[(2S)-2-(2-hydroxypropan-2-yl)oxiran-2-yl]butan-2-yl]-2,6,6,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),11-dien-5-yl]oxidanesulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(2S,4R,5R,7R,14R,15R,16R,17R)-16-(acetyloxy)-17-hydroxy-4-{[(3R)-3-hydroxyhexadecanoyl]oxy}-14-[(2R)-4-[(2S)-2-(2-hydroxypropan-2-yl)oxiran-2-yl]butan-2-yl]-2,6,6,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),11-dien-5-yl]oxidanesulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCC(O)CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CCC3=C2[C@@H](O)[C@H](OC(C)=O)[C@]2(C)[C@H](CC=C32)C(C)CCC2(CO2)C(C)(C)O)C(C)(C)[C@H]1OS(O)(=O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C48H80O12S/c1-10-11-12-13-14-15-16-17-18-19-20-21-33(50)28-39(51)59-37-29-46(8)38(44(4,5)42(37)60-61(54,55)56)25-22-34-36-24-23-35(31(2)26-27-48(30-57-48)45(6,7)53)47(36,9)43(58-32(3)49)41(52)40(34)46/h24,31,33,35,37-38,41-43,50,52-53H,10-23,25-30H2,1-9H3,(H,54,55,56)/t31?,33?,35-,37-,38+,41-,42+,43+,46+,47-,48?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SDQOGVWVNYFQPK-ANIQVBTNSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Steroids and steroid derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Ergostane steroids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Ergostane steroids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA013184 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443748 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139586754 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
