Showing NP-Card for tetrapteroside B (NP0038149)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 20:54:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:10:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0038149 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | tetrapteroside B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | tetrapteroside B is found in Tetrapleura tetraptera. tetrapteroside B was first documented in 2009 (Note, O. P., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0038149 (tetrapteroside B)
Mrv1652306202122543D
208218 0 0 0 0 999 V2000
6.5141 5.6428 9.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
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60163 1 0 0 0 0
71175 1 0 0 0 0
29123 1 6 0 0 0
34128 1 1 0 0 0
35129 1 0 0 0 0
36130 1 6 0 0 0
37131 1 0 0 0 0
38132 1 1 0 0 0
39133 1 0 0 0 0
32125 1 0 0 0 0
32126 1 0 0 0 0
31124 1 6 0 0 0
33127 1 0 0 0 0
14112 1 6 0 0 0
97204 1 1 0 0 0
98205 1 0 0 0 0
95202 1 6 0 0 0
96203 1 0 0 0 0
93200 1 6 0 0 0
94201 1 0 0 0 0
11109 1 0 0 0 0
11110 1 0 0 0 0
12111 1 6 0 0 0
7108 1 0 0 0 0
6107 1 0 0 0 0
4106 1 0 0 0 0
100207 1 0 0 0 0
99206 1 0 0 0 0
102208 1 0 0 0 0
1103 1 0 0 0 0
1104 1 0 0 0 0
1105 1 0 0 0 0
M END
3D MOL for NP0038149 (tetrapteroside B)
RDKit 3D
208218 0 0 0 0 0 0 0 0999 V2000
6.5141 5.6428 9.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2875 6.9904 8.7535 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4206 7.2708 7.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7640 6.3632 6.4127 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8608 6.7852 5.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2443 5.8684 3.9923 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8029 4.6054 3.8944 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2299 3.7654 2.7579 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9782 4.1135 1.8616 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6397 2.5486 2.8918 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9654 1.6050 1.8585 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0837 1.7659 0.6077 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5663 0.8160 -0.3530 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6490 0.4144 -1.3701 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0296 -0.8386 -1.0770 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9183 -1.9140 -0.7406 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2080 -2.7977 0.3154 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0112 -2.0306 1.5060 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0228 -2.6118 2.3867 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8996 -1.5891 2.5916 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1533 -1.5292 1.3622 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9872 -1.9654 3.7879 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1904 -0.8401 4.1770 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0063 -0.6171 3.4039 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2050 -1.3929 3.9355 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9690 -2.8096 3.9929 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4110 -1.1487 3.0160 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5916 -1.3871 3.8079 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4084 -2.4384 3.2812 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0455 -1.9669 2.0926 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9057 -2.9444 1.4979 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4587 -2.3588 0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3205 -3.2855 -0.4592 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0394 -3.3371 2.4597 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8657 -4.3861 1.9403 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4389 -3.8337 3.7751 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4816 -4.0728 4.7347 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4417 -2.8318 4.3535 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7966 -3.4353 5.4891 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4208 0.2896 2.4396 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8553 0.3326 1.1189 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8135 0.0658 0.0847 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5117 1.3716 -0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5554 1.1615 -1.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0140 0.4627 -2.6803 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1271 1.4938 -3.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2240 -0.8267 -2.2476 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7894 -1.6418 -3.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0222 -2.1495 -4.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9941 -1.0379 -4.7187 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2938 -0.3068 -5.9067 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2656 -0.0222 -3.5458 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2080 1.1082 -4.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3192 0.6594 -4.9080 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4555 -0.5597 -5.4696 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6550 -0.7918 -6.3989 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8942 -1.2969 -5.6297 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1917 -1.1515 -6.4695 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.8410 0.2208 -6.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1906 -2.2399 -6.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8943 -1.2812 -7.9834 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7140 -2.2132 -8.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3759 -1.6779 -7.6594 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6789 -0.8149 -8.7371 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4582 0.3832 -8.6389 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3184 -1.4857 -9.8564 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4840 -2.8838 -7.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2015 -2.4615 -6.5634 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4228 -1.6784 -5.2296 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0459 -2.7076 -4.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4143 -2.1661 -2.9408 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1304 -0.6355 -1.1343 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6313 -2.0244 -0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8741 0.1143 -1.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7121 1.2133 3.2631 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3415 0.8829 3.5370 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5942 1.7926 2.7234 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5745 1.5032 1.3261 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7725 -2.2839 4.9436 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6603 -3.3798 4.7346 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3077 -3.7563 6.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0817 -4.9484 5.9832 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7183 -2.9818 3.6982 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6424 -4.0588 3.4832 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -3.9378 0.6570 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2096 -4.7976 -0.4701 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9727 -6.0498 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0349 -7.0346 -1.0418 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9789 -4.0444 -1.5661 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1818 -4.8717 -2.7177 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2024 -2.7862 -1.9724 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9792 -2.0954 -2.9624 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5283 1.4466 -1.6330 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0774 2.6803 -2.1245 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7357 1.7279 -0.3442 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6189 0.8232 -0.2465 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5943 1.5607 0.9209 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0919 2.4435 1.9290 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6364 8.1334 4.7606 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2930 9.0450 5.7583 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1868 8.6057 7.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8492 9.5189 8.0318 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7959 4.9657 8.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5448 5.3383 8.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3633 5.5834 10.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9735 5.3264 6.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9041 6.2818 3.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1219 4.1644 4.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0311 1.6588 1.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8235 0.6030 2.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2354 2.7780 0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2399 0.3072 -2.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8568 -1.5299 -0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2297 -3.1109 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6081 -3.5229 1.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3157 -0.5921 2.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5379 -0.8153 0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3541 -2.8222 3.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1718 -0.8865 2.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4150 -1.0836 4.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6400 -3.1646 4.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3770 -1.8672 2.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7722 -3.3048 3.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3218 -3.8384 1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6315 -2.1154 -0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0109 -1.4315 0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4197 -2.9496 -1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6916 -2.4782 2.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9939 -4.1933 0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9515 -4.8060 3.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1601 -4.5820 4.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9638 -1.9411 4.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5304 -3.7423 6.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4509 0.6611 2.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5742 -0.6232 0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0121 1.7999 0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7744 2.1289 -0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9916 2.1358 -1.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3701 0.5635 -0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6239 2.1810 -2.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3358 1.0330 -4.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7004 2.1418 -4.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9729 -1.4633 -1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2181 -2.5256 -3.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1345 -1.0727 -4.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6903 -2.7627 -5.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5328 -2.8321 -3.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8873 -1.0179 -6.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9692 0.3658 -6.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4370 0.2860 -5.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8466 -0.5859 -2.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6649 1.5813 -3.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6668 1.8929 -4.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0521 1.4356 -5.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9408 0.2048 -6.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0056 -0.7634 -4.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7529 -2.3506 -5.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1635 1.0415 -6.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1112 0.3364 -5.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7548 0.3439 -6.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1420 -2.1446 -6.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4043 -2.1693 -4.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7997 -3.2442 -6.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7814 -1.6468 -8.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6686 -0.2987 -8.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9502 -3.2015 -7.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6377 -2.3586 -9.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5603 -2.4282 -9.8856 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0429 -3.5923 -6.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2005 -3.4567 -8.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6021 -3.3594 -6.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6336 -1.8697 -7.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9529 -3.1679 -4.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3705 -3.5480 -4.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9676 -1.3842 -3.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0536 -2.5469 -1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4687 -2.6679 -0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9688 -1.9295 0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0346 1.1851 -1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5055 -0.2872 -2.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0566 0.0098 -0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1908 1.1751 4.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2941 2.8393 2.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6272 1.6904 3.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3665 1.3266 1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0997 -4.2551 4.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5358 -3.9118 6.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9504 -2.9473 6.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5942 -4.8875 5.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3019 -2.1233 4.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0561 -3.8987 2.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2384 -5.1279 -0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4805 -6.4967 0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9926 -5.7970 0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2618 -6.5685 -1.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9722 -3.7533 -1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5447 -4.2693 -3.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2658 -3.0698 -2.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3622 -1.5224 -3.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8460 1.0622 -2.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5419 2.4934 -2.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3150 2.7403 -0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9636 1.2557 0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4593 0.5474 1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6581 2.3430 2.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7182 8.4844 3.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1112 10.0876 5.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8335 9.0115 8.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
42 41 1 0
72 73 1 1
72 74 1 0
69 70 1 1
44 43 1 0
43 42 1 0
56 63 1 0
55 69 1 0
56 57 1 0
63 62 1 0
62 61 1 0
61 58 1 0
58 57 1 0
58 59 1 6
50 51 1 6
55 56 1 0
69 68 1 0
68 67 1 0
63 64 1 6
67 63 1 0
58 60 1 0
52 50 1 0
52 53 1 0
50 69 1 0
55 54 2 0
54 53 1 0
45 47 1 0
45 52 1 0
47 48 1 0
48 49 1 0
49 50 1 0
42 72 1 0
72 47 1 0
64 66 1 0
24 23 1 0
64 65 2 0
25 26 1 0
47143 1 1
27 28 1 0
52151 1 1
70 71 1 0
91 92 1 0
77 78 1 0
16 15 1 0
22 20 1 0
20 19 1 0
19 83 1 0
83 80 1 0
80 79 1 0
79 22 1 0
29 38 1 0
38 36 1 0
36 34 1 0
34 31 1 0
31 30 1 0
30 29 1 0
34 35 1 0
36 37 1 0
38 39 1 0
83 84 1 0
32 33 1 0
19 18 1 0
20 21 1 0
81 82 1 0
87 88 1 0
17 16 1 0
16 91 1 0
91 89 1 0
14 93 1 0
93 95 1 0
95 97 1 0
97 12 1 0
12 13 1 0
13 14 1 0
97 98 1 0
95 96 1 0
93 94 1 0
89 86 1 0
11 10 1 0
86 85 1 0
10 8 1 0
85 17 1 0
8 7 1 0
8 9 2 0
89 90 1 0
7 6 2 0
40 27 1 0
6 5 1 0
27 25 1 0
5 4 1 0
25 24 1 0
4 3 2 0
24 76 1 0
3101 1 0
76 75 1 0
101100 2 0
75 40 1 0
100 99 1 0
99 5 2 0
101102 1 0
45 44 1 0
3 2 1 0
45 46 1 6
2 1 1 0
86 87 1 0
17 18 1 0
80 81 1 0
22 23 1 0
40 41 1 0
76 77 1 0
31 32 1 0
29 28 1 0
12 11 1 0
14 15 1 0
17114 1 6
89196 1 1
90197 1 0
91198 1 6
92199 1 0
16113 1 1
87193 1 0
87194 1 0
86192 1 6
88195 1 0
22118 1 6
83190 1 1
84191 1 0
19115 1 6
20116 1 1
21117 1 0
81187 1 0
81188 1 0
80186 1 6
82189 1 0
40134 1 6
24119 1 6
25120 1 1
26121 1 0
27122 1 6
77183 1 0
77184 1 0
76182 1 1
78185 1 0
66168 1 0
68171 1 0
68172 1 0
67169 1 0
67170 1 0
54154 1 0
53152 1 0
53153 1 0
48144 1 0
48145 1 0
49146 1 0
49147 1 0
44138 1 0
44139 1 0
46140 1 0
46141 1 0
46142 1 0
73176 1 0
73177 1 0
73178 1 0
74179 1 0
74180 1 0
74181 1 0
70173 1 0
70174 1 0
43136 1 0
43137 1 0
42135 1 1
56155 1 6
62166 1 0
62167 1 0
61164 1 0
61165 1 0
57156 1 0
57157 1 0
59158 1 0
59159 1 0
59160 1 0
51148 1 0
51149 1 0
51150 1 0
60161 1 0
60162 1 0
60163 1 0
71175 1 0
29123 1 6
34128 1 1
35129 1 0
36130 1 6
37131 1 0
38132 1 1
39133 1 0
32125 1 0
32126 1 0
31124 1 6
33127 1 0
14112 1 6
97204 1 1
98205 1 0
95202 1 6
96203 1 0
93200 1 6
94201 1 0
11109 1 0
11110 1 0
12111 1 6
7108 1 0
6107 1 0
4106 1 0
100207 1 0
99206 1 0
102208 1 0
1103 1 0
1104 1 0
1105 1 0
M END
3D SDF for NP0038149 (tetrapteroside B)
Mrv1652306202122543D
208218 0 0 0 0 999 V2000
6.5141 5.6428 9.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2875 6.9904 8.7535 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4206 7.2708 7.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7640 6.3632 6.4127 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8608 6.7852 5.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2443 5.8684 3.9923 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8029 4.6054 3.8944 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2299 3.7654 2.7579 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9782 4.1135 1.8616 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6397 2.5486 2.8918 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9654 1.6050 1.8585 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0837 1.7659 0.6077 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5663 0.8160 -0.3530 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6490 0.4144 -1.3701 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0296 -0.8386 -1.0770 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9183 -1.9140 -0.7406 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2080 -2.7977 0.3154 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0112 -2.0306 1.5060 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0228 -2.6118 2.3867 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
NP0038149
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]12C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]1([H])C1=C([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C8=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C8[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])O[H])[C@]([H])(O[H])[C@@]5([H])O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])O[H])C([H])([H])C2([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C70H106O32/c1-65(2)18-19-69(64(89)90)20-21-70(29-75)31(32(69)23-65)10-12-41-67(5)16-15-42(66(3,4)40(67)14-17-68(41,70)6)98-62-58(102-59-51(85)48(82)44(78)35(24-71)93-59)53(87)55(38(27-74)96-62)99-61-54(88)56(47(81)37(26-73)94-61)100-63-57(50(84)45(79)36(25-72)95-63)101-60-52(86)49(83)46(80)39(97-60)28-92-43(77)13-9-30-8-11-33(76)34(22-30)91-7/h8-11,13,22,32,35-42,44-63,71-76,78-88H,12,14-21,23-29H2,1-7H3,(H,89,90)/b13-9+/t32-,35+,36+,37+,38+,39+,40-,41+,42-,44+,45+,46+,47+,48-,49-,50-,51+,52+,53-,54+,55+,56-,57+,58+,59-,60-,61-,62-,63-,67-,68+,69-,70-/m0/s1
> <INCHI_KEY>
REXMRRGNQFSWTA-FFUHOFQXSA-N
> <FORMULA>
C70H106O32
> <MOLECULAR_WEIGHT>
1459.586
> <EXACT_MASS>
1458.666721253
> <JCHEM_ACCEPTOR_COUNT>
31
> <JCHEM_ATOM_COUNT>
208
> <JCHEM_AVERAGE_POLARIZABILITY>
152.44171053369615
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
> <ALOGPS_LOGP>
1.02
> <JCHEM_LOGP>
-0.9674618210000008
> <ALOGPS_LOGS>
-3.12
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.862680839560083
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.644874378927238
> <JCHEM_PKA_STRONGEST_BASIC>
-3.678642068558859
> <JCHEM_POLAR_SURFACE_AREA>
509.04000000000025
> <JCHEM_REFRACTIVITY>
345.4774999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.11e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0038149 (tetrapteroside B)
RDKit 3D
208218 0 0 0 0 0 0 0 0999 V2000
6.5141 5.6428 9.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.2443 5.8684 3.9923 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.6364 8.1334 4.7606 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2930 9.0450 5.7583 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1868 8.6057 7.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.3633 5.5834 10.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.7182 8.4844 3.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1112 10.0876 5.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8335 9.0115 8.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
42 41 1 0
72 73 1 1
72 74 1 0
69 70 1 1
44 43 1 0
43 42 1 0
56 63 1 0
55 69 1 0
56 57 1 0
63 62 1 0
62 61 1 0
61 58 1 0
58 57 1 0
58 59 1 6
50 51 1 6
55 56 1 0
69 68 1 0
68 67 1 0
63 64 1 6
67 63 1 0
58 60 1 0
52 50 1 0
52 53 1 0
50 69 1 0
55 54 2 0
54 53 1 0
45 47 1 0
45 52 1 0
47 48 1 0
48 49 1 0
49 50 1 0
42 72 1 0
72 47 1 0
64 66 1 0
24 23 1 0
64 65 2 0
25 26 1 0
47143 1 1
27 28 1 0
52151 1 1
70 71 1 0
91 92 1 0
77 78 1 0
16 15 1 0
22 20 1 0
20 19 1 0
19 83 1 0
83 80 1 0
80 79 1 0
79 22 1 0
29 38 1 0
38 36 1 0
36 34 1 0
34 31 1 0
31 30 1 0
30 29 1 0
34 35 1 0
36 37 1 0
38 39 1 0
83 84 1 0
32 33 1 0
19 18 1 0
20 21 1 0
81 82 1 0
87 88 1 0
17 16 1 0
16 91 1 0
91 89 1 0
14 93 1 0
93 95 1 0
95 97 1 0
97 12 1 0
12 13 1 0
13 14 1 0
97 98 1 0
95 96 1 0
93 94 1 0
89 86 1 0
11 10 1 0
86 85 1 0
10 8 1 0
85 17 1 0
8 7 1 0
8 9 2 0
89 90 1 0
7 6 2 0
40 27 1 0
6 5 1 0
27 25 1 0
5 4 1 0
25 24 1 0
4 3 2 0
24 76 1 0
3101 1 0
76 75 1 0
101100 2 0
75 40 1 0
100 99 1 0
99 5 2 0
101102 1 0
45 44 1 0
3 2 1 0
45 46 1 6
2 1 1 0
86 87 1 0
17 18 1 0
80 81 1 0
22 23 1 0
40 41 1 0
76 77 1 0
31 32 1 0
29 28 1 0
12 11 1 0
14 15 1 0
17114 1 6
89196 1 1
90197 1 0
91198 1 6
92199 1 0
16113 1 1
87193 1 0
87194 1 0
86192 1 6
88195 1 0
22118 1 6
83190 1 1
84191 1 0
19115 1 6
20116 1 1
21117 1 0
81187 1 0
81188 1 0
80186 1 6
82189 1 0
40134 1 6
24119 1 6
25120 1 1
26121 1 0
27122 1 6
77183 1 0
77184 1 0
76182 1 1
78185 1 0
66168 1 0
68171 1 0
68172 1 0
67169 1 0
67170 1 0
54154 1 0
53152 1 0
53153 1 0
48144 1 0
48145 1 0
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46142 1 0
73176 1 0
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70173 1 0
70174 1 0
43136 1 0
43137 1 0
42135 1 1
56155 1 6
62166 1 0
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61164 1 0
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51148 1 0
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51150 1 0
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60162 1 0
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29123 1 6
34128 1 1
35129 1 0
36130 1 6
37131 1 0
38132 1 1
39133 1 0
32125 1 0
32126 1 0
31124 1 6
33127 1 0
14112 1 6
97204 1 1
98205 1 0
95202 1 6
96203 1 0
93200 1 6
94201 1 0
11109 1 0
11110 1 0
12111 1 6
7108 1 0
6107 1 0
4106 1 0
100207 1 0
99206 1 0
102208 1 0
1103 1 0
1104 1 0
1105 1 0
M END
PDB for NP0038149 (tetrapteroside B)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 6.514 5.643 9.150 0.00 0.00 C+0 HETATM 2 O UNK 0 6.287 6.990 8.754 0.00 0.00 O+0 HETATM 3 C UNK 0 6.421 7.271 7.417 0.00 0.00 C+0 HETATM 4 C UNK 0 6.764 6.363 6.413 0.00 0.00 C+0 HETATM 5 C UNK 0 6.861 6.785 5.074 0.00 0.00 C+0 HETATM 6 C UNK 0 7.244 5.868 3.992 0.00 0.00 C+0 HETATM 7 C UNK 0 6.803 4.605 3.894 0.00 0.00 C+0 HETATM 8 C UNK 0 7.230 3.765 2.758 0.00 0.00 C+0 HETATM 9 O UNK 0 7.978 4.114 1.862 0.00 0.00 O+0 HETATM 10 O UNK 0 6.640 2.549 2.892 0.00 0.00 O+0 HETATM 11 C UNK 0 6.965 1.605 1.859 0.00 0.00 C+0 HETATM 12 C UNK 0 6.084 1.766 0.608 0.00 0.00 C+0 HETATM 13 O UNK 0 6.566 0.816 -0.353 0.00 0.00 O+0 HETATM 14 C UNK 0 5.649 0.414 -1.370 0.00 0.00 C+0 HETATM 15 O UNK 0 5.030 -0.839 -1.077 0.00 0.00 O+0 HETATM 16 C UNK 0 5.918 -1.914 -0.741 0.00 0.00 C+0 HETATM 17 C UNK 0 5.208 -2.798 0.315 0.00 0.00 C+0 HETATM 18 O UNK 0 5.011 -2.031 1.506 0.00 0.00 O+0 HETATM 19 C UNK 0 4.023 -2.612 2.387 0.00 0.00 C+0 HETATM 20 C UNK 0 2.900 -1.589 2.592 0.00 0.00 C+0 HETATM 21 O UNK 0 2.153 -1.529 1.362 0.00 0.00 O+0 HETATM 22 C UNK 0 1.987 -1.965 3.788 0.00 0.00 C+0 HETATM 23 O UNK 0 1.190 -0.840 4.177 0.00 0.00 O+0 HETATM 24 C UNK 0 0.006 -0.617 3.404 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.205 -1.393 3.936 0.00 0.00 C+0 HETATM 26 O UNK 0 -0.969 -2.810 3.993 0.00 0.00 O+0 HETATM 27 C UNK 0 -2.411 -1.149 3.016 0.00 0.00 C+0 HETATM 28 O UNK 0 -3.592 -1.387 3.808 0.00 0.00 O+0 HETATM 29 C UNK 0 -4.408 -2.438 3.281 0.00 0.00 C+0 HETATM 30 O UNK 0 -5.045 -1.967 2.093 0.00 0.00 O+0 HETATM 31 C UNK 0 -5.906 -2.944 1.498 0.00 0.00 C+0 HETATM 32 C UNK 0 -6.459 -2.359 0.193 0.00 0.00 C+0 HETATM 33 O UNK 0 -7.321 -3.285 -0.459 0.00 0.00 O+0 HETATM 34 C UNK 0 -7.039 -3.337 2.460 0.00 0.00 C+0 HETATM 35 O UNK 0 -7.866 -4.386 1.940 0.00 0.00 O+0 HETATM 36 C UNK 0 -6.439 -3.834 3.775 0.00 0.00 C+0 HETATM 37 O UNK 0 -7.482 -4.073 4.735 0.00 0.00 O+0 HETATM 38 C UNK 0 -5.442 -2.832 4.354 0.00 0.00 C+0 HETATM 39 O UNK 0 -4.797 -3.435 5.489 0.00 0.00 O+0 HETATM 40 C UNK 0 -2.421 0.290 2.440 0.00 0.00 C+0 HETATM 41 O UNK 0 -1.855 0.333 1.119 0.00 0.00 O+0 HETATM 42 C UNK 0 -2.813 0.066 0.085 0.00 0.00 C+0 HETATM 43 C UNK 0 -3.512 1.372 -0.301 0.00 0.00 C+0 HETATM 44 C UNK 0 -4.555 1.161 -1.395 0.00 0.00 C+0 HETATM 45 C UNK 0 -4.014 0.463 -2.680 0.00 0.00 C+0 HETATM 46 C UNK 0 -3.127 1.494 -3.421 0.00 0.00 C+0 HETATM 47 C UNK 0 -3.224 -0.827 -2.248 0.00 0.00 C+0 HETATM 48 C UNK 0 -2.789 -1.642 -3.481 0.00 0.00 C+0 HETATM 49 C UNK 0 -4.022 -2.150 -4.236 0.00 0.00 C+0 HETATM 50 C UNK 0 -4.994 -1.038 -4.719 0.00 0.00 C+0 HETATM 51 C UNK 0 -4.294 -0.307 -5.907 0.00 0.00 C+0 HETATM 52 C UNK 0 -5.266 -0.022 -3.546 0.00 0.00 C+0 HETATM 53 C UNK 0 -6.208 1.108 -4.006 0.00 0.00 C+0 HETATM 54 C UNK 0 -7.319 0.659 -4.908 0.00 0.00 C+0 HETATM 55 C UNK 0 -7.455 -0.560 -5.470 0.00 0.00 C+0 HETATM 56 C UNK 0 -8.655 -0.792 -6.399 0.00 0.00 C+0 HETATM 57 C UNK 0 -9.894 -1.297 -5.630 0.00 0.00 C+0 HETATM 58 C UNK 0 -11.192 -1.151 -6.470 0.00 0.00 C+0 HETATM 59 C UNK 0 -11.841 0.221 -6.207 0.00 0.00 C+0 HETATM 60 C UNK 0 -12.191 -2.240 -6.031 0.00 0.00 C+0 HETATM 61 C UNK 0 -10.894 -1.281 -7.983 0.00 0.00 C+0 HETATM 62 C UNK 0 -9.714 -2.213 -8.259 0.00 0.00 C+0 HETATM 63 C UNK 0 -8.376 -1.678 -7.659 0.00 0.00 C+0 HETATM 64 C UNK 0 -7.679 -0.815 -8.737 0.00 0.00 C+0 HETATM 65 O UNK 0 -7.458 0.383 -8.639 0.00 0.00 O+0 HETATM 66 O UNK 0 -7.318 -1.486 -9.856 0.00 0.00 O+0 HETATM 67 C UNK 0 -7.484 -2.884 -7.283 0.00 0.00 C+0 HETATM 68 C UNK 0 -6.202 -2.462 -6.563 0.00 0.00 C+0 HETATM 69 C UNK 0 -6.423 -1.678 -5.230 0.00 0.00 C+0 HETATM 70 C UNK 0 -7.046 -2.708 -4.207 0.00 0.00 C+0 HETATM 71 O UNK 0 -7.414 -2.166 -2.941 0.00 0.00 O+0 HETATM 72 C UNK 0 -2.130 -0.636 -1.134 0.00 0.00 C+0 HETATM 73 C UNK 0 -1.631 -2.024 -0.645 0.00 0.00 C+0 HETATM 74 C UNK 0 -0.874 0.114 -1.614 0.00 0.00 C+0 HETATM 75 O UNK 0 -1.712 1.213 3.263 0.00 0.00 O+0 HETATM 76 C UNK 0 -0.342 0.883 3.537 0.00 0.00 C+0 HETATM 77 C UNK 0 0.594 1.793 2.723 0.00 0.00 C+0 HETATM 78 O UNK 0 0.575 1.503 1.326 0.00 0.00 O+0 HETATM 79 O UNK 0 2.773 -2.284 4.944 0.00 0.00 O+0 HETATM 80 C UNK 0 3.660 -3.380 4.735 0.00 0.00 C+0 HETATM 81 C UNK 0 4.308 -3.756 6.075 0.00 0.00 C+0 HETATM 82 O UNK 0 5.082 -4.948 5.983 0.00 0.00 O+0 HETATM 83 C UNK 0 4.718 -2.982 3.698 0.00 0.00 C+0 HETATM 84 O UNK 0 5.642 -4.059 3.483 0.00 0.00 O+0 HETATM 85 O UNK 0 6.000 -3.938 0.657 0.00 0.00 O+0 HETATM 86 C UNK 0 6.210 -4.798 -0.470 0.00 0.00 C+0 HETATM 87 C UNK 0 6.973 -6.050 -0.016 0.00 0.00 C+0 HETATM 88 O UNK 0 7.035 -7.035 -1.042 0.00 0.00 O+0 HETATM 89 C UNK 0 6.979 -4.044 -1.566 0.00 0.00 C+0 HETATM 90 O UNK 0 7.182 -4.872 -2.718 0.00 0.00 O+0 HETATM 91 C UNK 0 6.202 -2.786 -1.972 0.00 0.00 C+0 HETATM 92 O UNK 0 6.979 -2.095 -2.962 0.00 0.00 O+0 HETATM 93 C UNK 0 4.528 1.447 -1.633 0.00 0.00 C+0 HETATM 94 O UNK 0 5.077 2.680 -2.124 0.00 0.00 O+0 HETATM 95 C UNK 0 3.736 1.728 -0.344 0.00 0.00 C+0 HETATM 96 O UNK 0 2.619 0.823 -0.247 0.00 0.00 O+0 HETATM 97 C UNK 0 4.594 1.561 0.921 0.00 0.00 C+0 HETATM 98 O UNK 0 4.092 2.443 1.929 0.00 0.00 O+0 HETATM 99 C UNK 0 6.636 8.133 4.761 0.00 0.00 C+0 HETATM 100 C UNK 0 6.293 9.045 5.758 0.00 0.00 C+0 HETATM 101 C UNK 0 6.187 8.606 7.070 0.00 0.00 C+0 HETATM 102 O UNK 0 5.849 9.519 8.032 0.00 0.00 O+0 HETATM 103 H UNK 0 5.796 4.966 8.676 0.00 0.00 H+0 HETATM 104 H UNK 0 7.545 5.338 8.940 0.00 0.00 H+0 HETATM 105 H UNK 0 6.363 5.583 10.232 0.00 0.00 H+0 HETATM 106 H UNK 0 6.973 5.326 6.652 0.00 0.00 H+0 HETATM 107 H UNK 0 7.904 6.282 3.230 0.00 0.00 H+0 HETATM 108 H UNK 0 6.122 4.164 4.611 0.00 0.00 H+0 HETATM 109 H UNK 0 8.031 1.659 1.599 0.00 0.00 H+0 HETATM 110 H UNK 0 6.824 0.603 2.282 0.00 0.00 H+0 HETATM 111 H UNK 0 6.235 2.778 0.214 0.00 0.00 H+0 HETATM 112 H UNK 0 6.240 0.307 -2.284 0.00 0.00 H+0 HETATM 113 H UNK 0 6.857 -1.530 -0.324 0.00 0.00 H+0 HETATM 114 H UNK 0 4.230 -3.111 -0.076 0.00 0.00 H+0 HETATM 115 H UNK 0 3.608 -3.523 1.933 0.00 0.00 H+0 HETATM 116 H UNK 0 3.316 -0.592 2.773 0.00 0.00 H+0 HETATM 117 H UNK 0 2.538 -0.815 0.807 0.00 0.00 H+0 HETATM 118 H UNK 0 1.354 -2.822 3.540 0.00 0.00 H+0 HETATM 119 H UNK 0 0.172 -0.887 2.359 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.415 -1.084 4.968 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.640 -3.165 4.608 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.377 -1.867 2.188 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.772 -3.305 3.054 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.322 -3.838 1.240 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.632 -2.115 -0.478 0.00 0.00 H+0 HETATM 126 H UNK 0 -7.011 -1.432 0.381 0.00 0.00 H+0 HETATM 127 H UNK 0 -7.420 -2.950 -1.382 0.00 0.00 H+0 HETATM 128 H UNK 0 -7.692 -2.478 2.660 0.00 0.00 H+0 HETATM 129 H UNK 0 -7.994 -4.193 0.983 0.00 0.00 H+0 HETATM 130 H UNK 0 -5.952 -4.806 3.627 0.00 0.00 H+0 HETATM 131 H UNK 0 -8.160 -4.582 4.245 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.964 -1.941 4.724 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.530 -3.742 6.059 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.451 0.661 2.410 0.00 0.00 H+0 HETATM 135 H UNK 0 -3.574 -0.623 0.471 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.012 1.800 0.576 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.774 2.129 -0.587 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.992 2.136 -1.648 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.370 0.564 -0.966 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.624 2.181 -2.737 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.336 1.033 -4.014 0.00 0.00 H+0 HETATM 142 H UNK 0 -3.700 2.142 -4.086 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.973 -1.463 -1.753 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.218 -2.526 -3.183 0.00 0.00 H+0 HETATM 145 H UNK 0 -2.135 -1.073 -4.145 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.690 -2.763 -5.082 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.533 -2.832 -3.551 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.887 -1.018 -6.634 0.00 0.00 H+0 HETATM 149 H UNK 0 -4.969 0.366 -6.444 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.437 0.286 -5.598 0.00 0.00 H+0 HETATM 151 H UNK 0 -5.847 -0.586 -2.811 0.00 0.00 H+0 HETATM 152 H UNK 0 -6.665 1.581 -3.130 0.00 0.00 H+0 HETATM 153 H UNK 0 -5.667 1.893 -4.541 0.00 0.00 H+0 HETATM 154 H UNK 0 -8.052 1.436 -5.130 0.00 0.00 H+0 HETATM 155 H UNK 0 -8.941 0.205 -6.768 0.00 0.00 H+0 HETATM 156 H UNK 0 -10.006 -0.763 -4.677 0.00 0.00 H+0 HETATM 157 H UNK 0 -9.753 -2.351 -5.366 0.00 0.00 H+0 HETATM 158 H UNK 0 -11.164 1.042 -6.466 0.00 0.00 H+0 HETATM 159 H UNK 0 -12.111 0.336 -5.151 0.00 0.00 H+0 HETATM 160 H UNK 0 -12.755 0.344 -6.799 0.00 0.00 H+0 HETATM 161 H UNK 0 -13.142 -2.145 -6.567 0.00 0.00 H+0 HETATM 162 H UNK 0 -12.404 -2.169 -4.959 0.00 0.00 H+0 HETATM 163 H UNK 0 -11.800 -3.244 -6.227 0.00 0.00 H+0 HETATM 164 H UNK 0 -11.781 -1.647 -8.515 0.00 0.00 H+0 HETATM 165 H UNK 0 -10.669 -0.299 -8.419 0.00 0.00 H+0 HETATM 166 H UNK 0 -9.950 -3.201 -7.845 0.00 0.00 H+0 HETATM 167 H UNK 0 -9.638 -2.359 -9.343 0.00 0.00 H+0 HETATM 168 H UNK 0 -7.560 -2.428 -9.886 0.00 0.00 H+0 HETATM 169 H UNK 0 -8.043 -3.592 -6.662 0.00 0.00 H+0 HETATM 170 H UNK 0 -7.200 -3.457 -8.174 0.00 0.00 H+0 HETATM 171 H UNK 0 -5.602 -3.359 -6.368 0.00 0.00 H+0 HETATM 172 H UNK 0 -5.634 -1.870 -7.285 0.00 0.00 H+0 HETATM 173 H UNK 0 -7.953 -3.168 -4.602 0.00 0.00 H+0 HETATM 174 H UNK 0 -6.370 -3.548 -4.026 0.00 0.00 H+0 HETATM 175 H UNK 0 -7.968 -1.384 -3.136 0.00 0.00 H+0 HETATM 176 H UNK 0 -1.054 -2.547 -1.414 0.00 0.00 H+0 HETATM 177 H UNK 0 -2.469 -2.668 -0.353 0.00 0.00 H+0 HETATM 178 H UNK 0 -0.969 -1.930 0.222 0.00 0.00 H+0 HETATM 179 H UNK 0 -1.035 1.185 -1.739 0.00 0.00 H+0 HETATM 180 H UNK 0 -0.505 -0.287 -2.563 0.00 0.00 H+0 HETATM 181 H UNK 0 -0.057 0.010 -0.892 0.00 0.00 H+0 HETATM 182 H UNK 0 -0.191 1.175 4.585 0.00 0.00 H+0 HETATM 183 H UNK 0 0.294 2.839 2.837 0.00 0.00 H+0 HETATM 184 H UNK 0 1.627 1.690 3.068 0.00 0.00 H+0 HETATM 185 H UNK 0 -0.367 1.327 1.101 0.00 0.00 H+0 HETATM 186 H UNK 0 3.100 -4.255 4.379 0.00 0.00 H+0 HETATM 187 H UNK 0 3.536 -3.912 6.836 0.00 0.00 H+0 HETATM 188 H UNK 0 4.950 -2.947 6.440 0.00 0.00 H+0 HETATM 189 H UNK 0 5.594 -4.888 5.148 0.00 0.00 H+0 HETATM 190 H UNK 0 5.302 -2.123 4.053 0.00 0.00 H+0 HETATM 191 H UNK 0 6.056 -3.899 2.607 0.00 0.00 H+0 HETATM 192 H UNK 0 5.238 -5.128 -0.864 0.00 0.00 H+0 HETATM 193 H UNK 0 6.481 -6.497 0.854 0.00 0.00 H+0 HETATM 194 H UNK 0 7.993 -5.797 0.294 0.00 0.00 H+0 HETATM 195 H UNK 0 7.262 -6.569 -1.875 0.00 0.00 H+0 HETATM 196 H UNK 0 7.972 -3.753 -1.201 0.00 0.00 H+0 HETATM 197 H UNK 0 7.545 -4.269 -3.401 0.00 0.00 H+0 HETATM 198 H UNK 0 5.266 -3.070 -2.470 0.00 0.00 H+0 HETATM 199 H UNK 0 6.362 -1.522 -3.452 0.00 0.00 H+0 HETATM 200 H UNK 0 3.846 1.062 -2.401 0.00 0.00 H+0 HETATM 201 H UNK 0 5.542 2.493 -2.958 0.00 0.00 H+0 HETATM 202 H UNK 0 3.315 2.740 -0.391 0.00 0.00 H+0 HETATM 203 H UNK 0 1.964 1.256 0.355 0.00 0.00 H+0 HETATM 204 H UNK 0 4.459 0.547 1.305 0.00 0.00 H+0 HETATM 205 H UNK 0 4.658 2.343 2.716 0.00 0.00 H+0 HETATM 206 H UNK 0 6.718 8.484 3.734 0.00 0.00 H+0 HETATM 207 H UNK 0 6.111 10.088 5.516 0.00 0.00 H+0 HETATM 208 H UNK 0 5.833 9.011 8.867 0.00 0.00 H+0 CONECT 1 2 103 104 105 CONECT 2 3 1 CONECT 3 4 101 2 CONECT 4 5 3 106 CONECT 5 6 4 99 CONECT 6 7 5 107 CONECT 7 8 6 108 CONECT 8 10 7 9 CONECT 9 8 CONECT 10 11 8 CONECT 11 10 12 109 110 CONECT 12 97 13 11 111 CONECT 13 12 14 CONECT 14 93 13 15 112 CONECT 15 16 14 CONECT 16 15 17 91 113 CONECT 17 16 85 18 114 CONECT 18 19 17 CONECT 19 20 83 18 115 CONECT 20 22 19 21 116 CONECT 21 20 117 CONECT 22 20 79 23 118 CONECT 23 24 22 CONECT 24 23 25 76 119 CONECT 25 26 27 24 120 CONECT 26 25 121 CONECT 27 28 40 25 122 CONECT 28 27 29 CONECT 29 38 30 28 123 CONECT 30 31 29 CONECT 31 34 30 32 124 CONECT 32 33 31 125 126 CONECT 33 32 127 CONECT 34 36 31 35 128 CONECT 35 34 129 CONECT 36 38 34 37 130 CONECT 37 36 131 CONECT 38 29 36 39 132 CONECT 39 38 133 CONECT 40 27 75 41 134 CONECT 41 42 40 CONECT 42 41 43 72 135 CONECT 43 44 42 136 137 CONECT 44 43 45 138 139 CONECT 45 47 52 44 46 CONECT 46 45 140 141 142 CONECT 47 45 48 72 143 CONECT 48 47 49 144 145 CONECT 49 48 50 146 147 CONECT 50 51 52 69 49 CONECT 51 50 148 149 150 CONECT 52 50 53 45 151 CONECT 53 52 54 152 153 CONECT 54 55 53 154 CONECT 55 69 56 54 CONECT 56 63 57 55 155 CONECT 57 56 58 156 157 CONECT 58 61 57 59 60 CONECT 59 58 158 159 160 CONECT 60 58 161 162 163 CONECT 61 62 58 164 165 CONECT 62 63 61 166 167 CONECT 63 56 62 64 67 CONECT 64 63 66 65 CONECT 65 64 CONECT 66 64 168 CONECT 67 68 63 169 170 CONECT 68 69 67 171 172 CONECT 69 70 55 68 50 CONECT 70 69 71 173 174 CONECT 71 70 175 CONECT 72 73 74 42 47 CONECT 73 72 176 177 178 CONECT 74 72 179 180 181 CONECT 75 76 40 CONECT 76 24 75 77 182 CONECT 77 78 76 183 184 CONECT 78 77 185 CONECT 79 80 22 CONECT 80 83 79 81 186 CONECT 81 82 80 187 188 CONECT 82 81 189 CONECT 83 19 80 84 190 CONECT 84 83 191 CONECT 85 86 17 CONECT 86 89 85 87 192 CONECT 87 88 86 193 194 CONECT 88 87 195 CONECT 89 91 86 90 196 CONECT 90 89 197 CONECT 91 92 16 89 198 CONECT 92 91 199 CONECT 93 14 95 94 200 CONECT 94 93 201 CONECT 95 93 97 96 202 CONECT 96 95 203 CONECT 97 95 12 98 204 CONECT 98 97 205 CONECT 99 100 5 206 CONECT 100 101 99 207 CONECT 101 3 100 102 CONECT 102 101 208 CONECT 103 1 CONECT 104 1 CONECT 105 1 CONECT 106 4 CONECT 107 6 CONECT 108 7 CONECT 109 11 CONECT 110 11 CONECT 111 12 CONECT 112 14 CONECT 113 16 CONECT 114 17 CONECT 115 19 CONECT 116 20 CONECT 117 21 CONECT 118 22 CONECT 119 24 CONECT 120 25 CONECT 121 26 CONECT 122 27 CONECT 123 29 CONECT 124 31 CONECT 125 32 CONECT 126 32 CONECT 127 33 CONECT 128 34 CONECT 129 35 CONECT 130 36 CONECT 131 37 CONECT 132 38 CONECT 133 39 CONECT 134 40 CONECT 135 42 CONECT 136 43 CONECT 137 43 CONECT 138 44 CONECT 139 44 CONECT 140 46 CONECT 141 46 CONECT 142 46 CONECT 143 47 CONECT 144 48 CONECT 145 48 CONECT 146 49 CONECT 147 49 CONECT 148 51 CONECT 149 51 CONECT 150 51 CONECT 151 52 CONECT 152 53 CONECT 153 53 CONECT 154 54 CONECT 155 56 CONECT 156 57 CONECT 157 57 CONECT 158 59 CONECT 159 59 CONECT 160 59 CONECT 161 60 CONECT 162 60 CONECT 163 60 CONECT 164 61 CONECT 165 61 CONECT 166 62 CONECT 167 62 CONECT 168 66 CONECT 169 67 CONECT 170 67 CONECT 171 68 CONECT 172 68 CONECT 173 70 CONECT 174 70 CONECT 175 71 CONECT 176 73 CONECT 177 73 CONECT 178 73 CONECT 179 74 CONECT 180 74 CONECT 181 74 CONECT 182 76 CONECT 183 77 CONECT 184 77 CONECT 185 78 CONECT 186 80 CONECT 187 81 CONECT 188 81 CONECT 189 82 CONECT 190 83 CONECT 191 84 CONECT 192 86 CONECT 193 87 CONECT 194 87 CONECT 195 88 CONECT 196 89 CONECT 197 90 CONECT 198 91 CONECT 199 92 CONECT 200 93 CONECT 201 94 CONECT 202 95 CONECT 203 96 CONECT 204 97 CONECT 205 98 CONECT 206 99 CONECT 207 100 CONECT 208 102 MASTER 0 0 0 0 0 0 0 0 208 0 436 0 END SMILES for NP0038149 (tetrapteroside B)[H]OC(=O)[C@]12C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]1([H])C1=C([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C8=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C8[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])O[H])[C@]([H])(O[H])[C@@]5([H])O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])O[H])C([H])([H])C2([H])[H] INCHI for NP0038149 (tetrapteroside B)InChI=1S/C70H106O32/c1-65(2)18-19-69(64(89)90)20-21-70(29-75)31(32(69)23-65)10-12-41-67(5)16-15-42(66(3,4)40(67)14-17-68(41,70)6)98-62-58(102-59-51(85)48(82)44(78)35(24-71)93-59)53(87)55(38(27-74)96-62)99-61-54(88)56(47(81)37(26-73)94-61)100-63-57(50(84)45(79)36(25-72)95-63)101-60-52(86)49(83)46(80)39(97-60)28-92-43(77)13-9-30-8-11-33(76)34(22-30)91-7/h8-11,13,22,32,35-42,44-63,71-76,78-88H,12,14-21,23-29H2,1-7H3,(H,89,90)/b13-9+/t32-,35+,36+,37+,38+,39+,40-,41+,42-,44+,45+,46+,47+,48-,49-,50-,51+,52+,53-,54+,55+,56-,57+,58+,59-,60-,61-,62-,63-,67-,68+,69-,70-/m0/s1 3D Structure for NP0038149 (tetrapteroside B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C70H106O32 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1459.5860 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1458.66672 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)[C@]12C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]1([H])C1=C([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C8=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C8[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])O[H])[C@]([H])(O[H])[C@@]5([H])O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])O[H])C([H])([H])C2([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C70H106O32/c1-65(2)18-19-69(64(89)90)20-21-70(29-75)31(32(69)23-65)10-12-41-67(5)16-15-42(66(3,4)40(67)14-17-68(41,70)6)98-62-58(102-59-51(85)48(82)44(78)35(24-71)93-59)53(87)55(38(27-74)96-62)99-61-54(88)56(47(81)37(26-73)94-61)100-63-57(50(84)45(79)36(25-72)95-63)101-60-52(86)49(83)46(80)39(97-60)28-92-43(77)13-9-30-8-11-33(76)34(22-30)91-7/h8-11,13,22,32,35-42,44-63,71-76,78-88H,12,14-21,23-29H2,1-7H3,(H,89,90)/b13-9+/t32-,35+,36+,37+,38+,39+,40-,41+,42-,44+,45+,46+,47+,48-,49-,50-,51+,52+,53-,54+,55+,56-,57+,58+,59-,60-,61-,62-,63-,67-,68+,69-,70-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | REXMRRGNQFSWTA-FFUHOFQXSA-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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