Showing NP-Card for acanthopanaxoside A (NP0032488)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 23:16:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:01:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0032488 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | acanthopanaxoside A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Acanthopanaxoside A belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. acanthopanaxoside A is found in Acanthopanax senticosus. It was first documented in 2017 (PMID: 28274455). Based on a literature review very few articles have been published on Acanthopanaxoside A. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0032488 (acanthopanaxoside A)
Mrv1652306202101163D
181190 0 0 0 0 999 V2000
7.4862 -3.9356 -4.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4457 -3.1421 -4.7491 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7417 -3.2189 -6.0810 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0769 -1.8816 -6.4062 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9792 -1.4850 -5.3614 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6543 -2.1310 -5.8298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3311 -2.2499 -7.0066 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8671 -2.4985 -4.7869 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7466 -3.3320 -5.1070 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3194 -3.0174 -4.1970 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4999 -3.8036 -4.4250 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5956 -3.3336 -3.4568 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0425 -2.0335 -3.8626 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1091 -1.5545 -3.0272 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2708 -2.3521 -3.2317 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5246 -1.7606 -2.8284 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3680 -1.4787 -4.0867 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7346 -2.7067 -4.7501 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7808 -3.3760 -4.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0625 -4.6251 -4.9721 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4023 -3.0201 -3.2042 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3811 -0.5106 -1.9331 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8226 -0.9734 -0.6832 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2194 -0.1994 0.4528 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4695 1.0109 0.5437 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0713 0.8127 0.7837 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4236 2.1907 0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8324 0.0606 2.0996 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4511 -0.2365 2.3281 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5939 -1.2689 2.0653 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5017 -1.9007 3.3575 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0687 -1.0533 1.7288 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7061 -0.4274 2.8635 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4693 0.5371 -2.5949 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2584 1.3892 -3.4429 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3521 -0.0956 -3.4359 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1567 0.6931 -3.3141 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1922 -5.2933 -4.2143 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3139 -6.1359 -4.5032 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0249 -5.7195 -5.1063 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3621 -7.0702 -4.8036 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1786 -4.8006 -4.9146 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2104 -5.1930 -5.8295 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8050 0.0457 -5.4286 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9187 0.5905 -4.3107 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4323 0.2820 -2.8733 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7798 1.0375 -2.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7380 -1.2214 -2.7537 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4252 -1.9231 -1.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7797 -1.3773 -0.4097 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7367 0.1645 -0.3563 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0077 0.7525 0.9373 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5565 0.2357 1.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7986 0.2786 2.2066 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0132 1.3427 3.2894 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8347 2.2997 3.4622 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6479 1.6097 3.8639 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6197 1.1874 5.2300 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1093 -0.1533 5.2963 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1225 -0.6580 6.6312 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3134 -0.7622 7.1219 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0643 -1.6365 6.2552 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9853 0.6157 7.1043 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3680 0.4235 7.4551 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8493 1.2990 5.7269 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1640 2.7048 5.7503 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4876 3.0482 6.1647 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4660 2.3492 5.3837 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8025 2.6648 5.8153 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8015 1.7114 5.1479 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1143 2.1256 3.8204 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0843 4.1406 5.5042 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4116 4.5321 5.8667 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0907 4.9956 6.2910 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2600 6.3857 5.9637 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6498 4.5775 5.9927 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7764 5.3098 6.8714 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5648 3.0997 2.1404 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0820 3.5193 2.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3821 4.4217 2.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0673 2.3161 0.8610 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4759 2.8378 -0.4650 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2590 2.3045 -1.6638 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3257 0.7549 -1.7601 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9141 0.2497 -2.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3765 -1.9786 -3.9290 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9077 -2.1203 -3.7715 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8609 -4.6673 -5.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9898 -3.8752 -3.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9858 -4.0124 -6.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4538 -3.4701 -6.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8597 -1.1108 -6.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6690 -1.9233 -7.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3939 -3.1462 -6.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8474 -3.6208 -5.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1985 -3.2674 -2.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4426 -4.0271 -3.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7754 -1.6160 -1.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0133 -2.5459 -2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7926 -0.9112 -4.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2702 -0.9002 -3.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3135 -4.3711 -6.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9146 -5.1451 -4.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1930 -5.2862 -4.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3823 -0.0985 -1.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2749 0.0840 0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6353 0.2499 -0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7123 2.7513 -0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3361 2.1118 0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7502 2.7815 1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1720 0.6496 2.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0109 0.6071 2.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1308 -1.9513 1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5453 -1.8884 3.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5587 -2.0248 1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4317 -0.9999 3.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0338 1.1976 -1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6592 2.1052 -3.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6172 -0.0591 -4.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4497 0.1501 -3.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9218 -5.4790 -3.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6692 -5.8981 -5.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3311 -5.7317 -6.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4707 -7.5664 -4.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5951 -4.9353 -3.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2914 -6.1625 -5.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7790 0.5471 -5.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3588 0.3291 -6.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9213 0.1738 -4.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8207 1.6746 -4.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6888 2.0983 -2.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5714 0.6565 -3.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1651 0.9646 -1.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6334 -2.9918 -1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7793 -1.8150 -0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3319 -1.7625 0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7814 0.4734 -0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1682 0.8300 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2163 0.2459 2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4411 -0.8030 0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7994 -0.0766 1.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3034 -0.5943 2.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9114 1.9226 3.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2418 0.8350 4.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0796 3.0201 4.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2573 1.8431 5.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5804 -1.6514 6.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7376 -0.0186 7.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3594 -1.1961 8.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6293 -1.6081 5.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5493 1.2609 7.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6485 -0.3799 6.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5132 0.8168 4.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5919 2.8058 7.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8689 2.4739 6.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7406 1.6908 5.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3887 0.6980 5.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5130 1.3474 3.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9557 4.3576 4.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9935 4.1408 5.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2918 4.9238 7.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2264 6.5358 6.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3755 4.8679 4.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0410 6.2446 6.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5744 2.6559 1.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1125 4.1997 1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2230 4.0451 2.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0715 5.0232 3.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2448 5.0423 1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4546 4.2251 2.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1444 2.5437 0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4154 2.5896 -0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5357 3.9316 -0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2635 2.7282 -1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8319 2.7263 -2.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9097 -0.8141 -2.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1567 0.3948 -1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5364 0.7996 -3.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0041 -3.0139 -3.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1600 -2.4127 -2.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4088 -1.1670 -3.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
22 23 1 0 0 0 0
34 35 1 0 0 0 0
36 37 1 0 0 0 0
48 86 1 0 0 0 0
46 45 1 0 0 0 0
45 44 1 0 0 0 0
44 5 1 0 0 0 0
86 5 1 0 0 0 0
17 18 1 0 0 0 0
12 13 1 0 0 0 0
9 42 1 0 0 0 0
42 40 1 0 0 0 0
40 38 1 0 0 0 0
86 87 1 0 0 0 0
5 4 1 0 0 0 0
4 3 1 0 0 0 0
3 2 1 0 0 0 0
2 87 1 0 0 0 0
38 11 1 0 0 0 0
2 1 2 3 0 0 0
11 10 1 0 0 0 0
86179 1 6 0 0 0
10 9 1 0 0 0 0
5 6 1 6 0 0 0
30 32 1 0 0 0 0
84 85 1 6 0 0 0
32 24 1 0 0 0 0
52 53 1 1 0 0 0
24 25 1 0 0 0 0
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25 26 1 0 0 0 0
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84 46 1 0 0 0 0
28 29 1 0 0 0 0
48 49 2 0 0 0 0
18 19 1 0 0 0 0
49 50 1 0 0 0 0
19 21 2 0 0 0 0
48 46 1 0 0 0 0
19 20 1 0 0 0 0
11 12 1 0 0 0 0
9 8 1 0 0 0 0
14 13 1 0 0 0 0
16 17 1 0 0 0 0
26 27 1 0 0 0 0
32 33 1 0 0 0 0
58 57 1 0 0 0 0
69 70 1 0 0 0 0
67 66 1 0 0 0 0
9 94 1 6 0 0 0
38121 1 1 0 0 0
39122 1 0 0 0 0
40123 1 6 0 0 0
41124 1 0 0 0 0
42125 1 1 0 0 0
43126 1 0 0 0 0
12 96 1 0 0 0 0
12 97 1 0 0 0 0
11 95 1 6 0 0 0
14 98 1 1 0 0 0
22105 1 1 0 0 0
34117 1 1 0 0 0
35118 1 0 0 0 0
36119 1 6 0 0 0
37120 1 0 0 0 0
17100 1 0 0 0 0
17101 1 0 0 0 0
16 99 1 1 0 0 0
33116 1 0 0 0 0
24106 1 6 0 0 0
27108 1 0 0 0 0
27109 1 0 0 0 0
27110 1 0 0 0 0
26107 1 6 0 0 0
32115 1 6 0 0 0
30113 1 6 0 0 0
55143 1 0 0 0 0
55144 1 0 0 0 0
56145 1 1 0 0 0
54141 1 0 0 0 0
54142 1 0 0 0 0
82172 1 0 0 0 0
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83174 1 0 0 0 0
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49134 1 0 0 0 0
50135 1 0 0 0 0
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31114 1 0 0 0 0
28111 1 1 0 0 0
29112 1 0 0 0 0
20102 1 0 0 0 0
20103 1 0 0 0 0
20104 1 0 0 0 0
M END
3D MOL for NP0032488 (acanthopanaxoside A)
RDKit 3D
181190 0 0 0 0 0 0 0 0999 V2000
7.4862 -3.9356 -4.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4457 -3.1421 -4.7491 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7417 -3.2189 -6.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0769 -1.8816 -6.4062 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9792 -1.4850 -5.3614 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6543 -2.1310 -5.8298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3311 -2.2499 -7.0066 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8671 -2.4985 -4.7869 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7466 -3.3320 -5.1070 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3194 -3.0174 -4.1970 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4999 -3.8036 -4.4250 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5956 -3.3336 -3.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0425 -2.0335 -3.8626 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1091 -1.5545 -3.0272 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2708 -2.3521 -3.2317 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5246 -1.7606 -2.8284 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3680 -1.4787 -4.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7346 -2.7067 -4.7501 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7808 -3.3760 -4.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0625 -4.6251 -4.9721 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.0796 3.0201 4.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2573 1.8431 5.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5357 3.9316 -0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2635 2.7282 -1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.4088 -1.1670 -3.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
22 23 1 0
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12 13 1 0
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42 40 1 0
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38 11 1 0
2 1 2 3
11 10 1 0
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10 9 1 0
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30 32 1 0
84 85 1 6
32 24 1 0
52 53 1 1
24 25 1 0
78 79 1 6
25 26 1 0
78 80 1 0
24 23 1 0
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51137 1 1
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6 8 1 0
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31114 1 0
28111 1 1
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20102 1 0
20103 1 0
20104 1 0
M END
3D SDF for NP0032488 (acanthopanaxoside A)
Mrv1652306202101163D
181190 0 0 0 0 999 V2000
7.4862 -3.9356 -4.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4457 -3.1421 -4.7491 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7417 -3.2189 -6.0810 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0769 -1.8816 -6.4062 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9792 -1.4850 -5.3614 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6543 -2.1310 -5.8298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3311 -2.2499 -7.0066 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8671 -2.4985 -4.7869 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7466 -3.3320 -5.1070 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3194 -3.0174 -4.1970 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4999 -3.8036 -4.4250 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5956 -3.3336 -3.4568 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0425 -2.0335 -3.8626 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1091 -1.5545 -3.0272 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2708 -2.3521 -3.2317 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5246 -1.7606 -2.8284 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3680 -1.4787 -4.0867 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7346 -2.7067 -4.7501 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7808 -3.3760 -4.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0625 -4.6251 -4.9721 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2194 -0.1994 0.4528 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.4236 2.1907 0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.0687 -1.0533 1.7288 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.0249 -5.7195 -5.1063 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3621 -7.0702 -4.8036 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1786 -4.8006 -4.9146 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2104 -5.1930 -5.8295 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8050 0.0457 -5.4286 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9187 0.5905 -4.3107 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4323 0.2820 -2.8733 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7798 1.0375 -2.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7380 -1.2214 -2.7537 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4252 -1.9231 -1.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7797 -1.3773 -0.4097 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7367 0.1645 -0.3563 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0077 0.7525 0.9373 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5565 0.2357 1.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7986 0.2786 2.2066 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0132 1.3427 3.2894 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8347 2.2997 3.4622 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6479 1.6097 3.8639 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6197 1.1874 5.2300 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1093 -0.1533 5.2963 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1225 -0.6580 6.6312 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3134 -0.7622 7.1219 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0643 -1.6365 6.2552 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9853 0.6157 7.1043 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3680 0.4235 7.4551 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8493 1.2990 5.7269 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1640 2.7048 5.7503 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4876 3.0482 6.1647 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4660 2.3492 5.3837 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8025 2.6648 5.8153 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8015 1.7114 5.1479 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1143 2.1256 3.8204 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0843 4.1406 5.5042 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4116 4.5321 5.8667 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0907 4.9956 6.2910 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2600 6.3857 5.9637 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6498 4.5775 5.9927 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7764 5.3098 6.8714 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5648 3.0997 2.1404 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0820 3.5193 2.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3821 4.4217 2.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0673 2.3161 0.8610 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4759 2.8378 -0.4650 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2590 2.3045 -1.6638 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3257 0.7549 -1.7601 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9141 0.2497 -2.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3765 -1.9786 -3.9290 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9077 -2.1203 -3.7715 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8609 -4.6673 -5.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9898 -3.8752 -3.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9858 -4.0124 -6.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4538 -3.4701 -6.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8597 -1.1108 -6.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6690 -1.9233 -7.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3939 -3.1462 -6.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8474 -3.6208 -5.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1985 -3.2674 -2.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4426 -4.0271 -3.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7754 -1.6160 -1.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0133 -2.5459 -2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7926 -0.9112 -4.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2702 -0.9002 -3.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3135 -4.3711 -6.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9146 -5.1451 -4.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1930 -5.2862 -4.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3823 -0.0985 -1.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2749 0.0840 0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6353 0.2499 -0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7123 2.7513 -0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3361 2.1118 0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7502 2.7815 1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1720 0.6496 2.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0109 0.6071 2.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1308 -1.9513 1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5453 -1.8884 3.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5587 -2.0248 1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4317 -0.9999 3.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0338 1.1976 -1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6592 2.1052 -3.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6172 -0.0591 -4.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4497 0.1501 -3.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9218 -5.4790 -3.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6692 -5.8981 -5.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3311 -5.7317 -6.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4707 -7.5664 -4.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5951 -4.9353 -3.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2914 -6.1625 -5.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7790 0.5471 -5.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3588 0.3291 -6.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9213 0.1738 -4.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8207 1.6746 -4.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6888 2.0983 -2.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5714 0.6565 -3.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1651 0.9646 -1.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6334 -2.9918 -1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7793 -1.8150 -0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3319 -1.7625 0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7814 0.4734 -0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1682 0.8300 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2163 0.2459 2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4411 -0.8030 0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7994 -0.0766 1.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3034 -0.5943 2.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9114 1.9226 3.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2418 0.8350 4.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0796 3.0201 4.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2573 1.8431 5.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5804 -1.6514 6.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7376 -0.0186 7.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3594 -1.1961 8.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6293 -1.6081 5.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5493 1.2609 7.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6485 -0.3799 6.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5132 0.8168 4.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5919 2.8058 7.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8689 2.4739 6.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7406 1.6908 5.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3887 0.6980 5.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5130 1.3474 3.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9557 4.3576 4.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9935 4.1408 5.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2918 4.9238 7.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2264 6.5358 6.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3755 4.8679 4.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0410 6.2446 6.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5744 2.6559 1.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1125 4.1997 1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2230 4.0451 2.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0715 5.0232 3.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2448 5.0423 1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4546 4.2251 2.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1444 2.5437 0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4154 2.5896 -0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5357 3.9316 -0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2635 2.7282 -1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8319 2.7263 -2.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9097 -0.8141 -2.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1567 0.3948 -1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5364 0.7996 -3.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0041 -3.0139 -3.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1600 -2.4127 -2.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4088 -1.1670 -3.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
22 23 1 0 0 0 0
34 35 1 0 0 0 0
36 37 1 0 0 0 0
48 86 1 0 0 0 0
46 45 1 0 0 0 0
45 44 1 0 0 0 0
44 5 1 0 0 0 0
86 5 1 0 0 0 0
17 18 1 0 0 0 0
12 13 1 0 0 0 0
9 42 1 0 0 0 0
42 40 1 0 0 0 0
40 38 1 0 0 0 0
86 87 1 0 0 0 0
5 4 1 0 0 0 0
4 3 1 0 0 0 0
3 2 1 0 0 0 0
2 87 1 0 0 0 0
38 11 1 0 0 0 0
2 1 2 3 0 0 0
11 10 1 0 0 0 0
86179 1 6 0 0 0
10 9 1 0 0 0 0
5 6 1 6 0 0 0
30 32 1 0 0 0 0
84 85 1 6 0 0 0
32 24 1 0 0 0 0
52 53 1 1 0 0 0
24 25 1 0 0 0 0
78 79 1 6 0 0 0
25 26 1 0 0 0 0
78 80 1 0 0 0 0
24 23 1 0 0 0 0
81171 1 6 0 0 0
46 47 1 1 0 0 0
51137 1 1 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
6 8 1 0 0 0 0
6 7 2 0 0 0 0
38 39 1 0 0 0 0
40 41 1 0 0 0 0
42 43 1 0 0 0 0
55 54 1 0 0 0 0
56 78 1 0 0 0 0
78 81 1 0 0 0 0
52 54 1 0 0 0 0
52 81 1 0 0 0 0
58 65 1 0 0 0 0
65 63 1 0 0 0 0
63 61 1 0 0 0 0
61 60 1 0 0 0 0
60 59 1 0 0 0 0
59 58 1 0 0 0 0
61 62 1 0 0 0 0
63 64 1 0 0 0 0
65 66 1 0 0 0 0
14 36 1 0 0 0 0
36 34 1 0 0 0 0
34 22 1 0 0 0 0
52 51 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
51 84 1 0 0 0 0
22 16 1 0 0 0 0
16 15 1 0 0 0 0
67 76 1 0 0 0 0
76 74 1 0 0 0 0
74 72 1 0 0 0 0
72 69 1 0 0 0 0
69 68 1 0 0 0 0
68 67 1 0 0 0 0
72 73 1 0 0 0 0
74 75 1 0 0 0 0
76 77 1 0 0 0 0
15 14 1 0 0 0 0
70 71 1 0 0 0 0
30 31 1 0 0 0 0
51 50 1 0 0 0 0
30 28 1 0 0 0 0
26 28 1 0 0 0 0
84 46 1 0 0 0 0
28 29 1 0 0 0 0
48 49 2 0 0 0 0
18 19 1 0 0 0 0
49 50 1 0 0 0 0
19 21 2 0 0 0 0
48 46 1 0 0 0 0
19 20 1 0 0 0 0
11 12 1 0 0 0 0
9 8 1 0 0 0 0
14 13 1 0 0 0 0
16 17 1 0 0 0 0
26 27 1 0 0 0 0
32 33 1 0 0 0 0
58 57 1 0 0 0 0
69 70 1 0 0 0 0
67 66 1 0 0 0 0
9 94 1 6 0 0 0
38121 1 1 0 0 0
39122 1 0 0 0 0
40123 1 6 0 0 0
41124 1 0 0 0 0
42125 1 1 0 0 0
43126 1 0 0 0 0
12 96 1 0 0 0 0
12 97 1 0 0 0 0
11 95 1 6 0 0 0
14 98 1 1 0 0 0
22105 1 1 0 0 0
34117 1 1 0 0 0
35118 1 0 0 0 0
36119 1 6 0 0 0
37120 1 0 0 0 0
17100 1 0 0 0 0
17101 1 0 0 0 0
16 99 1 1 0 0 0
33116 1 0 0 0 0
24106 1 6 0 0 0
27108 1 0 0 0 0
27109 1 0 0 0 0
27110 1 0 0 0 0
26107 1 6 0 0 0
32115 1 6 0 0 0
30113 1 6 0 0 0
55143 1 0 0 0 0
55144 1 0 0 0 0
56145 1 1 0 0 0
54141 1 0 0 0 0
54142 1 0 0 0 0
82172 1 0 0 0 0
82173 1 0 0 0 0
83174 1 0 0 0 0
83175 1 0 0 0 0
49134 1 0 0 0 0
50135 1 0 0 0 0
50136 1 0 0 0 0
45129 1 0 0 0 0
45130 1 0 0 0 0
44127 1 0 0 0 0
44128 1 0 0 0 0
4 92 1 0 0 0 0
4 93 1 0 0 0 0
3 90 1 0 0 0 0
3 91 1 0 0 0 0
87180 1 0 0 0 0
87181 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
85176 1 0 0 0 0
85177 1 0 0 0 0
85178 1 0 0 0 0
53138 1 0 0 0 0
53139 1 0 0 0 0
53140 1 0 0 0 0
79165 1 0 0 0 0
79166 1 0 0 0 0
79167 1 0 0 0 0
80168 1 0 0 0 0
80169 1 0 0 0 0
80170 1 0 0 0 0
47131 1 0 0 0 0
47132 1 0 0 0 0
47133 1 0 0 0 0
58146 1 1 0 0 0
61149 1 1 0 0 0
62150 1 0 0 0 0
63151 1 1 0 0 0
64152 1 0 0 0 0
65153 1 6 0 0 0
60147 1 0 0 0 0
60148 1 0 0 0 0
67154 1 1 0 0 0
72159 1 6 0 0 0
73160 1 0 0 0 0
74161 1 1 0 0 0
75162 1 0 0 0 0
76163 1 6 0 0 0
77164 1 0 0 0 0
70156 1 0 0 0 0
70157 1 0 0 0 0
69155 1 1 0 0 0
71158 1 0 0 0 0
31114 1 0 0 0 0
28111 1 1 0 0 0
29112 1 0 0 0 0
20102 1 0 0 0 0
20103 1 0 0 0 0
20104 1 0 0 0 0
M END
> <DATABASE_ID>
NP0032488
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])=C6[C@]7([H])C([H])([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@]7(C(=O)O[C@]7([H])O[C@]([H])(C([H])([H])O[C@]8([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[C@]9([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]9([H])O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C([H])([H])C([H])([H])[C@@]6(C([H])([H])[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4([H])C3(C([H])([H])[H])C([H])([H])[H])OC([H])([H])[C@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C60H94O27/c1-24-11-16-60(55(76)87-53-46(74)42(70)39(67)31(82-53)22-79-50-47(75)43(71)48(32(83-50)23-77-26(3)62)85-51-44(72)40(68)36(64)25(2)80-51)18-17-58(7)27(28(60)19-24)9-10-34-57(6)14-13-35(56(4,5)33(57)12-15-59(34,58)8)84-54-49(37(65)29(63)21-78-54)86-52-45(73)41(69)38(66)30(20-61)81-52/h9,25,28-54,61,63-75H,1,10-23H2,2-8H3/t25-,28-,29-,30+,31+,32+,33-,34+,35-,36-,37-,38+,39+,40+,41-,42-,43+,44+,45+,46+,47+,48+,49+,50+,51-,52-,53-,54-,57-,58+,59+,60-/m0/s1
> <INCHI_KEY>
DMCAIQPOZBXYTA-ASYKHRJRSA-N
> <FORMULA>
C60H94O27
> <MOLECULAR_WEIGHT>
1247.385
> <EXACT_MASS>
1246.598247767
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
181
> <JCHEM_AVERAGE_POLARIZABILITY>
128.86767020374774
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-6-[(acetyloxy)methyl]-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
> <ALOGPS_LOGP>
0.72
> <JCHEM_LOGP>
-1.2858998546666651
> <ALOGPS_LOGS>
-3.00
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.081961666201044
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.671953230377026
> <JCHEM_PKA_STRONGEST_BASIC>
-3.678622842883347
> <JCHEM_POLAR_SURFACE_AREA>
418.89000000000016
> <JCHEM_REFRACTIVITY>
292.6566
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.25e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-6-[(acetyloxy)methyl]-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0032488 (acanthopanaxoside A)
RDKit 3D
181190 0 0 0 0 0 0 0 0999 V2000
7.4862 -3.9356 -4.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4457 -3.1421 -4.7491 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7417 -3.2189 -6.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0769 -1.8816 -6.4062 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9792 -1.4850 -5.3614 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6543 -2.1310 -5.8298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3311 -2.2499 -7.0066 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8671 -2.4985 -4.7869 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7466 -3.3320 -5.1070 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3194 -3.0174 -4.1970 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4999 -3.8036 -4.4250 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5956 -3.3336 -3.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0425 -2.0335 -3.8626 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1091 -1.5545 -3.0272 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2708 -2.3521 -3.2317 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5246 -1.7606 -2.8284 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3680 -1.4787 -4.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7346 -2.7067 -4.7501 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7808 -3.3760 -4.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0625 -4.6251 -4.9721 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4023 -3.0201 -3.2042 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3811 -0.5106 -1.9331 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8226 -0.9734 -0.6832 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2194 -0.1994 0.4528 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4695 1.0109 0.5437 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0713 0.8127 0.7837 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4236 2.1907 0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8324 0.0606 2.0996 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4511 -0.2365 2.3281 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5939 -1.2689 2.0653 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5017 -1.9007 3.3575 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0687 -1.0533 1.7288 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7061 -0.4274 2.8635 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4693 0.5371 -2.5949 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2584 1.3892 -3.4429 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3521 -0.0956 -3.4359 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1567 0.6931 -3.3141 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1922 -5.2933 -4.2143 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3139 -6.1359 -4.5032 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0249 -5.7195 -5.1063 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3621 -7.0702 -4.8036 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1786 -4.8006 -4.9146 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2104 -5.1930 -5.8295 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8050 0.0457 -5.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9187 0.5905 -4.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4323 0.2820 -2.8733 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7798 1.0375 -2.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7380 -1.2214 -2.7537 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4252 -1.9231 -1.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7797 -1.3773 -0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7367 0.1645 -0.3563 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0077 0.7525 0.9373 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5565 0.2357 1.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7986 0.2786 2.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0132 1.3427 3.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0032488 (acanthopanaxoside A)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 7.486 -3.936 -4.451 0.00 0.00 C+0 HETATM 2 C UNK 0 6.446 -3.142 -4.749 0.00 0.00 C+0 HETATM 3 C UNK 0 5.742 -3.219 -6.081 0.00 0.00 C+0 HETATM 4 C UNK 0 5.077 -1.882 -6.406 0.00 0.00 C+0 HETATM 5 C UNK 0 3.979 -1.485 -5.361 0.00 0.00 C+0 HETATM 6 C UNK 0 2.654 -2.131 -5.830 0.00 0.00 C+0 HETATM 7 O UNK 0 2.331 -2.250 -7.007 0.00 0.00 O+0 HETATM 8 O UNK 0 1.867 -2.498 -4.787 0.00 0.00 O+0 HETATM 9 C UNK 0 0.747 -3.332 -5.107 0.00 0.00 C+0 HETATM 10 O UNK 0 -0.319 -3.017 -4.197 0.00 0.00 O+0 HETATM 11 C UNK 0 -1.500 -3.804 -4.425 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.596 -3.334 -3.457 0.00 0.00 C+0 HETATM 13 O UNK 0 -3.042 -2.034 -3.863 0.00 0.00 O+0 HETATM 14 C UNK 0 -4.109 -1.555 -3.027 0.00 0.00 C+0 HETATM 15 O UNK 0 -5.271 -2.352 -3.232 0.00 0.00 O+0 HETATM 16 C UNK 0 -6.525 -1.761 -2.828 0.00 0.00 C+0 HETATM 17 C UNK 0 -7.368 -1.479 -4.087 0.00 0.00 C+0 HETATM 18 O UNK 0 -7.735 -2.707 -4.750 0.00 0.00 O+0 HETATM 19 C UNK 0 -8.781 -3.376 -4.196 0.00 0.00 C+0 HETATM 20 C UNK 0 -9.063 -4.625 -4.972 0.00 0.00 C+0 HETATM 21 O UNK 0 -9.402 -3.020 -3.204 0.00 0.00 O+0 HETATM 22 C UNK 0 -6.381 -0.511 -1.933 0.00 0.00 C+0 HETATM 23 O UNK 0 -5.823 -0.973 -0.683 0.00 0.00 O+0 HETATM 24 C UNK 0 -6.219 -0.199 0.453 0.00 0.00 C+0 HETATM 25 O UNK 0 -5.470 1.011 0.544 0.00 0.00 O+0 HETATM 26 C UNK 0 -4.071 0.813 0.784 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.424 2.191 0.783 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.832 0.061 2.100 0.00 0.00 C+0 HETATM 29 O UNK 0 -2.451 -0.237 2.328 0.00 0.00 O+0 HETATM 30 C UNK 0 -4.594 -1.269 2.065 0.00 0.00 C+0 HETATM 31 O UNK 0 -4.502 -1.901 3.357 0.00 0.00 O+0 HETATM 32 C UNK 0 -6.069 -1.053 1.729 0.00 0.00 C+0 HETATM 33 O UNK 0 -6.706 -0.427 2.864 0.00 0.00 O+0 HETATM 34 C UNK 0 -5.469 0.537 -2.595 0.00 0.00 C+0 HETATM 35 O UNK 0 -6.258 1.389 -3.443 0.00 0.00 O+0 HETATM 36 C UNK 0 -4.352 -0.096 -3.436 0.00 0.00 C+0 HETATM 37 O UNK 0 -3.157 0.693 -3.314 0.00 0.00 O+0 HETATM 38 C UNK 0 -1.192 -5.293 -4.214 0.00 0.00 C+0 HETATM 39 O UNK 0 -2.314 -6.136 -4.503 0.00 0.00 O+0 HETATM 40 C UNK 0 -0.025 -5.720 -5.106 0.00 0.00 C+0 HETATM 41 O UNK 0 0.362 -7.070 -4.804 0.00 0.00 O+0 HETATM 42 C UNK 0 1.179 -4.801 -4.915 0.00 0.00 C+0 HETATM 43 O UNK 0 2.210 -5.193 -5.830 0.00 0.00 O+0 HETATM 44 C UNK 0 3.805 0.046 -5.429 0.00 0.00 C+0 HETATM 45 C UNK 0 2.919 0.591 -4.311 0.00 0.00 C+0 HETATM 46 C UNK 0 3.432 0.282 -2.873 0.00 0.00 C+0 HETATM 47 C UNK 0 4.780 1.038 -2.683 0.00 0.00 C+0 HETATM 48 C UNK 0 3.738 -1.221 -2.754 0.00 0.00 C+0 HETATM 49 C UNK 0 3.425 -1.923 -1.646 0.00 0.00 C+0 HETATM 50 C UNK 0 2.780 -1.377 -0.410 0.00 0.00 C+0 HETATM 51 C UNK 0 2.737 0.165 -0.356 0.00 0.00 C+0 HETATM 52 C UNK 0 2.008 0.753 0.937 0.00 0.00 C+0 HETATM 53 C UNK 0 0.557 0.236 1.078 0.00 0.00 C+0 HETATM 54 C UNK 0 2.799 0.279 2.207 0.00 0.00 C+0 HETATM 55 C UNK 0 3.013 1.343 3.289 0.00 0.00 C+0 HETATM 56 C UNK 0 1.835 2.300 3.462 0.00 0.00 C+0 HETATM 57 O UNK 0 0.648 1.610 3.864 0.00 0.00 O+0 HETATM 58 C UNK 0 0.620 1.187 5.230 0.00 0.00 C+0 HETATM 59 O UNK 0 1.109 -0.153 5.296 0.00 0.00 O+0 HETATM 60 C UNK 0 1.123 -0.658 6.631 0.00 0.00 C+0 HETATM 61 C UNK 0 -0.313 -0.762 7.122 0.00 0.00 C+0 HETATM 62 O UNK 0 -1.064 -1.637 6.255 0.00 0.00 O+0 HETATM 63 C UNK 0 -0.985 0.616 7.104 0.00 0.00 C+0 HETATM 64 O UNK 0 -2.368 0.424 7.455 0.00 0.00 O+0 HETATM 65 C UNK 0 -0.849 1.299 5.727 0.00 0.00 C+0 HETATM 66 O UNK 0 -1.164 2.705 5.750 0.00 0.00 O+0 HETATM 67 C UNK 0 -2.488 3.048 6.165 0.00 0.00 C+0 HETATM 68 O UNK 0 -3.466 2.349 5.384 0.00 0.00 O+0 HETATM 69 C UNK 0 -4.803 2.665 5.815 0.00 0.00 C+0 HETATM 70 C UNK 0 -5.801 1.711 5.148 0.00 0.00 C+0 HETATM 71 O UNK 0 -6.114 2.126 3.820 0.00 0.00 O+0 HETATM 72 C UNK 0 -5.084 4.141 5.504 0.00 0.00 C+0 HETATM 73 O UNK 0 -6.412 4.532 5.867 0.00 0.00 O+0 HETATM 74 C UNK 0 -4.091 4.996 6.291 0.00 0.00 C+0 HETATM 75 O UNK 0 -4.260 6.386 5.964 0.00 0.00 O+0 HETATM 76 C UNK 0 -2.650 4.577 5.993 0.00 0.00 C+0 HETATM 77 O UNK 0 -1.776 5.310 6.871 0.00 0.00 O+0 HETATM 78 C UNK 0 1.565 3.100 2.140 0.00 0.00 C+0 HETATM 79 C UNK 0 0.082 3.519 2.063 0.00 0.00 C+0 HETATM 80 C UNK 0 2.382 4.422 2.225 0.00 0.00 C+0 HETATM 81 C UNK 0 2.067 2.316 0.861 0.00 0.00 C+0 HETATM 82 C UNK 0 1.476 2.838 -0.465 0.00 0.00 C+0 HETATM 83 C UNK 0 2.259 2.305 -1.664 0.00 0.00 C+0 HETATM 84 C UNK 0 2.326 0.755 -1.760 0.00 0.00 C+0 HETATM 85 C UNK 0 0.914 0.250 -2.184 0.00 0.00 C+0 HETATM 86 C UNK 0 4.377 -1.979 -3.929 0.00 0.00 C+0 HETATM 87 C UNK 0 5.908 -2.120 -3.772 0.00 0.00 C+0 HETATM 88 H UNK 0 7.861 -4.667 -5.161 0.00 0.00 H+0 HETATM 89 H UNK 0 7.990 -3.875 -3.491 0.00 0.00 H+0 HETATM 90 H UNK 0 4.986 -4.012 -6.051 0.00 0.00 H+0 HETATM 91 H UNK 0 6.454 -3.470 -6.876 0.00 0.00 H+0 HETATM 92 H UNK 0 5.860 -1.111 -6.440 0.00 0.00 H+0 HETATM 93 H UNK 0 4.669 -1.923 -7.423 0.00 0.00 H+0 HETATM 94 H UNK 0 0.394 -3.146 -6.129 0.00 0.00 H+0 HETATM 95 H UNK 0 -1.847 -3.621 -5.451 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.199 -3.267 -2.437 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.443 -4.027 -3.477 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.775 -1.616 -1.984 0.00 0.00 H+0 HETATM 99 H UNK 0 -7.013 -2.546 -2.240 0.00 0.00 H+0 HETATM 100 H UNK 0 -6.793 -0.911 -4.824 0.00 0.00 H+0 HETATM 101 H UNK 0 -8.270 -0.900 -3.855 0.00 0.00 H+0 HETATM 102 H UNK 0 -9.313 -4.371 -6.005 0.00 0.00 H+0 HETATM 103 H UNK 0 -9.915 -5.145 -4.525 0.00 0.00 H+0 HETATM 104 H UNK 0 -8.193 -5.286 -4.938 0.00 0.00 H+0 HETATM 105 H UNK 0 -7.382 -0.099 -1.755 0.00 0.00 H+0 HETATM 106 H UNK 0 -7.275 0.084 0.366 0.00 0.00 H+0 HETATM 107 H UNK 0 -3.635 0.250 -0.051 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.712 2.751 -0.113 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.336 2.112 0.797 0.00 0.00 H+0 HETATM 110 H UNK 0 -3.750 2.781 1.646 0.00 0.00 H+0 HETATM 111 H UNK 0 -4.172 0.650 2.955 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.011 0.607 2.552 0.00 0.00 H+0 HETATM 113 H UNK 0 -4.131 -1.951 1.342 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.545 -1.888 3.568 0.00 0.00 H+0 HETATM 115 H UNK 0 -6.559 -2.025 1.594 0.00 0.00 H+0 HETATM 116 H UNK 0 -6.432 -1.000 3.613 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.034 1.198 -1.843 0.00 0.00 H+0 HETATM 118 H UNK 0 -5.659 2.105 -3.732 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.617 -0.059 -4.500 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.450 0.150 -3.721 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.922 -5.479 -3.167 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.669 -5.898 -5.379 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.331 -5.732 -6.160 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.471 -7.566 -4.671 0.00 0.00 H+0 HETATM 125 H UNK 0 1.595 -4.935 -3.908 0.00 0.00 H+0 HETATM 126 H UNK 0 2.291 -6.162 -5.725 0.00 0.00 H+0 HETATM 127 H UNK 0 4.779 0.547 -5.395 0.00 0.00 H+0 HETATM 128 H UNK 0 3.359 0.329 -6.391 0.00 0.00 H+0 HETATM 129 H UNK 0 1.921 0.174 -4.475 0.00 0.00 H+0 HETATM 130 H UNK 0 2.821 1.675 -4.446 0.00 0.00 H+0 HETATM 131 H UNK 0 4.689 2.098 -2.937 0.00 0.00 H+0 HETATM 132 H UNK 0 5.571 0.657 -3.330 0.00 0.00 H+0 HETATM 133 H UNK 0 5.165 0.965 -1.662 0.00 0.00 H+0 HETATM 134 H UNK 0 3.633 -2.992 -1.612 0.00 0.00 H+0 HETATM 135 H UNK 0 1.779 -1.815 -0.361 0.00 0.00 H+0 HETATM 136 H UNK 0 3.332 -1.763 0.455 0.00 0.00 H+0 HETATM 137 H UNK 0 3.781 0.473 -0.213 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.168 0.830 0.522 0.00 0.00 H+0 HETATM 139 H UNK 0 0.216 0.246 2.112 0.00 0.00 H+0 HETATM 140 H UNK 0 0.441 -0.803 0.765 0.00 0.00 H+0 HETATM 141 H UNK 0 3.799 -0.077 1.931 0.00 0.00 H+0 HETATM 142 H UNK 0 2.303 -0.594 2.652 0.00 0.00 H+0 HETATM 143 H UNK 0 3.911 1.923 3.042 0.00 0.00 H+0 HETATM 144 H UNK 0 3.242 0.835 4.233 0.00 0.00 H+0 HETATM 145 H UNK 0 2.080 3.020 4.254 0.00 0.00 H+0 HETATM 146 H UNK 0 1.257 1.843 5.838 0.00 0.00 H+0 HETATM 147 H UNK 0 1.580 -1.651 6.590 0.00 0.00 H+0 HETATM 148 H UNK 0 1.738 -0.019 7.274 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.359 -1.196 8.126 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.629 -1.608 5.378 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.549 1.261 7.876 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.648 -0.380 6.969 0.00 0.00 H+0 HETATM 153 H UNK 0 -1.513 0.817 4.999 0.00 0.00 H+0 HETATM 154 H UNK 0 -2.592 2.806 7.228 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.869 2.474 6.895 0.00 0.00 H+0 HETATM 156 H UNK 0 -6.741 1.691 5.710 0.00 0.00 H+0 HETATM 157 H UNK 0 -5.389 0.698 5.111 0.00 0.00 H+0 HETATM 158 H UNK 0 -6.513 1.347 3.370 0.00 0.00 H+0 HETATM 159 H UNK 0 -4.956 4.358 4.436 0.00 0.00 H+0 HETATM 160 H UNK 0 -6.994 4.141 5.184 0.00 0.00 H+0 HETATM 161 H UNK 0 -4.292 4.924 7.367 0.00 0.00 H+0 HETATM 162 H UNK 0 -5.226 6.536 6.003 0.00 0.00 H+0 HETATM 163 H UNK 0 -2.376 4.868 4.971 0.00 0.00 H+0 HETATM 164 H UNK 0 -2.041 6.245 6.760 0.00 0.00 H+0 HETATM 165 H UNK 0 -0.574 2.656 1.951 0.00 0.00 H+0 HETATM 166 H UNK 0 -0.113 4.200 1.228 0.00 0.00 H+0 HETATM 167 H UNK 0 -0.223 4.045 2.976 0.00 0.00 H+0 HETATM 168 H UNK 0 2.071 5.023 3.088 0.00 0.00 H+0 HETATM 169 H UNK 0 2.245 5.042 1.334 0.00 0.00 H+0 HETATM 170 H UNK 0 3.455 4.225 2.332 0.00 0.00 H+0 HETATM 171 H UNK 0 3.144 2.544 0.797 0.00 0.00 H+0 HETATM 172 H UNK 0 0.415 2.590 -0.565 0.00 0.00 H+0 HETATM 173 H UNK 0 1.536 3.932 -0.498 0.00 0.00 H+0 HETATM 174 H UNK 0 3.264 2.728 -1.574 0.00 0.00 H+0 HETATM 175 H UNK 0 1.832 2.726 -2.581 0.00 0.00 H+0 HETATM 176 H UNK 0 0.910 -0.814 -2.439 0.00 0.00 H+0 HETATM 177 H UNK 0 0.157 0.395 -1.420 0.00 0.00 H+0 HETATM 178 H UNK 0 0.536 0.800 -3.053 0.00 0.00 H+0 HETATM 179 H UNK 0 4.004 -3.014 -3.849 0.00 0.00 H+0 HETATM 180 H UNK 0 6.160 -2.413 -2.744 0.00 0.00 H+0 HETATM 181 H UNK 0 6.409 -1.167 -3.967 0.00 0.00 H+0 CONECT 1 2 88 89 CONECT 2 3 87 1 CONECT 3 4 2 90 91 CONECT 4 5 3 92 93 CONECT 5 44 86 4 6 CONECT 6 5 8 7 CONECT 7 6 CONECT 8 6 9 CONECT 9 42 10 8 94 CONECT 10 11 9 CONECT 11 38 10 12 95 CONECT 12 13 11 96 97 CONECT 13 12 14 CONECT 14 36 15 13 98 CONECT 15 16 14 CONECT 16 22 15 17 99 CONECT 17 18 16 100 101 CONECT 18 17 19 CONECT 19 18 21 20 CONECT 20 19 102 103 104 CONECT 21 19 CONECT 22 23 34 16 105 CONECT 23 22 24 CONECT 24 32 25 23 106 CONECT 25 24 26 CONECT 26 25 28 27 107 CONECT 27 26 108 109 110 CONECT 28 30 26 29 111 CONECT 29 28 112 CONECT 30 32 31 28 113 CONECT 31 30 114 CONECT 32 30 24 33 115 CONECT 33 32 116 CONECT 34 35 36 22 117 CONECT 35 34 118 CONECT 36 37 14 34 119 CONECT 37 36 120 CONECT 38 40 11 39 121 CONECT 39 38 122 CONECT 40 42 38 41 123 CONECT 41 40 124 CONECT 42 9 40 43 125 CONECT 43 42 126 CONECT 44 45 5 127 128 CONECT 45 46 44 129 130 CONECT 46 45 47 84 48 CONECT 47 46 131 132 133 CONECT 48 86 49 46 CONECT 49 48 50 134 CONECT 50 51 49 135 136 CONECT 51 137 52 84 50 CONECT 52 53 54 81 51 CONECT 53 52 138 139 140 CONECT 54 55 52 141 142 CONECT 55 56 54 143 144 CONECT 56 55 57 78 145 CONECT 57 56 58 CONECT 58 65 59 57 146 CONECT 59 60 58 CONECT 60 61 59 147 148 CONECT 61 63 60 62 149 CONECT 62 61 150 CONECT 63 65 61 64 151 CONECT 64 63 152 CONECT 65 58 63 66 153 CONECT 66 65 67 CONECT 67 76 68 66 154 CONECT 68 69 67 CONECT 69 72 68 70 155 CONECT 70 71 69 156 157 CONECT 71 70 158 CONECT 72 74 69 73 159 CONECT 73 72 160 CONECT 74 76 72 75 161 CONECT 75 74 162 CONECT 76 67 74 77 163 CONECT 77 76 164 CONECT 78 79 80 56 81 CONECT 79 78 165 166 167 CONECT 80 78 168 169 170 CONECT 81 171 78 52 82 CONECT 82 81 83 172 173 CONECT 83 82 84 174 175 CONECT 84 85 83 51 46 CONECT 85 84 176 177 178 CONECT 86 48 5 87 179 CONECT 87 86 2 180 181 CONECT 88 1 CONECT 89 1 CONECT 90 3 CONECT 91 3 CONECT 92 4 CONECT 93 4 CONECT 94 9 CONECT 95 11 CONECT 96 12 CONECT 97 12 CONECT 98 14 CONECT 99 16 CONECT 100 17 CONECT 101 17 CONECT 102 20 CONECT 103 20 CONECT 104 20 CONECT 105 22 CONECT 106 24 CONECT 107 26 CONECT 108 27 CONECT 109 27 CONECT 110 27 CONECT 111 28 CONECT 112 29 CONECT 113 30 CONECT 114 31 CONECT 115 32 CONECT 116 33 CONECT 117 34 CONECT 118 35 CONECT 119 36 CONECT 120 37 CONECT 121 38 CONECT 122 39 CONECT 123 40 CONECT 124 41 CONECT 125 42 CONECT 126 43 CONECT 127 44 CONECT 128 44 CONECT 129 45 CONECT 130 45 CONECT 131 47 CONECT 132 47 CONECT 133 47 CONECT 134 49 CONECT 135 50 CONECT 136 50 CONECT 137 51 CONECT 138 53 CONECT 139 53 CONECT 140 53 CONECT 141 54 CONECT 142 54 CONECT 143 55 CONECT 144 55 CONECT 145 56 CONECT 146 58 CONECT 147 60 CONECT 148 60 CONECT 149 61 CONECT 150 62 CONECT 151 63 CONECT 152 64 CONECT 153 65 CONECT 154 67 CONECT 155 69 CONECT 156 70 CONECT 157 70 CONECT 158 71 CONECT 159 72 CONECT 160 73 CONECT 161 74 CONECT 162 75 CONECT 163 76 CONECT 164 77 CONECT 165 79 CONECT 166 79 CONECT 167 79 CONECT 168 80 CONECT 169 80 CONECT 170 80 CONECT 171 81 CONECT 172 82 CONECT 173 82 CONECT 174 83 CONECT 175 83 CONECT 176 85 CONECT 177 85 CONECT 178 85 CONECT 179 86 CONECT 180 87 CONECT 181 87 MASTER 0 0 0 0 0 0 0 0 181 0 380 0 END SMILES for NP0032488 (acanthopanaxoside A)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])=C6[C@]7([H])C([H])([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@]7(C(=O)O[C@]7([H])O[C@]([H])(C([H])([H])O[C@]8([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[C@]9([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]9([H])O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C([H])([H])C([H])([H])[C@@]6(C([H])([H])[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4([H])C3(C([H])([H])[H])C([H])([H])[H])OC([H])([H])[C@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0032488 (acanthopanaxoside A)InChI=1S/C60H94O27/c1-24-11-16-60(55(76)87-53-46(74)42(70)39(67)31(82-53)22-79-50-47(75)43(71)48(32(83-50)23-77-26(3)62)85-51-44(72)40(68)36(64)25(2)80-51)18-17-58(7)27(28(60)19-24)9-10-34-57(6)14-13-35(56(4,5)33(57)12-15-59(34,58)8)84-54-49(37(65)29(63)21-78-54)86-52-45(73)41(69)38(66)30(20-61)81-52/h9,25,28-54,61,63-75H,1,10-23H2,2-8H3/t25-,28-,29-,30+,31+,32+,33-,34+,35-,36-,37-,38+,39+,40+,41-,42-,43+,44+,45+,46+,47+,48+,49+,50+,51-,52-,53-,54-,57-,58+,59+,60-/m0/s1 3D Structure for NP0032488 (acanthopanaxoside A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C60H94O27 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1247.3850 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1246.59825 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-6-[(acetyloxy)methyl]-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-6-[(acetyloxy)methyl]-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])=C6[C@]7([H])C([H])([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@]7(C(=O)O[C@]7([H])O[C@]([H])(C([H])([H])O[C@]8([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[C@]9([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]9([H])O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C([H])([H])C([H])([H])[C@@]6(C([H])([H])[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4([H])C3(C([H])([H])[H])C([H])([H])[H])OC([H])([H])[C@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H94O27/c1-24-11-16-60(55(76)87-53-46(74)42(70)39(67)31(82-53)22-79-50-47(75)43(71)48(32(83-50)23-77-26(3)62)85-51-44(72)40(68)36(64)25(2)80-51)18-17-58(7)27(28(60)19-24)9-10-34-57(6)14-13-35(56(4,5)33(57)12-15-59(34,58)8)84-54-49(37(65)29(63)21-78-54)86-52-45(73)41(69)38(66)30(20-61)81-52/h9,25,28-54,61,63-75H,1,10-23H2,2-8H3/t25-,28-,29-,30+,31+,32+,33-,34+,35-,36-,37-,38+,39+,40+,41-,42-,43+,44+,45+,46+,47+,48+,49+,50+,51-,52-,53-,54-,57-,58+,59+,60-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DMCAIQPOZBXYTA-ASYKHRJRSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Terpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Diterpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 10168050 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 11995583 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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