Showing NP-Card for Hypsiziprenol-BA10 (NP0003067)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-07 18:25:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:45:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003067 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Hypsiziprenol-BA10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Hypsiziprenol-BA10 is found in Hypsizygus marmoreus. Based on a literature review very few articles have been published on (6E,10E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-1,6,10,38-tetraen-3,14,15,19,23,27,31,35-octol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003067 (Hypsiziprenol-BA10)
Mrv1652307012117063D
152151 0 0 0 0 999 V2000
17.6753 2.8456 -1.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5282 3.1396 -0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1327 2.6861 0.7545 C 0 0 1 0 0 0 0 0 0 0 0 0
17.3173 2.9157 1.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0778 3.4758 1.1840 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7887 1.2159 0.7700 C 0 0 2 0 0 0 0 0 0 0 0 0
14.6318 0.9234 -0.1700 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2748 -0.4969 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0358 -0.9121 0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0632 0.1463 0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7099 -2.3441 0.1630 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6032 -2.7608 -0.7576 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2903 -2.1693 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6854 -1.4653 -1.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3149 -1.2647 -2.7355 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3024 -0.8774 -1.1922 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8200 -1.2060 0.1680 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4140 -0.7476 0.4168 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6253 -1.4331 -0.5559 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1071 0.6812 0.2775 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7871 1.5596 1.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4263 1.1471 -1.0034 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5819 0.9187 0.3717 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0739 0.5121 1.6869 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6740 0.6457 2.0572 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5599 -0.1847 1.4490 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9552 -1.6660 1.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3965 0.1422 2.1208 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5333 -0.0705 -0.0052 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5668 -0.5438 -0.9628 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0278 -1.8436 -1.2138 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.9644 -3.9171 -1.1924 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4163 -2.0963 -0.8456 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4281 -2.8908 -0.0869 C 0 0 1 0 0 0 0 0 0 0 0 0
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-5.3403 -1.2099 -0.1722 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2244 -0.7493 1.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7458 -0.2454 -0.9708 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8736 -1.2582 -0.4481 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5054 0.0575 -0.2548 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9787 0.1737 -0.4177 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6028 -0.1468 -1.7193 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4158 -1.5635 -2.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0300 0.7400 -2.6769 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1000 0.2276 -1.7457 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.8870 -0.5135 -0.7162 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.3338 -0.2684 -0.6730 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.7932 1.1526 -0.4041 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.3088 1.6545 0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2979 2.0188 -1.4061 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.2753 1.1155 -0.6042 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.0770 2.3259 -0.4506 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.0466 2.9076 0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.1705 2.9392 1.6084 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.4558 2.3969 1.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.1336 3.5322 2.9662 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9181 3.1933 -2.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
18.3919 2.2450 -0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8192 3.7571 -1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2194 3.2326 1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5288 1.9820 2.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0704 3.6815 2.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5519 2.9649 1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5916 0.8775 1.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6948 0.6577 0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8151 1.5940 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9632 1.2537 -1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9819 -1.2643 -0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1488 -0.3543 0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7660 0.7705 -0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4567 0.7563 1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4408 -2.7174 1.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6132 -2.9214 -0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4792 -3.8739 -0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.7850 -0.4462 -3.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.6435 -1.3193 -1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3633 0.2193 -1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5136 -0.7921 0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8097 -2.3146 0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0499 -1.2094 1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6101 -0.9353 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1815 2.4836 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8540 1.0573 2.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7895 1.8747 0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4635 2.1251 -0.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2069 0.4446 -0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4439 2.0529 0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4759 -0.5143 1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6540 1.1752 2.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3750 1.7419 1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5239 0.6013 3.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9411 -1.6521 2.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9479 -2.2314 0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2440 -2.0620 2.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6070 0.1497 3.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9325 0.9616 -0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5186 -0.7067 -0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3207 0.2475 -0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9939 -0.1536 -2.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9498 -2.5929 -1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8732 -2.1809 1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6721 -3.7501 1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0942 -3.5762 1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2907 -3.6951 -2.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4815 -1.0026 -0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3251 -2.7398 1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1961 0.3777 1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1225 -1.0088 1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2787 -1.0801 1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.9780 -1.5970 -1.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3333 -2.0183 0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0451 0.8581 -0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2879 0.4592 0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2707 1.2218 -0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4099 -0.4922 0.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1626 -2.2258 -1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4097 -1.9199 -2.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7084 -1.7010 -2.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0817 0.5037 -2.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0978 1.3287 -1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4382 0.0067 -2.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7713 -1.6103 -0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3927 -0.4949 0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7712 -0.8865 0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7948 -0.5910 -1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2959 1.1346 1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9947 2.7140 0.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9400 1.4194 1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9811 2.8686 -1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.7489 0.3284 0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.5219 0.6606 -1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.1572 2.0318 -0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8960 3.0985 -1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1570 3.3343 1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
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-19.2711 2.4902 1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
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-17.4192 2.7227 3.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.9768 4.2793 3.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1626 3.9636 3.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
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6 7 1 0 0 0 0
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8 9 2 0 0 0 0
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44 47 1 0 0 0 0
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49 50 1 0 0 0 0
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55 56 2 3 0 0 0
56 57 1 0 0 0 0
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1 59 1 0 0 0 0
1 60 1 0 0 0 0
2 61 1 0 0 0 0
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11 74 1 0 0 0 0
11 75 1 0 0 0 0
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13 78 1 0 0 0 0
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16 82 1 0 0 0 0
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18 86 1 1 0 0 0
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M END
3D MOL for NP0003067 (Hypsiziprenol-BA10)
RDKit 3D
152151 0 0 0 0 0 0 0 0999 V2000
17.6753 2.8456 -1.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5282 3.1396 -0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1327 2.6861 0.7545 C 0 0 1 0 0 0 0 0 0 0 0 0
17.3173 2.9157 1.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0778 3.4758 1.1840 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7887 1.2159 0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6318 0.9234 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2748 -0.4969 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0358 -0.9121 0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0632 0.1463 0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7099 -2.3441 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6032 -2.7608 -0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2903 -2.1693 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6854 -1.4653 -1.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3149 -1.2647 -2.7355 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3024 -0.8774 -1.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8200 -1.2060 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4140 -0.7476 0.4168 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6253 -1.4331 -0.5559 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1071 0.6812 0.2775 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7871 1.5596 1.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4263 1.1471 -1.0034 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5819 0.9187 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0739 0.5121 1.6869 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6740 0.6457 2.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5599 -0.1847 1.4490 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9552 -1.6660 1.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3965 0.1422 2.1208 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5333 -0.0705 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5668 -0.5438 -0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0278 -1.8436 -1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9822 -2.5966 -0.5028 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8535 -2.9756 0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9644 -3.9171 -1.1924 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4163 -2.0963 -0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4281 -2.8908 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8426 -2.5947 -0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2244 -0.7493 1.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7458 -0.2454 -0.9708 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8736 -1.2582 -0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5054 0.0575 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9787 0.1737 -0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6028 -0.1468 -1.7193 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4158 -1.5635 -2.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0300 0.7400 -2.6769 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1000 0.2276 -1.7457 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8870 -0.5135 -0.7162 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3338 -0.2684 -0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7932 1.1526 -0.4041 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.3088 1.6545 0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2979 2.0188 -1.4061 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.2753 1.1155 -0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.0770 2.3259 -0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.0466 2.9076 0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.1705 2.9392 1.6084 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.4558 2.3969 1.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.1336 3.5322 2.9662 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9181 3.1933 -2.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
18.3919 2.2450 -0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8192 3.7571 -1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2194 3.2326 1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5288 1.9820 2.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0704 3.6815 2.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.3750 1.7419 1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
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58151 1 0
58152 1 0
M END
3D SDF for NP0003067 (Hypsiziprenol-BA10)
Mrv1652307012117063D
152151 0 0 0 0 999 V2000
17.6753 2.8456 -1.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5282 3.1396 -0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1327 2.6861 0.7545 C 0 0 1 0 0 0 0 0 0 0 0 0
17.3173 2.9157 1.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0778 3.4758 1.1840 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7887 1.2159 0.7700 C 0 0 2 0 0 0 0 0 0 0 0 0
14.6318 0.9234 -0.1700 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2748 -0.4969 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0358 -0.9121 0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0632 0.1463 0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.6032 -2.7608 -0.7576 C 0 0 2 0 0 0 0 0 0 0 0 0
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10.3149 -1.2647 -2.7355 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3024 -0.8774 -1.1922 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8200 -1.2060 0.1680 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4140 -0.7476 0.4168 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6253 -1.4331 -0.5559 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1071 0.6812 0.2775 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7871 1.5596 1.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4263 1.1471 -1.0034 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5819 0.9187 0.3717 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0739 0.5121 1.6869 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6740 0.6457 2.0572 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5599 -0.1847 1.4490 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9552 -1.6660 1.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3965 0.1422 2.1208 O 0 0 0 0 0 0 0 0 0 0 0 0
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-11.1000 0.2276 -1.7457 C 0 0 1 0 0 0 0 0 0 0 0 0
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17.9181 3.1933 -2.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
18.3919 2.2450 -0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8192 3.7571 -1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2194 3.2326 1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5288 1.9820 2.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0704 3.6815 2.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5519 2.9649 1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5916 0.8775 1.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6948 0.6577 0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8151 1.5940 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9632 1.2537 -1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9819 -1.2643 -0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1488 -0.3543 0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.4567 0.7563 1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.6101 -0.9353 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1815 2.4836 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8540 1.0573 2.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7895 1.8747 0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4635 2.1251 -0.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2069 0.4446 -0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.4759 -0.5143 1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6540 1.1752 2.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3750 1.7419 1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5239 0.6013 3.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9411 -1.6521 2.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9479 -2.2314 0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2440 -2.0620 2.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6070 0.1497 3.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9325 0.9616 -0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5186 -0.7067 -0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
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38 39 1 0 0 0 0
38 40 1 6 0 0 0
38 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 6 0 0 0
44 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 6 0 0 0
50 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 3 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
1 59 1 0 0 0 0
1 60 1 0 0 0 0
2 61 1 0 0 0 0
4 62 1 0 0 0 0
4 63 1 0 0 0 0
4 64 1 0 0 0 0
5 65 1 0 0 0 0
6 66 1 0 0 0 0
6 67 1 0 0 0 0
7 68 1 0 0 0 0
7 69 1 0 0 0 0
8 70 1 0 0 0 0
10 71 1 0 0 0 0
10 72 1 0 0 0 0
10 73 1 0 0 0 0
11 74 1 0 0 0 0
11 75 1 0 0 0 0
12 76 1 0 0 0 0
12 77 1 0 0 0 0
13 78 1 0 0 0 0
15 79 1 0 0 0 0
15 80 1 0 0 0 0
15 81 1 0 0 0 0
16 82 1 0 0 0 0
16 83 1 0 0 0 0
17 84 1 0 0 0 0
17 85 1 0 0 0 0
18 86 1 1 0 0 0
19 87 1 0 0 0 0
21 88 1 0 0 0 0
21 89 1 0 0 0 0
21 90 1 0 0 0 0
22 91 1 0 0 0 0
23 92 1 0 0 0 0
23 93 1 0 0 0 0
24 94 1 0 0 0 0
24 95 1 0 0 0 0
25 96 1 0 0 0 0
25 97 1 0 0 0 0
27 98 1 0 0 0 0
27 99 1 0 0 0 0
27100 1 0 0 0 0
28101 1 0 0 0 0
29102 1 0 0 0 0
29103 1 0 0 0 0
30104 1 0 0 0 0
30105 1 0 0 0 0
31106 1 0 0 0 0
31107 1 0 0 0 0
33108 1 0 0 0 0
33109 1 0 0 0 0
33110 1 0 0 0 0
34111 1 0 0 0 0
35112 1 0 0 0 0
35113 1 0 0 0 0
36114 1 0 0 0 0
36115 1 0 0 0 0
37116 1 0 0 0 0
37117 1 0 0 0 0
39118 1 0 0 0 0
39119 1 0 0 0 0
39120 1 0 0 0 0
40121 1 0 0 0 0
41122 1 0 0 0 0
41123 1 0 0 0 0
42124 1 0 0 0 0
42125 1 0 0 0 0
43126 1 0 0 0 0
43127 1 0 0 0 0
45128 1 0 0 0 0
45129 1 0 0 0 0
45130 1 0 0 0 0
46131 1 0 0 0 0
47132 1 0 0 0 0
47133 1 0 0 0 0
48134 1 0 0 0 0
48135 1 0 0 0 0
49136 1 0 0 0 0
49137 1 0 0 0 0
51138 1 0 0 0 0
51139 1 0 0 0 0
51140 1 0 0 0 0
52141 1 0 0 0 0
53142 1 0 0 0 0
53143 1 0 0 0 0
54144 1 0 0 0 0
54145 1 0 0 0 0
55146 1 0 0 0 0
57147 1 0 0 0 0
57148 1 0 0 0 0
57149 1 0 0 0 0
58150 1 0 0 0 0
58151 1 0 0 0 0
58152 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003067
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]([H])(C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])[C@](O[H])(C([H])=C([H])[H])C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C50H94O8/c1-13-44(6,52)28-16-25-41(4)23-14-24-42(5)26-27-43(51)50(12,58)39-21-38-49(11,57)37-20-36-48(10,56)35-19-34-47(9,55)33-18-32-46(8,54)31-17-30-45(7,53)29-15-22-40(2)3/h13,22,24-25,43,51-58H,1,14-21,23,26-39H2,2-12H3/b41-25+,42-24+/t43-,44+,45-,46+,47-,48+,49-,50-/m0/s1
> <INCHI_KEY>
SAOYPUOWYBAYST-MHKLCUJQSA-N
> <FORMULA>
C50H94O8
> <MOLECULAR_WEIGHT>
823.294
> <EXACT_MASS>
822.694869987
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
152
> <JCHEM_AVERAGE_POLARIZABILITY>
103.79423452256745
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,6E,10E,14S,15S,19S,23R,27R,31S,35R)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-1,6,10,38-tetraen-3,14,15,19,23,27,31,35-octol
> <ALOGPS_LOGP>
5.45
> <JCHEM_LOGP>
8.924814203666664
> <ALOGPS_LOGS>
-5.68
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.142946612745025
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.732037357406895
> <JCHEM_PKA_STRONGEST_BASIC>
-0.17405560676129694
> <JCHEM_POLAR_SURFACE_AREA>
161.84
> <JCHEM_REFRACTIVITY>
247.44350000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
34
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.70e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,6E,10E,14S,15S,19S,23R,27R,31S,35R)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-1,6,10,38-tetraen-3,14,15,19,23,27,31,35-octol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003067 (Hypsiziprenol-BA10)
RDKit 3D
152151 0 0 0 0 0 0 0 0999 V2000
17.6753 2.8456 -1.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5282 3.1396 -0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1327 2.6861 0.7545 C 0 0 1 0 0 0 0 0 0 0 0 0
17.3173 2.9157 1.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0778 3.4758 1.1840 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7887 1.2159 0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6318 0.9234 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2748 -0.4969 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0358 -0.9121 0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0632 0.1463 0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7099 -2.3441 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6032 -2.7608 -0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2903 -2.1693 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6854 -1.4653 -1.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3149 -1.2647 -2.7355 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3024 -0.8774 -1.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8200 -1.2060 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4140 -0.7476 0.4168 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6253 -1.4331 -0.5559 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1071 0.6812 0.2775 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7871 1.5596 1.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4263 1.1471 -1.0034 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5819 0.9187 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0739 0.5121 1.6869 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6740 0.6457 2.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5599 -0.1847 1.4490 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9552 -1.6660 1.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3965 0.1422 2.1208 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5333 -0.0705 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5668 -0.5438 -0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0278 -1.8436 -1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9822 -2.5966 -0.5028 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8535 -2.9756 0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9644 -3.9171 -1.1924 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4163 -2.0963 -0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4281 -2.8908 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8426 -2.5947 -0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3403 -1.2099 -0.1722 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2244 -0.7493 1.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7458 -0.2454 -0.9708 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8736 -1.2582 -0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5054 0.0575 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9787 0.1737 -0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6028 -0.1468 -1.7193 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4158 -1.5635 -2.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0300 0.7400 -2.6769 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1000 0.2276 -1.7457 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8870 -0.5135 -0.7162 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3338 -0.2684 -0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7932 1.1526 -0.4041 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.3088 1.6545 0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2979 2.0188 -1.4061 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.2753 1.1155 -0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.0770 2.3259 -0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.0466 2.9076 0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.1705 2.9392 1.6084 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.4558 2.3969 1.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.1336 3.5322 2.9662 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9181 3.1933 -2.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
18.3919 2.2450 -0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8192 3.7571 -1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2194 3.2326 1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5288 1.9820 2.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0704 3.6815 2.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5519 2.9649 1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5916 0.8775 1.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6948 0.6577 0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8151 1.5940 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9632 1.2537 -1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9819 -1.2643 -0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1488 -0.3543 0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7660 0.7705 -0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4567 0.7563 1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4408 -2.7174 1.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6132 -2.9214 -0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4792 -3.8739 -0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9001 -2.7076 -1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8328 -2.3305 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2720 -2.1470 -3.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7850 -0.4462 -3.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3597 -0.8865 -2.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6435 -1.3193 -1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3633 0.2193 -1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5136 -0.7921 0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8097 -2.3146 0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0499 -1.2094 1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6101 -0.9353 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1815 2.4836 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8540 1.0573 2.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7895 1.8747 0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4635 2.1251 -0.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2069 0.4446 -0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4439 2.0529 0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4759 -0.5143 1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6540 1.1752 2.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3750 1.7419 1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5239 0.6013 3.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9411 -1.6521 2.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9479 -2.2314 0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2440 -2.0620 2.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6070 0.1497 3.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9325 0.9616 -0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5186 -0.7067 -0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3207 0.2475 -0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9939 -0.1536 -2.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2407 -1.9156 -2.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9498 -2.5929 -1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8732 -2.1809 1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6721 -3.7501 1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0942 -3.5762 1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2907 -3.6951 -2.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4815 -1.0026 -0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5579 -2.2947 -1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2398 -3.9544 -0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3251 -2.7398 1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0609 -2.8285 -1.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4906 -3.2951 0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1961 0.3777 1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1225 -1.0088 1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2787 -1.0801 1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9087 -0.3379 -1.9309 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9780 -1.5970 -1.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3333 -2.0183 0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0451 0.8581 -0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2879 0.4592 0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2707 1.2218 -0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4099 -0.4922 0.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1626 -2.2258 -1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4097 -1.9199 -2.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7084 -1.7010 -2.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0817 0.5037 -2.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0978 1.3287 -1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4382 0.0067 -2.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7713 -1.6103 -0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3927 -0.4949 0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
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-12.2959 1.1346 1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
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-15.7489 0.3284 0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
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-15.1570 3.3343 1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
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-19.2711 2.4902 1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
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-17.4192 2.7227 3.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.9768 4.2793 3.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1626 3.9636 3.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
3 5 1 1
3 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
18 20 1 0
20 21 1 0
20 22 1 6
20 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
26 28 1 1
26 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
32 34 1 6
32 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
38 40 1 6
38 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
44 46 1 6
44 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
50 52 1 6
50 53 1 0
53 54 1 0
54 55 1 0
55 56 2 3
56 57 1 0
56 58 1 0
1 59 1 0
1 60 1 0
2 61 1 0
4 62 1 0
4 63 1 0
4 64 1 0
5 65 1 0
6 66 1 0
6 67 1 0
7 68 1 0
7 69 1 0
8 70 1 0
10 71 1 0
10 72 1 0
10 73 1 0
11 74 1 0
11 75 1 0
12 76 1 0
12 77 1 0
13 78 1 0
15 79 1 0
15 80 1 0
15 81 1 0
16 82 1 0
16 83 1 0
17 84 1 0
17 85 1 0
18 86 1 1
19 87 1 0
21 88 1 0
21 89 1 0
21 90 1 0
22 91 1 0
23 92 1 0
23 93 1 0
24 94 1 0
24 95 1 0
25 96 1 0
25 97 1 0
27 98 1 0
27 99 1 0
27100 1 0
28101 1 0
29102 1 0
29103 1 0
30104 1 0
30105 1 0
31106 1 0
31107 1 0
33108 1 0
33109 1 0
33110 1 0
34111 1 0
35112 1 0
35113 1 0
36114 1 0
36115 1 0
37116 1 0
37117 1 0
39118 1 0
39119 1 0
39120 1 0
40121 1 0
41122 1 0
41123 1 0
42124 1 0
42125 1 0
43126 1 0
43127 1 0
45128 1 0
45129 1 0
45130 1 0
46131 1 0
47132 1 0
47133 1 0
48134 1 0
48135 1 0
49136 1 0
49137 1 0
51138 1 0
51139 1 0
51140 1 0
52141 1 0
53142 1 0
53143 1 0
54144 1 0
54145 1 0
55146 1 0
57147 1 0
57148 1 0
57149 1 0
58150 1 0
58151 1 0
58152 1 0
M END
PDB for NP0003067 (Hypsiziprenol-BA10)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 17.675 2.846 -1.163 0.00 0.00 C+0 HETATM 2 C UNK 0 16.528 3.140 -0.609 0.00 0.00 C+0 HETATM 3 C UNK 0 16.133 2.686 0.755 0.00 0.00 C+0 HETATM 4 C UNK 0 17.317 2.916 1.698 0.00 0.00 C+0 HETATM 5 O UNK 0 15.078 3.476 1.184 0.00 0.00 O+0 HETATM 6 C UNK 0 15.789 1.216 0.770 0.00 0.00 C+0 HETATM 7 C UNK 0 14.632 0.923 -0.170 0.00 0.00 C+0 HETATM 8 C UNK 0 14.275 -0.497 -0.179 0.00 0.00 C+0 HETATM 9 C UNK 0 13.036 -0.912 0.166 0.00 0.00 C+0 HETATM 10 C UNK 0 12.063 0.146 0.550 0.00 0.00 C+0 HETATM 11 C UNK 0 12.710 -2.344 0.163 0.00 0.00 C+0 HETATM 12 C UNK 0 11.603 -2.761 -0.758 0.00 0.00 C+0 HETATM 13 C UNK 0 10.290 -2.169 -0.497 0.00 0.00 C+0 HETATM 14 C UNK 0 9.685 -1.465 -1.435 0.00 0.00 C+0 HETATM 15 C UNK 0 10.315 -1.265 -2.736 0.00 0.00 C+0 HETATM 16 C UNK 0 8.302 -0.877 -1.192 0.00 0.00 C+0 HETATM 17 C UNK 0 7.820 -1.206 0.168 0.00 0.00 C+0 HETATM 18 C UNK 0 6.414 -0.748 0.417 0.00 0.00 C+0 HETATM 19 O UNK 0 5.625 -1.433 -0.556 0.00 0.00 O+0 HETATM 20 C UNK 0 6.107 0.681 0.278 0.00 0.00 C+0 HETATM 21 C UNK 0 6.787 1.560 1.306 0.00 0.00 C+0 HETATM 22 O UNK 0 6.426 1.147 -1.003 0.00 0.00 O+0 HETATM 23 C UNK 0 4.582 0.919 0.372 0.00 0.00 C+0 HETATM 24 C UNK 0 4.074 0.512 1.687 0.00 0.00 C+0 HETATM 25 C UNK 0 2.674 0.646 2.057 0.00 0.00 C+0 HETATM 26 C UNK 0 1.560 -0.185 1.449 0.00 0.00 C+0 HETATM 27 C UNK 0 1.955 -1.666 1.847 0.00 0.00 C+0 HETATM 28 O UNK 0 0.397 0.142 2.121 0.00 0.00 O+0 HETATM 29 C UNK 0 1.533 -0.071 -0.005 0.00 0.00 C+0 HETATM 30 C UNK 0 0.567 -0.544 -0.963 0.00 0.00 C+0 HETATM 31 C UNK 0 0.028 -1.844 -1.214 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.982 -2.597 -0.503 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.854 -2.976 0.897 0.00 0.00 C+0 HETATM 34 O UNK 0 -0.964 -3.917 -1.192 0.00 0.00 O+0 HETATM 35 C UNK 0 -2.416 -2.096 -0.846 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.428 -2.891 -0.087 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.843 -2.595 -0.401 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.340 -1.210 -0.172 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.224 -0.749 1.266 0.00 0.00 C+0 HETATM 40 O UNK 0 -4.746 -0.245 -0.971 0.00 0.00 O+0 HETATM 41 C UNK 0 -6.874 -1.258 -0.448 0.00 0.00 C+0 HETATM 42 C UNK 0 -7.505 0.058 -0.255 0.00 0.00 C+0 HETATM 43 C UNK 0 -8.979 0.174 -0.418 0.00 0.00 C+0 HETATM 44 C UNK 0 -9.603 -0.147 -1.719 0.00 0.00 C+0 HETATM 45 C UNK 0 -9.416 -1.563 -2.134 0.00 0.00 C+0 HETATM 46 O UNK 0 -9.030 0.740 -2.677 0.00 0.00 O+0 HETATM 47 C UNK 0 -11.100 0.228 -1.746 0.00 0.00 C+0 HETATM 48 C UNK 0 -11.887 -0.514 -0.716 0.00 0.00 C+0 HETATM 49 C UNK 0 -13.334 -0.268 -0.673 0.00 0.00 C+0 HETATM 50 C UNK 0 -13.793 1.153 -0.404 0.00 0.00 C+0 HETATM 51 C UNK 0 -13.309 1.655 0.909 0.00 0.00 C+0 HETATM 52 O UNK 0 -13.298 2.019 -1.406 0.00 0.00 O+0 HETATM 53 C UNK 0 -15.275 1.115 -0.604 0.00 0.00 C+0 HETATM 54 C UNK 0 -16.077 2.326 -0.451 0.00 0.00 C+0 HETATM 55 C UNK 0 -16.047 2.908 0.886 0.00 0.00 C+0 HETATM 56 C UNK 0 -17.171 2.939 1.608 0.00 0.00 C+0 HETATM 57 C UNK 0 -18.456 2.397 1.089 0.00 0.00 C+0 HETATM 58 C UNK 0 -17.134 3.532 2.966 0.00 0.00 C+0 HETATM 59 H UNK 0 17.918 3.193 -2.149 0.00 0.00 H+0 HETATM 60 H UNK 0 18.392 2.245 -0.625 0.00 0.00 H+0 HETATM 61 H UNK 0 15.819 3.757 -1.188 0.00 0.00 H+0 HETATM 62 H UNK 0 18.219 3.233 1.157 0.00 0.00 H+0 HETATM 63 H UNK 0 17.529 1.982 2.260 0.00 0.00 H+0 HETATM 64 H UNK 0 17.070 3.682 2.467 0.00 0.00 H+0 HETATM 65 H UNK 0 14.552 2.965 1.877 0.00 0.00 H+0 HETATM 66 H UNK 0 15.592 0.878 1.808 0.00 0.00 H+0 HETATM 67 H UNK 0 16.695 0.658 0.444 0.00 0.00 H+0 HETATM 68 H UNK 0 13.815 1.594 0.117 0.00 0.00 H+0 HETATM 69 H UNK 0 14.963 1.254 -1.175 0.00 0.00 H+0 HETATM 70 H UNK 0 14.982 -1.264 -0.461 0.00 0.00 H+0 HETATM 71 H UNK 0 11.149 -0.354 0.928 0.00 0.00 H+0 HETATM 72 H UNK 0 11.766 0.771 -0.319 0.00 0.00 H+0 HETATM 73 H UNK 0 12.457 0.756 1.390 0.00 0.00 H+0 HETATM 74 H UNK 0 12.441 -2.717 1.186 0.00 0.00 H+0 HETATM 75 H UNK 0 13.613 -2.921 -0.134 0.00 0.00 H+0 HETATM 76 H UNK 0 11.479 -3.874 -0.583 0.00 0.00 H+0 HETATM 77 H UNK 0 11.900 -2.708 -1.831 0.00 0.00 H+0 HETATM 78 H UNK 0 9.833 -2.330 0.498 0.00 0.00 H+0 HETATM 79 H UNK 0 10.272 -2.147 -3.405 0.00 0.00 H+0 HETATM 80 H UNK 0 9.785 -0.446 -3.296 0.00 0.00 H+0 HETATM 81 H UNK 0 11.360 -0.887 -2.602 0.00 0.00 H+0 HETATM 82 H UNK 0 7.644 -1.319 -1.950 0.00 0.00 H+0 HETATM 83 H UNK 0 8.363 0.219 -1.381 0.00 0.00 H+0 HETATM 84 H UNK 0 8.514 -0.792 0.943 0.00 0.00 H+0 HETATM 85 H UNK 0 7.810 -2.315 0.318 0.00 0.00 H+0 HETATM 86 H UNK 0 6.050 -1.209 1.389 0.00 0.00 H+0 HETATM 87 H UNK 0 5.610 -0.935 -1.408 0.00 0.00 H+0 HETATM 88 H UNK 0 6.181 2.484 1.405 0.00 0.00 H+0 HETATM 89 H UNK 0 6.854 1.057 2.292 0.00 0.00 H+0 HETATM 90 H UNK 0 7.790 1.875 0.945 0.00 0.00 H+0 HETATM 91 H UNK 0 6.463 2.125 -0.971 0.00 0.00 H+0 HETATM 92 H UNK 0 4.207 0.445 -0.532 0.00 0.00 H+0 HETATM 93 H UNK 0 4.444 2.053 0.293 0.00 0.00 H+0 HETATM 94 H UNK 0 4.476 -0.514 1.966 0.00 0.00 H+0 HETATM 95 H UNK 0 4.654 1.175 2.447 0.00 0.00 H+0 HETATM 96 H UNK 0 2.375 1.742 1.872 0.00 0.00 H+0 HETATM 97 H UNK 0 2.524 0.601 3.197 0.00 0.00 H+0 HETATM 98 H UNK 0 2.941 -1.652 2.353 0.00 0.00 H+0 HETATM 99 H UNK 0 1.948 -2.231 0.922 0.00 0.00 H+0 HETATM 100 H UNK 0 1.244 -2.062 2.571 0.00 0.00 H+0 HETATM 101 H UNK 0 0.607 0.150 3.087 0.00 0.00 H+0 HETATM 102 H UNK 0 1.933 0.962 -0.337 0.00 0.00 H+0 HETATM 103 H UNK 0 2.519 -0.707 -0.294 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.321 0.248 -0.940 0.00 0.00 H+0 HETATM 105 H UNK 0 0.994 -0.154 -2.009 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.241 -1.916 -2.369 0.00 0.00 H+0 HETATM 107 H UNK 0 0.950 -2.593 -1.276 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.873 -2.181 1.641 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.672 -3.750 1.157 0.00 0.00 H+0 HETATM 110 H UNK 0 0.094 -3.576 1.049 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.291 -3.695 -2.088 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.482 -1.003 -0.706 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.558 -2.295 -1.929 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.240 -3.954 -0.265 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.325 -2.740 1.026 0.00 0.00 H+0 HETATM 116 H UNK 0 -5.061 -2.829 -1.490 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.491 -3.295 0.180 0.00 0.00 H+0 HETATM 118 H UNK 0 -5.196 0.378 1.268 0.00 0.00 H+0 HETATM 119 H UNK 0 -6.122 -1.009 1.869 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.279 -1.080 1.745 0.00 0.00 H+0 HETATM 121 H UNK 0 -4.909 -0.338 -1.931 0.00 0.00 H+0 HETATM 122 H UNK 0 -6.978 -1.597 -1.508 0.00 0.00 H+0 HETATM 123 H UNK 0 -7.333 -2.018 0.196 0.00 0.00 H+0 HETATM 124 H UNK 0 -7.045 0.858 -0.906 0.00 0.00 H+0 HETATM 125 H UNK 0 -7.288 0.459 0.793 0.00 0.00 H+0 HETATM 126 H UNK 0 -9.271 1.222 -0.080 0.00 0.00 H+0 HETATM 127 H UNK 0 -9.410 -0.492 0.419 0.00 0.00 H+0 HETATM 128 H UNK 0 -9.163 -2.226 -1.286 0.00 0.00 H+0 HETATM 129 H UNK 0 -10.410 -1.920 -2.567 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.708 -1.701 -2.949 0.00 0.00 H+0 HETATM 131 H UNK 0 -8.082 0.504 -2.828 0.00 0.00 H+0 HETATM 132 H UNK 0 -11.098 1.329 -1.635 0.00 0.00 H+0 HETATM 133 H UNK 0 -11.438 0.007 -2.777 0.00 0.00 H+0 HETATM 134 H UNK 0 -11.771 -1.610 -0.999 0.00 0.00 H+0 HETATM 135 H UNK 0 -11.393 -0.495 0.297 0.00 0.00 H+0 HETATM 136 H UNK 0 -13.771 -0.887 0.141 0.00 0.00 H+0 HETATM 137 H UNK 0 -13.795 -0.591 -1.617 0.00 0.00 H+0 HETATM 138 H UNK 0 -12.296 1.135 1.061 0.00 0.00 H+0 HETATM 139 H UNK 0 -12.995 2.714 0.820 0.00 0.00 H+0 HETATM 140 H UNK 0 -13.940 1.419 1.777 0.00 0.00 H+0 HETATM 141 H UNK 0 -12.981 2.869 -1.040 0.00 0.00 H+0 HETATM 142 H UNK 0 -15.749 0.328 0.083 0.00 0.00 H+0 HETATM 143 H UNK 0 -15.522 0.661 -1.624 0.00 0.00 H+0 HETATM 144 H UNK 0 -17.157 2.032 -0.671 0.00 0.00 H+0 HETATM 145 H UNK 0 -15.896 3.099 -1.254 0.00 0.00 H+0 HETATM 146 H UNK 0 -15.157 3.334 1.309 0.00 0.00 H+0 HETATM 147 H UNK 0 -18.346 1.324 0.825 0.00 0.00 H+0 HETATM 148 H UNK 0 -19.271 2.490 1.832 0.00 0.00 H+0 HETATM 149 H UNK 0 -18.804 2.918 0.180 0.00 0.00 H+0 HETATM 150 H UNK 0 -17.419 2.723 3.699 0.00 0.00 H+0 HETATM 151 H UNK 0 -17.977 4.279 3.061 0.00 0.00 H+0 HETATM 152 H UNK 0 -16.163 3.964 3.225 0.00 0.00 H+0 CONECT 1 2 59 60 CONECT 2 1 3 61 CONECT 3 2 4 5 6 CONECT 4 3 62 63 64 CONECT 5 3 65 CONECT 6 3 7 66 67 CONECT 7 6 8 68 69 CONECT 8 7 9 70 CONECT 9 8 10 11 CONECT 10 9 71 72 73 CONECT 11 9 12 74 75 CONECT 12 11 13 76 77 CONECT 13 12 14 78 CONECT 14 13 15 16 CONECT 15 14 79 80 81 CONECT 16 14 17 82 83 CONECT 17 16 18 84 85 CONECT 18 17 19 20 86 CONECT 19 18 87 CONECT 20 18 21 22 23 CONECT 21 20 88 89 90 CONECT 22 20 91 CONECT 23 20 24 92 93 CONECT 24 23 25 94 95 CONECT 25 24 26 96 97 CONECT 26 25 27 28 29 CONECT 27 26 98 99 100 CONECT 28 26 101 CONECT 29 26 30 102 103 CONECT 30 29 31 104 105 CONECT 31 30 32 106 107 CONECT 32 31 33 34 35 CONECT 33 32 108 109 110 CONECT 34 32 111 CONECT 35 32 36 112 113 CONECT 36 35 37 114 115 CONECT 37 36 38 116 117 CONECT 38 37 39 40 41 CONECT 39 38 118 119 120 CONECT 40 38 121 CONECT 41 38 42 122 123 CONECT 42 41 43 124 125 CONECT 43 42 44 126 127 CONECT 44 43 45 46 47 CONECT 45 44 128 129 130 CONECT 46 44 131 CONECT 47 44 48 132 133 CONECT 48 47 49 134 135 CONECT 49 48 50 136 137 CONECT 50 49 51 52 53 CONECT 51 50 138 139 140 CONECT 52 50 141 CONECT 53 50 54 142 143 CONECT 54 53 55 144 145 CONECT 55 54 56 146 CONECT 56 55 57 58 CONECT 57 56 147 148 149 CONECT 58 56 150 151 152 CONECT 59 1 CONECT 60 1 CONECT 61 2 CONECT 62 4 CONECT 63 4 CONECT 64 4 CONECT 65 5 CONECT 66 6 CONECT 67 6 CONECT 68 7 CONECT 69 7 CONECT 70 8 CONECT 71 10 CONECT 72 10 CONECT 73 10 CONECT 74 11 CONECT 75 11 CONECT 76 12 CONECT 77 12 CONECT 78 13 CONECT 79 15 CONECT 80 15 CONECT 81 15 CONECT 82 16 CONECT 83 16 CONECT 84 17 CONECT 85 17 CONECT 86 18 CONECT 87 19 CONECT 88 21 CONECT 89 21 CONECT 90 21 CONECT 91 22 CONECT 92 23 CONECT 93 23 CONECT 94 24 CONECT 95 24 CONECT 96 25 CONECT 97 25 CONECT 98 27 CONECT 99 27 CONECT 100 27 CONECT 101 28 CONECT 102 29 CONECT 103 29 CONECT 104 30 CONECT 105 30 CONECT 106 31 CONECT 107 31 CONECT 108 33 CONECT 109 33 CONECT 110 33 CONECT 111 34 CONECT 112 35 CONECT 113 35 CONECT 114 36 CONECT 115 36 CONECT 116 37 CONECT 117 37 CONECT 118 39 CONECT 119 39 CONECT 120 39 CONECT 121 40 CONECT 122 41 CONECT 123 41 CONECT 124 42 CONECT 125 42 CONECT 126 43 CONECT 127 43 CONECT 128 45 CONECT 129 45 CONECT 130 45 CONECT 131 46 CONECT 132 47 CONECT 133 47 CONECT 134 48 CONECT 135 48 CONECT 136 49 CONECT 137 49 CONECT 138 51 CONECT 139 51 CONECT 140 51 CONECT 141 52 CONECT 142 53 CONECT 143 53 CONECT 144 54 CONECT 145 54 CONECT 146 55 CONECT 147 57 CONECT 148 57 CONECT 149 57 CONECT 150 58 CONECT 151 58 CONECT 152 58 MASTER 0 0 0 0 0 0 0 0 152 0 302 0 END SMILES for NP0003067 (Hypsiziprenol-BA10)[H]O[C@@]([H])(C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])[C@](O[H])(C([H])=C([H])[H])C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] INCHI for NP0003067 (Hypsiziprenol-BA10)InChI=1S/C50H94O8/c1-13-44(6,52)28-16-25-41(4)23-14-24-42(5)26-27-43(51)50(12,58)39-21-38-49(11,57)37-20-36-48(10,56)35-19-34-47(9,55)33-18-32-46(8,54)31-17-30-45(7,53)29-15-22-40(2)3/h13,22,24-25,43,51-58H,1,14-21,23,26-39H2,2-12H3/b41-25+,42-24+/t43-,44+,45-,46+,47-,48+,49-,50-/m0/s1 3D Structure for NP0003067 (Hypsiziprenol-BA10) | 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| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C50H94O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 823.2940 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 822.69487 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S,6E,10E,14S,15S,19S,23R,27R,31S,35R)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-1,6,10,38-tetraen-3,14,15,19,23,27,31,35-octol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S,6E,10E,14S,15S,19S,23R,27R,31S,35R)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-1,6,10,38-tetraen-3,14,15,19,23,27,31,35-octol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)C(O)CC\C(C)=C\CC\C(C)=C\CCC(C)(O)C=C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C50H94O8/c1-13-44(6,52)28-16-25-41(4)23-14-24-42(5)26-27-43(51)50(12,58)39-21-38-49(11,57)37-20-36-48(10,56)35-19-34-47(9,55)33-18-32-46(8,54)31-17-30-45(7,53)29-15-22-40(2)3/h13,22,24-25,43,51-58H,1,14-21,23,26-39H2,2-12H3/b41-25+,42-24+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SAOYPUOWYBAYST-MHKLCUJQSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA002983 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 4981226 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 6480646 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
