Showing NP-Card for pachanoside C1 (NP0040163)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 22:24:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:13:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0040163 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | pachanoside C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | pachanoside C1 is found in Echinopsis macrogona (Cactaceae). pachanoside C1 was first documented in 2011 (Okazaki, S., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0040163 (pachanoside C1)
Mrv1652306212100243D
144152 0 0 0 0 999 V2000
-2.9003 -5.6650 7.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5171 -5.0940 7.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5297 -5.7174 7.8131 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5336 -3.7745 7.1074 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2649 -3.0899 7.1258 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5041 -3.3786 5.8165 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0666 -2.6826 4.5647 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9116 -2.8158 3.3742 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2930 -2.1872 2.0864 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3257 -1.2704 1.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1090 -1.5621 2.4353 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8738 -2.6777 2.9873 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3408 -3.3395 4.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8220 -4.3860 4.4570 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9200 -0.5653 3.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1718 0.7502 3.4578 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6714 1.4143 2.2089 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5544 0.5269 0.9462 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1265 1.1893 -0.3873 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6270 1.5559 -0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3470 2.5082 -0.6624 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5727 3.1010 -2.0531 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2599 2.1060 -3.1720 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5858 2.6754 -4.4467 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6402 3.6078 -4.9832 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3082 4.4908 -5.8890 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0602 3.8141 -6.9098 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4880 3.5244 -6.4278 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0770 4.0722 -5.5056 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1514 2.6128 -7.1684 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3374 2.5656 -7.4435 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5410 2.4176 -8.8605 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1661 2.6935 -7.1962 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8349 1.5374 -7.7431 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5032 2.8361 -5.7043 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8320 3.4047 -5.6615 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2745 3.8115 -4.3682 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9842 5.1898 -4.1561 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6445 6.1067 -5.0513 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6358 6.7536 -6.0165 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3544 5.9447 -7.1554 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8721 5.5164 -5.7622 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7110 6.5622 -6.2665 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6424 4.6719 -4.7534 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8431 4.1760 -5.3732 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7908 3.5103 -4.2070 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2424 3.3446 -2.8447 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6650 2.2420 -2.1411 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4155 2.6343 -1.5548 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5915 3.4572 -0.3983 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2122 2.6519 0.7496 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2145 2.1910 1.6719 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9447 1.4152 0.2168 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8836 0.9376 1.1936 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6789 1.7539 -1.0763 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3912 0.5966 -1.5424 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0377 0.7550 -3.0187 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4296 -0.2368 -4.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5233 0.9101 -3.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8186 0.1942 -1.5653 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4565 -1.1867 -1.2983 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8787 -1.8234 -0.0324 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9996 -0.9540 1.2449 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4977 -1.0040 1.6887 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3315 -1.1827 4.8240 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1716 -0.9504 6.0901 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5317 -1.5767 7.3573 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7937 -0.8556 7.6995 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5056 -1.3949 8.5503 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6974 -0.0140 8.8424 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8422 -6.7567 7.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3822 -5.3799 6.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4871 -5.3103 8.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2840 -1.7911 1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0004 1.4105 4.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6998 1.7327 2.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0794 2.3254 2.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4757 0.4728 0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2913 0.7567 -0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8953 2.4302 -0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9168 1.8198 0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6125 3.2701 0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2722 2.3236 -0.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9305 3.9842 -2.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5896 3.4909 -2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1858 1.8826 -3.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2684 4.2455 -4.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1817 4.5405 -7.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0391 2.5870 -6.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7170 1.6454 -6.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8908 1.7415 -9.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5542 3.5427 -7.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7881 1.7150 -7.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6086 1.8351 -5.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7134 3.2511 -3.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9825 6.9218 -4.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0143 7.7159 -6.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6858 6.9331 -5.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0425 6.1385 -7.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6047 4.8969 -6.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5693 6.1279 -6.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9898 5.3209 -3.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3136 3.6673 -4.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0411 2.5875 -4.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4574 1.4277 -2.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6108 3.8530 -0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2278 4.3102 -0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8843 3.2914 1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7342 2.9688 2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2494 0.5844 0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3576 0.7859 2.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4452 2.5162 -0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8324 0.2354 -0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4315 0.1837 -5.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9958 -1.1716 -4.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3914 -0.4824 -3.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6339 1.0896 -4.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0067 1.7500 -2.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0964 0.0050 -3.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7304 0.0190 -1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5459 -1.1298 -1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2445 -1.8762 -2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3511 -2.8009 0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8292 -2.0341 -0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8329 -2.0345 1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6761 -0.4529 2.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1798 -0.6109 0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6418 -0.6929 4.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1792 -1.3619 5.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3085 0.1265 6.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6508 0.2275 7.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1921 -1.2119 8.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5717 -1.0206 6.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1092 -1.8789 9.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4895 -1.8252 8.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3333 0.0343 9.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
65 7 1 0 0 0 0
33 34 1 0 0 0 0
35 36 1 0 0 0 0
25 35 1 0 0 0 0
35 33 1 0 0 0 0
65 66 1 0 0 0 0
7 6 1 1 0 0 0
6 5 1 0 0 0 0
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31 27 1 0 0 0 0
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27 26 1 0 0 0 0
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26 25 1 0 0 0 0
13 14 2 0 0 0 0
11 12 1 1 0 0 0
13 12 1 0 0 0 0
62 63 1 0 0 0 0
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2 1 1 0 0 0 0
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2 3 2 0 0 0 0
63 11 1 0 0 0 0
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22 23 1 0 0 0 0
57 58 1 6 0 0 0
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42 43 1 0 0 0 0
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15 11 1 0 0 0 0
40 41 1 0 0 0 0
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19 21 1 0 0 0 0
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11 9 1 0 0 0 0
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60 61 1 0 0 0 0
61 62 1 0 0 0 0
48 55 1 0 0 0 0
55 53 1 0 0 0 0
53 51 1 0 0 0 0
51 50 1 0 0 0 0
50 49 1 0 0 0 0
49 48 1 0 0 0 0
51 52 1 0 0 0 0
53 54 1 0 0 0 0
55 56 1 0 0 0 0
31 32 1 0 0 0 0
28 30 1 0 0 0 0
7 13 1 0 0 0 0
28 29 2 0 0 0 0
23 24 1 0 0 0 0
9 10 1 0 0 0 0
27 28 1 0 0 0 0
25 24 1 0 0 0 0
39 40 1 0 0 0 0
37 36 1 0 0 0 0
48 47 1 0 0 0 0
25 95 1 1 0 0 0
31 98 1 1 0 0 0
32 99 1 0 0 0 0
33100 1 6 0 0 0
34101 1 0 0 0 0
35102 1 1 0 0 0
27 96 1 6 0 0 0
22 92 1 0 0 0 0
22 93 1 0 0 0 0
23 94 1 6 0 0 0
21 90 1 0 0 0 0
21 91 1 0 0 0 0
60128 1 6 0 0 0
61129 1 0 0 0 0
61130 1 0 0 0 0
62131 1 0 0 0 0
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17 85 1 0 0 0 0
18 86 1 6 0 0 0
58122 1 0 0 0 0
58123 1 0 0 0 0
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59126 1 0 0 0 0
59127 1 0 0 0 0
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10 80 1 0 0 0 0
10 81 1 0 0 0 0
10 82 1 0 0 0 0
M END
3D MOL for NP0040163 (pachanoside C1)
RDKit 3D
144152 0 0 0 0 0 0 0 0999 V2000
-2.9003 -5.6650 7.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5171 -5.0940 7.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5297 -5.7174 7.8131 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5336 -3.7745 7.1074 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2649 -3.0899 7.1258 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5041 -3.3786 5.8165 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0666 -2.6826 4.5647 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9116 -2.8158 3.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2930 -2.1872 2.0864 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3257 -1.2704 1.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1090 -1.5621 2.4353 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8738 -2.6777 2.9873 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3408 -3.3395 4.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8220 -4.3860 4.4570 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9200 -0.5653 3.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1718 0.7502 3.4578 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6714 1.4143 2.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5544 0.5269 0.9462 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1265 1.1893 -0.3873 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6270 1.5559 -0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3470 2.5082 -0.6624 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5727 3.1010 -2.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2599 2.1060 -3.1720 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5858 2.6754 -4.4467 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6402 3.6078 -4.9832 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3082 4.4908 -5.8890 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0602 3.8141 -6.9098 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4880 3.5244 -6.4278 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0770 4.0722 -5.5056 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1514 2.6128 -7.1684 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3374 2.5656 -7.4435 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5410 2.4176 -8.8605 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1661 2.6935 -7.1962 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8349 1.5374 -7.7431 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5032 2.8361 -5.7043 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8320 3.4047 -5.6615 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2745 3.8115 -4.3682 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9842 5.1898 -4.1561 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6445 6.1067 -5.0513 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6358 6.7536 -6.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3544 5.9447 -7.1554 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8721 5.5164 -5.7622 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7110 6.5622 -6.2665 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6424 4.6719 -4.7534 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8431 4.1760 -5.3732 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7908 3.5103 -4.2070 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2424 3.3446 -2.8447 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6650 2.2420 -2.1411 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4155 2.6343 -1.5548 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5915 3.4572 -0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2122 2.6519 0.7496 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2145 2.1910 1.6719 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9447 1.4152 0.2168 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8836 0.9376 1.1936 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6789 1.7539 -1.0763 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3912 0.5966 -1.5424 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0377 0.7550 -3.0187 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4296 -0.2368 -4.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5233 0.9101 -3.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8186 0.1942 -1.5653 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4565 -1.1867 -1.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8787 -1.8234 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9996 -0.9540 1.2449 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4977 -1.0040 1.6887 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3315 -1.1827 4.8240 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1716 -0.9504 6.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5317 -1.5767 7.3573 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7937 -0.8556 7.6995 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5056 -1.3949 8.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6974 -0.0140 8.8424 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8422 -6.7567 7.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3822 -5.3799 6.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0040163 (pachanoside C1)
Mrv1652306212100243D
144152 0 0 0 0 999 V2000
-2.9003 -5.6650 7.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
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69142 1 0 0 0 0
69143 1 0 0 0 0
68139 1 0 0 0 0
68140 1 0 0 0 0
68141 1 0 0 0 0
1 71 1 0 0 0 0
1 72 1 0 0 0 0
1 73 1 0 0 0 0
70144 1 0 0 0 0
37103 1 1 0 0 0
42108 1 6 0 0 0
43109 1 0 0 0 0
44110 1 1 0 0 0
45111 1 0 0 0 0
46112 1 6 0 0 0
40105 1 0 0 0 0
40106 1 0 0 0 0
39104 1 1 0 0 0
41107 1 0 0 0 0
48113 1 6 0 0 0
51116 1 1 0 0 0
52117 1 0 0 0 0
53118 1 6 0 0 0
54119 1 0 0 0 0
55120 1 1 0 0 0
56121 1 0 0 0 0
50114 1 0 0 0 0
50115 1 0 0 0 0
30 97 1 0 0 0 0
10 80 1 0 0 0 0
10 81 1 0 0 0 0
10 82 1 0 0 0 0
M END
> <DATABASE_ID>
NP0040163
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@@]5([H])C([H])([H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]55C(=O)O[C@@]43[C@@]([H])(C([H])([H])[H])C5([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C49H74O21/c1-20-14-48-16-29(64-21(2)52)45(5,19-51)15-23(48)22-8-9-27-46(6)12-11-28(44(3,4)26(46)10-13-47(27,7)49(20,22)70-43(48)62)66-42-38(34(58)33(57)36(67-42)39(60)61)69-41-37(32(56)31(55)25(17-50)65-41)68-40-35(59)30(54)24(53)18-63-40/h8,20,23-38,40-42,50-51,53-59H,9-19H2,1-7H3,(H,60,61)/t20-,23+,24+,25+,26-,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,45-,46-,47+,48+,49+/m0/s1
> <INCHI_KEY>
MZBLFHISCBWKFY-TUZNIJKVSA-N
> <FORMULA>
C49H74O21
> <MOLECULAR_WEIGHT>
999.11
> <EXACT_MASS>
998.472259403
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
144
> <JCHEM_AVERAGE_POLARIZABILITY>
102.86197005437046
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(1S,2R,5R,7S,10S,11R,15R,17S,18S,20R,23S)-18-(acetyloxy)-17-(hydroxymethyl)-2,6,6,10,17,23-hexamethyl-21-oxo-22-oxahexacyclo[18.2.2.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tetracos-13-en-7-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid
> <ALOGPS_LOGP>
1.31
> <JCHEM_LOGP>
-0.11151631099999292
> <ALOGPS_LOGS>
-3.25
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.050374923925792
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3646458138108803
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486744299469978
> <JCHEM_POLAR_SURFACE_AREA>
327.34999999999997
> <JCHEM_REFRACTIVITY>
235.0894000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.58e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(1S,2R,5R,7S,10S,11R,15R,17S,18S,20R,23S)-18-(acetyloxy)-17-(hydroxymethyl)-2,6,6,10,17,23-hexamethyl-21-oxo-22-oxahexacyclo[18.2.2.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tetracos-13-en-7-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0040163 (pachanoside C1)
RDKit 3D
144152 0 0 0 0 0 0 0 0999 V2000
-2.9003 -5.6650 7.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5171 -5.0940 7.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5297 -5.7174 7.8131 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5336 -3.7745 7.1074 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2649 -3.0899 7.1258 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5041 -3.3786 5.8165 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0666 -2.6826 4.5647 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9116 -2.8158 3.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2930 -2.1872 2.0864 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3257 -1.2704 1.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1090 -1.5621 2.4353 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8738 -2.6777 2.9873 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3408 -3.3395 4.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8220 -4.3860 4.4570 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9200 -0.5653 3.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1718 0.7502 3.4578 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6714 1.4143 2.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5544 0.5269 0.9462 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1265 1.1893 -0.3873 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6270 1.5559 -0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3470 2.5082 -0.6624 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5727 3.1010 -2.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2599 2.1060 -3.1720 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5858 2.6754 -4.4467 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6402 3.6078 -4.9832 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3082 4.4908 -5.8890 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0602 3.8141 -6.9098 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4880 3.5244 -6.4278 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0770 4.0722 -5.5056 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1514 2.6128 -7.1684 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3374 2.5656 -7.4435 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5410 2.4176 -8.8605 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1661 2.6935 -7.1962 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8349 1.5374 -7.7431 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5032 2.8361 -5.7043 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8320 3.4047 -5.6615 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2745 3.8115 -4.3682 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9842 5.1898 -4.1561 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6445 6.1067 -5.0513 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6358 6.7536 -6.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3544 5.9447 -7.1554 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8721 5.5164 -5.7622 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7110 6.5622 -6.2665 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6424 4.6719 -4.7534 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8431 4.1760 -5.3732 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7908 3.5103 -4.2070 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2424 3.3446 -2.8447 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6650 2.2420 -2.1411 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4155 2.6343 -1.5548 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5915 3.4572 -0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2122 2.6519 0.7496 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2145 2.1910 1.6719 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9447 1.4152 0.2168 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8836 0.9376 1.1936 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6789 1.7539 -1.0763 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3912 0.5966 -1.5424 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0377 0.7550 -3.0187 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4296 -0.2368 -4.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5233 0.9101 -3.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8186 0.1942 -1.5653 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4565 -1.1867 -1.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8787 -1.8234 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9996 -0.9540 1.2449 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4977 -1.0040 1.6887 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3315 -1.1827 4.8240 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1716 -0.9504 6.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5317 -1.5767 7.3573 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7937 -0.8556 7.6995 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5056 -1.3949 8.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6974 -0.0140 8.8424 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8422 -6.7567 7.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3822 -5.3799 6.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4871 -5.3103 8.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3251 -3.4656 7.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5381 -4.4614 5.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5456 -3.0616 5.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1333 -3.8739 3.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8694 -2.3420 3.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1288 -3.0344 1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2840 -1.7911 1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5062 -0.3763 2.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0260 -0.9649 0.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0004 1.4105 4.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6998 1.7327 2.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0794 2.3254 2.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4757 0.4728 0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2913 0.7567 -0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8953 2.4302 -0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9168 1.8198 0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6125 3.2701 0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2722 2.3236 -0.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9305 3.9842 -2.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5896 3.4909 -2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1858 1.8826 -3.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2684 4.2455 -4.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1817 4.5405 -7.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0391 2.5870 -6.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7170 1.6454 -6.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8908 1.7415 -9.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5542 3.5427 -7.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7881 1.7150 -7.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6086 1.8351 -5.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7134 3.2511 -3.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9825 6.9218 -4.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0143 7.7159 -6.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6858 6.9331 -5.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0425 6.1385 -7.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6047 4.8969 -6.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5693 6.1279 -6.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9898 5.3209 -3.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3136 3.6673 -4.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0411 2.5875 -4.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4574 1.4277 -2.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6108 3.8530 -0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2278 4.3102 -0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8843 3.2914 1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7342 2.9688 2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2494 0.5844 0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3576 0.7859 2.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4452 2.5162 -0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8324 0.2354 -0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4315 0.1837 -5.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9958 -1.1716 -4.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3914 -0.4824 -3.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6339 1.0896 -4.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0067 1.7500 -2.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0964 0.0050 -3.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7304 0.0190 -1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5459 -1.1298 -1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2445 -1.8762 -2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3511 -2.8009 0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8292 -2.0341 -0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8329 -2.0345 1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6761 -0.4529 2.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1798 -0.6109 0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6418 -0.6929 4.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1792 -1.3619 5.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3085 0.1265 6.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6508 0.2275 7.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1921 -1.2119 8.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5717 -1.0206 6.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1092 -1.8789 9.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4895 -1.8252 8.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3333 0.0343 9.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
65 7 1 0
33 34 1 0
35 36 1 0
25 35 1 0
35 33 1 0
65 66 1 0
7 6 1 1
6 5 1 0
5 67 1 0
67 66 1 0
33 31 1 0
67 69 1 1
31 27 1 0
67 68 1 0
27 26 1 0
5 4 1 0
26 25 1 0
13 14 2 0
11 12 1 1
13 12 1 0
62 63 1 0
4 2 1 0
18 63 1 0
2 1 1 0
18 17 1 0
2 3 2 0
63 11 1 0
69 70 1 0
15 16 2 0
16 17 1 0
19 18 1 0
22 23 1 0
57 58 1 6
57 59 1 0
19 20 1 1
22 21 1 0
63 64 1 1
23 57 1 0
37 46 1 0
46 44 1 0
44 42 1 0
42 39 1 0
39 38 1 0
38 37 1 0
42 43 1 0
44 45 1 0
46 47 1 0
15 11 1 0
40 41 1 0
57 60 1 0
19 21 1 0
19 60 1 0
15 65 1 0
11 9 1 0
9 8 1 0
8 7 1 0
60 61 1 0
61 62 1 0
48 55 1 0
55 53 1 0
53 51 1 0
51 50 1 0
50 49 1 0
49 48 1 0
51 52 1 0
53 54 1 0
55 56 1 0
31 32 1 0
28 30 1 0
7 13 1 0
28 29 2 0
23 24 1 0
9 10 1 0
27 28 1 0
25 24 1 0
39 40 1 0
37 36 1 0
48 47 1 0
25 95 1 1
31 98 1 1
32 99 1 0
33100 1 6
34101 1 0
35102 1 1
27 96 1 6
22 92 1 0
22 93 1 0
23 94 1 6
21 90 1 0
21 91 1 0
60128 1 6
61129 1 0
61130 1 0
62131 1 0
62132 1 0
16 83 1 0
17 84 1 0
17 85 1 0
18 86 1 6
58122 1 0
58123 1 0
58124 1 0
59125 1 0
59126 1 0
59127 1 0
20 87 1 0
20 88 1 0
20 89 1 0
64133 1 0
64134 1 0
64135 1 0
9 79 1 6
8 77 1 0
8 78 1 0
65136 1 1
6 75 1 0
6 76 1 0
5 74 1 1
66137 1 0
66138 1 0
69142 1 0
69143 1 0
68139 1 0
68140 1 0
68141 1 0
1 71 1 0
1 72 1 0
1 73 1 0
70144 1 0
37103 1 1
42108 1 6
43109 1 0
44110 1 1
45111 1 0
46112 1 6
40105 1 0
40106 1 0
39104 1 1
41107 1 0
48113 1 6
51116 1 1
52117 1 0
53118 1 6
54119 1 0
55120 1 1
56121 1 0
50114 1 0
50115 1 0
30 97 1 0
10 80 1 0
10 81 1 0
10 82 1 0
M END
PDB for NP0040163 (pachanoside C1)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 -2.900 -5.665 7.377 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.517 -5.094 7.448 0.00 0.00 C+0 HETATM 3 O UNK 0 -0.530 -5.717 7.813 0.00 0.00 O+0 HETATM 4 O UNK 0 -1.534 -3.775 7.107 0.00 0.00 O+0 HETATM 5 C UNK 0 -0.265 -3.090 7.126 0.00 0.00 C+0 HETATM 6 C UNK 0 0.504 -3.379 5.816 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.067 -2.683 4.565 0.00 0.00 C+0 HETATM 8 C UNK 0 0.912 -2.816 3.374 0.00 0.00 C+0 HETATM 9 C UNK 0 0.293 -2.187 2.086 0.00 0.00 C+0 HETATM 10 C UNK 0 1.326 -1.270 1.434 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.109 -1.562 2.435 0.00 0.00 C+0 HETATM 12 O UNK 0 -1.874 -2.678 2.987 0.00 0.00 O+0 HETATM 13 C UNK 0 -1.341 -3.340 4.048 0.00 0.00 C+0 HETATM 14 O UNK 0 -1.822 -4.386 4.457 0.00 0.00 O+0 HETATM 15 C UNK 0 -0.920 -0.565 3.571 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.172 0.750 3.458 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.671 1.414 2.209 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.554 0.527 0.946 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.127 1.189 -0.387 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.627 1.556 -0.270 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.347 2.508 -0.662 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.573 3.101 -2.053 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.260 2.106 -3.172 0.00 0.00 C+0 HETATM 24 O UNK 0 -1.586 2.675 -4.447 0.00 0.00 O+0 HETATM 25 C UNK 0 -0.640 3.608 -4.983 0.00 0.00 C+0 HETATM 26 O UNK 0 -1.308 4.491 -5.889 0.00 0.00 O+0 HETATM 27 C UNK 0 -2.060 3.814 -6.910 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.488 3.524 -6.428 0.00 0.00 C+0 HETATM 29 O UNK 0 -4.077 4.072 -5.506 0.00 0.00 O+0 HETATM 30 O UNK 0 -4.151 2.613 -7.168 0.00 0.00 O+0 HETATM 31 C UNK 0 -1.337 2.566 -7.444 0.00 0.00 C+0 HETATM 32 O UNK 0 -1.541 2.418 -8.861 0.00 0.00 O+0 HETATM 33 C UNK 0 0.166 2.693 -7.196 0.00 0.00 C+0 HETATM 34 O UNK 0 0.835 1.537 -7.743 0.00 0.00 O+0 HETATM 35 C UNK 0 0.503 2.836 -5.704 0.00 0.00 C+0 HETATM 36 O UNK 0 1.832 3.405 -5.662 0.00 0.00 O+0 HETATM 37 C UNK 0 2.275 3.812 -4.368 0.00 0.00 C+0 HETATM 38 O UNK 0 1.984 5.190 -4.156 0.00 0.00 O+0 HETATM 39 C UNK 0 2.644 6.107 -5.051 0.00 0.00 C+0 HETATM 40 C UNK 0 1.636 6.754 -6.016 0.00 0.00 C+0 HETATM 41 O UNK 0 1.354 5.945 -7.155 0.00 0.00 O+0 HETATM 42 C UNK 0 3.872 5.516 -5.762 0.00 0.00 C+0 HETATM 43 O UNK 0 4.711 6.562 -6.266 0.00 0.00 O+0 HETATM 44 C UNK 0 4.642 4.672 -4.753 0.00 0.00 C+0 HETATM 45 O UNK 0 5.843 4.176 -5.373 0.00 0.00 O+0 HETATM 46 C UNK 0 3.791 3.510 -4.207 0.00 0.00 C+0 HETATM 47 O UNK 0 4.242 3.345 -2.845 0.00 0.00 O+0 HETATM 48 C UNK 0 3.665 2.242 -2.141 0.00 0.00 C+0 HETATM 49 O UNK 0 2.416 2.634 -1.555 0.00 0.00 O+0 HETATM 50 C UNK 0 2.591 3.457 -0.398 0.00 0.00 C+0 HETATM 51 C UNK 0 3.212 2.652 0.750 0.00 0.00 C+0 HETATM 52 O UNK 0 2.215 2.191 1.672 0.00 0.00 O+0 HETATM 53 C UNK 0 3.945 1.415 0.217 0.00 0.00 C+0 HETATM 54 O UNK 0 4.884 0.938 1.194 0.00 0.00 O+0 HETATM 55 C UNK 0 4.679 1.754 -1.076 0.00 0.00 C+0 HETATM 56 O UNK 0 5.391 0.597 -1.542 0.00 0.00 O+0 HETATM 57 C UNK 0 -2.038 0.755 -3.019 0.00 0.00 C+0 HETATM 58 C UNK 0 -1.430 -0.237 -4.052 0.00 0.00 C+0 HETATM 59 C UNK 0 -3.523 0.910 -3.407 0.00 0.00 C+0 HETATM 60 C UNK 0 -1.819 0.194 -1.565 0.00 0.00 C+0 HETATM 61 C UNK 0 -2.457 -1.187 -1.298 0.00 0.00 C+0 HETATM 62 C UNK 0 -1.879 -1.823 -0.032 0.00 0.00 C+0 HETATM 63 C UNK 0 -2.000 -0.954 1.245 0.00 0.00 C+0 HETATM 64 C UNK 0 -3.498 -1.004 1.689 0.00 0.00 C+0 HETATM 65 C UNK 0 -0.332 -1.183 4.824 0.00 0.00 C+0 HETATM 66 C UNK 0 -1.172 -0.950 6.090 0.00 0.00 C+0 HETATM 67 C UNK 0 -0.532 -1.577 7.357 0.00 0.00 C+0 HETATM 68 C UNK 0 0.794 -0.856 7.699 0.00 0.00 C+0 HETATM 69 C UNK 0 -1.506 -1.395 8.550 0.00 0.00 C+0 HETATM 70 O UNK 0 -1.697 -0.014 8.842 0.00 0.00 O+0 HETATM 71 H UNK 0 -2.842 -6.757 7.408 0.00 0.00 H+0 HETATM 72 H UNK 0 -3.382 -5.380 6.439 0.00 0.00 H+0 HETATM 73 H UNK 0 -3.487 -5.310 8.228 0.00 0.00 H+0 HETATM 74 H UNK 0 0.325 -3.466 7.973 0.00 0.00 H+0 HETATM 75 H UNK 0 0.538 -4.461 5.643 0.00 0.00 H+0 HETATM 76 H UNK 0 1.546 -3.062 5.954 0.00 0.00 H+0 HETATM 77 H UNK 0 1.133 -3.874 3.179 0.00 0.00 H+0 HETATM 78 H UNK 0 1.869 -2.342 3.625 0.00 0.00 H+0 HETATM 79 H UNK 0 0.129 -3.034 1.407 0.00 0.00 H+0 HETATM 80 H UNK 0 2.284 -1.791 1.323 0.00 0.00 H+0 HETATM 81 H UNK 0 1.506 -0.376 2.037 0.00 0.00 H+0 HETATM 82 H UNK 0 1.026 -0.965 0.430 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.000 1.411 4.306 0.00 0.00 H+0 HETATM 84 H UNK 0 -2.700 1.733 2.397 0.00 0.00 H+0 HETATM 85 H UNK 0 -1.079 2.325 2.066 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.476 0.473 0.760 0.00 0.00 H+0 HETATM 87 H UNK 0 -4.291 0.757 -0.601 0.00 0.00 H+0 HETATM 88 H UNK 0 -3.895 2.430 -0.867 0.00 0.00 H+0 HETATM 89 H UNK 0 -3.917 1.820 0.749 0.00 0.00 H+0 HETATM 90 H UNK 0 -1.613 3.270 0.081 0.00 0.00 H+0 HETATM 91 H UNK 0 -0.272 2.324 -0.546 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.931 3.984 -2.151 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.590 3.491 -2.167 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.186 1.883 -3.139 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.268 4.245 -4.183 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.182 4.540 -7.723 0.00 0.00 H+0 HETATM 97 H UNK 0 -5.039 2.587 -6.756 0.00 0.00 H+0 HETATM 98 H UNK 0 -1.717 1.645 -6.985 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.891 1.742 -9.139 0.00 0.00 H+0 HETATM 100 H UNK 0 0.554 3.543 -7.771 0.00 0.00 H+0 HETATM 101 H UNK 0 1.788 1.715 -7.630 0.00 0.00 H+0 HETATM 102 H UNK 0 0.609 1.835 -5.269 0.00 0.00 H+0 HETATM 103 H UNK 0 1.713 3.251 -3.624 0.00 0.00 H+0 HETATM 104 H UNK 0 2.982 6.922 -4.397 0.00 0.00 H+0 HETATM 105 H UNK 0 2.014 7.716 -6.378 0.00 0.00 H+0 HETATM 106 H UNK 0 0.686 6.933 -5.503 0.00 0.00 H+0 HETATM 107 H UNK 0 2.042 6.138 -7.816 0.00 0.00 H+0 HETATM 108 H UNK 0 3.605 4.897 -6.625 0.00 0.00 H+0 HETATM 109 H UNK 0 5.569 6.128 -6.452 0.00 0.00 H+0 HETATM 110 H UNK 0 4.990 5.321 -3.938 0.00 0.00 H+0 HETATM 111 H UNK 0 6.314 3.667 -4.685 0.00 0.00 H+0 HETATM 112 H UNK 0 4.041 2.587 -4.746 0.00 0.00 H+0 HETATM 113 H UNK 0 3.457 1.428 -2.846 0.00 0.00 H+0 HETATM 114 H UNK 0 1.611 3.853 -0.117 0.00 0.00 H+0 HETATM 115 H UNK 0 3.228 4.310 -0.662 0.00 0.00 H+0 HETATM 116 H UNK 0 3.884 3.291 1.333 0.00 0.00 H+0 HETATM 117 H UNK 0 1.734 2.969 2.008 0.00 0.00 H+0 HETATM 118 H UNK 0 3.249 0.584 0.045 0.00 0.00 H+0 HETATM 119 H UNK 0 4.358 0.786 2.004 0.00 0.00 H+0 HETATM 120 H UNK 0 5.445 2.516 -0.889 0.00 0.00 H+0 HETATM 121 H UNK 0 5.832 0.235 -0.746 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.432 0.184 -5.063 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.996 -1.172 -4.107 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.391 -0.482 -3.802 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.634 1.090 -4.483 0.00 0.00 H+0 HETATM 126 H UNK 0 -4.007 1.750 -2.907 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.096 0.005 -3.184 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.730 0.019 -1.515 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.546 -1.130 -1.232 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.244 -1.876 -2.121 0.00 0.00 H+0 HETATM 131 H UNK 0 -2.351 -2.801 0.128 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.829 -2.034 -0.255 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.833 -2.034 1.856 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.676 -0.453 2.617 0.00 0.00 H+0 HETATM 135 H UNK 0 -4.180 -0.611 0.939 0.00 0.00 H+0 HETATM 136 H UNK 0 0.642 -0.693 4.969 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.179 -1.362 5.941 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.309 0.127 6.250 0.00 0.00 H+0 HETATM 139 H UNK 0 0.651 0.228 7.783 0.00 0.00 H+0 HETATM 140 H UNK 0 1.192 -1.212 8.657 0.00 0.00 H+0 HETATM 141 H UNK 0 1.572 -1.021 6.949 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.109 -1.879 9.450 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.490 -1.825 8.335 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.333 0.034 9.577 0.00 0.00 H+0 CONECT 1 2 71 72 73 CONECT 2 4 1 3 CONECT 3 2 CONECT 4 5 2 CONECT 5 6 67 4 74 CONECT 6 7 5 75 76 CONECT 7 65 6 8 13 CONECT 8 9 7 77 78 CONECT 9 11 8 10 79 CONECT 10 9 80 81 82 CONECT 11 12 63 15 9 CONECT 12 11 13 CONECT 13 14 12 7 CONECT 14 13 CONECT 15 16 11 65 CONECT 16 15 17 83 CONECT 17 18 16 84 85 CONECT 18 63 17 19 86 CONECT 19 18 20 21 60 CONECT 20 19 87 88 89 CONECT 21 22 19 90 91 CONECT 22 23 21 92 93 CONECT 23 22 57 24 94 CONECT 24 23 25 CONECT 25 35 26 24 95 CONECT 26 27 25 CONECT 27 31 26 28 96 CONECT 28 30 29 27 CONECT 29 28 CONECT 30 28 97 CONECT 31 33 27 32 98 CONECT 32 31 99 CONECT 33 34 35 31 100 CONECT 34 33 101 CONECT 35 36 25 33 102 CONECT 36 35 37 CONECT 37 46 38 36 103 CONECT 38 39 37 CONECT 39 42 38 40 104 CONECT 40 41 39 105 106 CONECT 41 40 107 CONECT 42 44 39 43 108 CONECT 43 42 109 CONECT 44 46 42 45 110 CONECT 45 44 111 CONECT 46 37 44 47 112 CONECT 47 46 48 CONECT 48 55 49 47 113 CONECT 49 50 48 CONECT 50 51 49 114 115 CONECT 51 53 50 52 116 CONECT 52 51 117 CONECT 53 55 51 54 118 CONECT 54 53 119 CONECT 55 48 53 56 120 CONECT 56 55 121 CONECT 57 58 59 23 60 CONECT 58 57 122 123 124 CONECT 59 57 125 126 127 CONECT 60 57 19 61 128 CONECT 61 60 62 129 130 CONECT 62 63 61 131 132 CONECT 63 62 18 11 64 CONECT 64 63 133 134 135 CONECT 65 7 66 15 136 CONECT 66 65 67 137 138 CONECT 67 5 66 69 68 CONECT 68 67 139 140 141 CONECT 69 67 70 142 143 CONECT 70 69 144 CONECT 71 1 CONECT 72 1 CONECT 73 1 CONECT 74 5 CONECT 75 6 CONECT 76 6 CONECT 77 8 CONECT 78 8 CONECT 79 9 CONECT 80 10 CONECT 81 10 CONECT 82 10 CONECT 83 16 CONECT 84 17 CONECT 85 17 CONECT 86 18 CONECT 87 20 CONECT 88 20 CONECT 89 20 CONECT 90 21 CONECT 91 21 CONECT 92 22 CONECT 93 22 CONECT 94 23 CONECT 95 25 CONECT 96 27 CONECT 97 30 CONECT 98 31 CONECT 99 32 CONECT 100 33 CONECT 101 34 CONECT 102 35 CONECT 103 37 CONECT 104 39 CONECT 105 40 CONECT 106 40 CONECT 107 41 CONECT 108 42 CONECT 109 43 CONECT 110 44 CONECT 111 45 CONECT 112 46 CONECT 113 48 CONECT 114 50 CONECT 115 50 CONECT 116 51 CONECT 117 52 CONECT 118 53 CONECT 119 54 CONECT 120 55 CONECT 121 56 CONECT 122 58 CONECT 123 58 CONECT 124 58 CONECT 125 59 CONECT 126 59 CONECT 127 59 CONECT 128 60 CONECT 129 61 CONECT 130 61 CONECT 131 62 CONECT 132 62 CONECT 133 64 CONECT 134 64 CONECT 135 64 CONECT 136 65 CONECT 137 66 CONECT 138 66 CONECT 139 68 CONECT 140 68 CONECT 141 68 CONECT 142 69 CONECT 143 69 CONECT 144 70 MASTER 0 0 0 0 0 0 0 0 144 0 304 0 END SMILES for NP0040163 (pachanoside C1)[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@@]5([H])C([H])([H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]55C(=O)O[C@@]43[C@@]([H])(C([H])([H])[H])C5([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0040163 (pachanoside C1)InChI=1S/C49H74O21/c1-20-14-48-16-29(64-21(2)52)45(5,19-51)15-23(48)22-8-9-27-46(6)12-11-28(44(3,4)26(46)10-13-47(27,7)49(20,22)70-43(48)62)66-42-38(34(58)33(57)36(67-42)39(60)61)69-41-37(32(56)31(55)25(17-50)65-41)68-40-35(59)30(54)24(53)18-63-40/h8,20,23-38,40-42,50-51,53-59H,9-19H2,1-7H3,(H,60,61)/t20-,23+,24+,25+,26-,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,45-,46-,47+,48+,49+/m0/s1 3D Structure for NP0040163 (pachanoside C1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C49H74O21 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 999.1100 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 998.47226 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(1S,2R,5R,7S,10S,11R,15R,17S,18S,20R,23S)-18-(acetyloxy)-17-(hydroxymethyl)-2,6,6,10,17,23-hexamethyl-21-oxo-22-oxahexacyclo[18.2.2.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tetracos-13-en-7-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,5R,6R)-6-{[(1S,2R,5R,7S,10S,11R,15R,17S,18S,20R,23S)-18-(acetyloxy)-17-(hydroxymethyl)-2,6,6,10,17,23-hexamethyl-21-oxo-22-oxahexacyclo[18.2.2.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tetracos-13-en-7-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@@]5([H])C([H])([H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]55C(=O)O[C@@]43[C@@]([H])(C([H])([H])[H])C5([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C49H74O21/c1-20-14-48-16-29(64-21(2)52)45(5,19-51)15-23(48)22-8-9-27-46(6)12-11-28(44(3,4)26(46)10-13-47(27,7)49(20,22)70-43(48)62)66-42-38(34(58)33(57)36(67-42)39(60)61)69-41-37(32(56)31(55)25(17-50)65-41)68-40-35(59)30(54)24(53)18-63-40/h8,20,23-38,40-42,50-51,53-59H,9-19H2,1-7H3,(H,60,61)/t20-,23+,24+,25+,26-,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,45-,46-,47+,48+,49+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MZBLFHISCBWKFY-TUZNIJKVSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
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