Showing NP-Card for yemuoside YM34 (NP0038223)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 20:58:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:10:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0038223 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | yemuoside YM34 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3Beta-[2-O-(alpha-L-Rhamnopyranosyl)-3-O-(alpha-L-arabinopyranosyl)-alpha-L-arabinopyranosyloxy]-23-hydroxyoleana-12-ene-28-oic acid 6-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl ester belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. yemuoside YM34 is found in Stauntonia chinensis. yemuoside YM34 was first documented in 2009 (Gao, H., et al.). Based on a literature review very few articles have been published on 3beta-[2-O-(alpha-L-Rhamnopyranosyl)-3-O-(alpha-L-arabinopyranosyl)-alpha-L-arabinopyranosyloxy]-23-hydroxyoleana-12-ene-28-oic acid 6-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl ester. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0038223 (yemuoside YM34)
Mrv1652306202122583D
178187 0 0 0 0 999 V2000
1.0222 -0.7451 -4.4096 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3403 -1.9295 -3.5017 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6200 -1.7513 -2.8876 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7091 -2.1580 -3.7110 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9392 -1.7718 -3.0914 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1727 -0.3543 -3.2339 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7409 0.2160 -1.9090 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6364 0.5804 -1.0747 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9917 0.8213 0.2886 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2971 2.1261 0.6878 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7650 2.0530 0.6320 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1380 0.7210 1.1764 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6714 -0.0980 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2278 -0.0392 2.0092 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6255 -1.2509 2.7491 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5637 -0.8049 3.7518 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3846 -0.0199 3.1202 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4902 -1.0593 2.3448 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9319 1.0966 2.1520 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2429 1.8425 1.4745 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4620 2.0265 2.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6418 1.5203 3.5770 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9645 1.7904 4.3024 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8770 3.1418 5.0532 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1460 3.5167 5.8442 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3183 3.8252 4.8935 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8632 4.7863 6.6714 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4943 2.3665 6.8041 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6499 1.0256 6.0938 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4454 0.6175 5.2012 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9727 -0.5767 4.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7534 -1.7507 4.6511 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8187 -0.1749 3.3864 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4822 -1.2534 2.7040 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6734 -1.7135 1.6215 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2866 -2.8164 0.9385 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2950 -3.3973 -0.0844 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2382 -2.7006 -1.3334 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5027 -1.4690 -1.2775 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3544 -0.4105 -0.8530 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6493 0.8286 -0.7397 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6163 1.8733 -0.1645 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0195 3.1670 -0.1219 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0986 1.2662 -2.1061 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2631 2.4271 -2.0095 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2645 0.1488 -2.7445 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9778 0.5264 -4.1007 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9969 -1.1940 -2.7093 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1322 -2.2679 -3.1383 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6195 -2.3903 0.3049 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2886 -3.4976 -0.3109 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5465 -1.7955 1.3727 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6968 -1.2378 0.7129 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8327 -0.7154 2.1930 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6547 -0.3250 3.3068 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2773 0.1416 6.0954 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0687 -0.3263 5.2783 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5212 0.7146 4.2629 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3062 1.7455 5.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5903 -0.3529 1.2565 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5599 -1.7183 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7023 -0.4426 2.3542 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9724 -0.7488 1.7873 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6244 1.3301 -2.1117 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2108 2.1576 -3.1919 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3664 1.4237 -4.5295 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4183 1.9631 -5.4547 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1870 -0.1012 -4.3588 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7330 -0.7461 -5.5636 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7348 -0.8833 -6.5722 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8554 0.3607 -7.2567 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7940 0.3201 -8.3381 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4319 -0.7380 -9.3810 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2170 -0.3725 -10.0474 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2463 -2.0955 -8.7094 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7414 -3.0354 -9.6733 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2802 -2.0051 -7.5268 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2767 -3.2929 -6.8870 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6962 -3.6859 -3.9072 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1806 -4.0067 -5.2331 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2804 -4.2510 -3.7337 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1766 -5.5028 -4.4375 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2239 -3.2702 -4.2540 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0694 -3.8703 -4.0772 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7606 -0.6331 -5.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0401 -0.8615 -4.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0389 0.1877 -3.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6146 -1.9125 -2.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6379 -1.6747 -4.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2254 0.1523 -3.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3292 -0.5597 -1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0702 1.0117 0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6200 2.9333 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6125 2.4180 1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3967 2.9198 1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4358 2.2290 -0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4892 -1.1484 0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4153 -0.0895 -0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7701 0.3070 -0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5043 0.6648 2.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2075 -1.9844 2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4009 -1.7790 3.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1918 -1.6901 4.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0784 -0.2043 4.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4389 -0.6487 1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0154 -1.4686 1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7330 -1.9291 2.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3963 1.8372 2.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0905 2.8315 1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5830 1.3112 0.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2528 2.6169 1.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7231 1.9376 3.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6490 3.9420 4.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0352 3.1259 5.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2146 4.1081 5.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5873 2.9735 4.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0710 4.6587 4.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5944 5.6285 6.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0355 4.6294 7.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7417 5.0808 7.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7166 2.2742 7.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4238 2.5933 7.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5701 1.0593 5.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8337 0.2472 6.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6807 -2.0748 3.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4618 -3.6110 1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6156 -4.4153 -0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2877 -3.4762 0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6497 -1.5832 -0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8200 0.7157 -0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5300 1.9264 -0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9087 1.5902 0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6809 3.7647 0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9255 1.5209 -2.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7255 3.0517 -1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2919 0.0588 -2.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6037 1.4285 -4.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8364 -1.1744 -3.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6691 -3.0761 -3.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4776 -1.6321 -0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8442 -3.6463 -1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9315 -2.5811 2.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0771 -1.9738 0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6910 0.1797 1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2377 0.4614 3.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6012 -0.6920 6.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9694 0.9345 6.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3458 -1.2561 4.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2731 -0.6119 5.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2298 2.0729 5.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5393 2.6560 4.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2467 1.3333 5.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3822 -2.5425 1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7852 -1.7693 -0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5144 -1.9413 0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4797 -1.2242 3.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7976 0.5074 2.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6070 -0.8145 2.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8381 3.0558 -3.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1824 2.5042 -3.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3647 1.6188 -4.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5386 1.4453 -6.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1363 -0.5641 -4.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6904 -1.1561 -6.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7887 1.3145 -8.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7942 0.1400 -7.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2056 -0.7947 -10.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9353 -1.1815 -10.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2159 -2.4808 -8.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4854 -3.8194 -9.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2580 -1.8268 -7.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5625 -3.2756 -6.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3804 -4.1856 -3.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8250 -4.9094 -5.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0875 -4.4634 -2.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2142 -5.6881 -4.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3510 -3.1335 -5.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7290 -3.1422 -4.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
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22 21 2 0 0 0 0
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28 25 1 0 0 0 0
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12 13 1 6 0 0 0
68 66 1 0 0 0 0
17 18 1 6 0 0 0
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23112 1 6 0 0 0
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4 89 1 6 0 0 0
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1 87 1 0 0 0 0
2 88 1 1 0 0 0
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81175 1 1 0 0 0
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66161 1 6 0 0 0
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68163 1 1 0 0 0
6 90 1 6 0 0 0
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27120 1 0 0 0 0
M END
3D MOL for NP0038223 (yemuoside YM34)
RDKit 3D
178187 0 0 0 0 0 0 0 0999 V2000
1.0222 -0.7451 -4.4096 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3403 -1.9295 -3.5017 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6200 -1.7513 -2.8876 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7091 -2.1580 -3.7110 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9392 -1.7718 -3.0914 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1727 -0.3543 -3.2339 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7409 0.2160 -1.9090 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6364 0.5804 -1.0747 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9917 0.8213 0.2886 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2971 2.1261 0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7650 2.0530 0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1380 0.7210 1.1764 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6714 -0.0980 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2278 -0.0392 2.0092 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6255 -1.2509 2.7491 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5637 -0.8049 3.7518 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3846 -0.0199 3.1202 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0038223 (yemuoside YM34)
Mrv1652306202122583D
178187 0 0 0 0 999 V2000
1.0222 -0.7451 -4.4096 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.1727 -0.3543 -3.2339 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.6364 0.5804 -1.0747 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9917 0.8213 0.2886 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2971 2.1261 0.6878 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7650 2.0530 0.6320 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.7606 -0.6331 -5.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0401 -0.8615 -4.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0389 0.1877 -3.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6146 -1.9125 -2.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6379 -1.6747 -4.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2254 0.1523 -3.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3292 -0.5597 -1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0702 1.0117 0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6200 2.9333 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6125 2.4180 1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3967 2.9198 1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4358 2.2290 -0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4892 -1.1484 0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4153 -0.0895 -0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7701 0.3070 -0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5043 0.6648 2.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2075 -1.9844 2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4009 -1.7790 3.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1918 -1.6901 4.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0784 -0.2043 4.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4389 -0.6487 1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0154 -1.4686 1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7330 -1.9291 2.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3963 1.8372 2.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0905 2.8315 1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5830 1.3112 0.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2528 2.6169 1.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7231 1.9376 3.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6490 3.9420 4.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0352 3.1259 5.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2146 4.1081 5.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5873 2.9735 4.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0710 4.6587 4.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5944 5.6285 6.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0355 4.6294 7.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7417 5.0808 7.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7166 2.2742 7.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4238 2.5933 7.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5701 1.0593 5.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8337 0.2472 6.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6807 -2.0748 3.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4618 -3.6110 1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6156 -4.4153 -0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2877 -3.4762 0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6497 -1.5832 -0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8200 0.7157 -0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5300 1.9264 -0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9087 1.5902 0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6809 3.7647 0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9255 1.5209 -2.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7255 3.0517 -1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2919 0.0588 -2.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6037 1.4285 -4.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8364 -1.1744 -3.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6691 -3.0761 -3.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4776 -1.6321 -0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8442 -3.6463 -1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9315 -2.5811 2.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0771 -1.9738 0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6910 0.1797 1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2377 0.4614 3.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6012 -0.6920 6.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9694 0.9345 6.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3458 -1.2561 4.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2731 -0.6119 5.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2298 2.0729 5.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5393 2.6560 4.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2467 1.3333 5.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3822 -2.5425 1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7852 -1.7693 -0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5144 -1.9413 0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4797 -1.2242 3.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7976 0.5074 2.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6070 -0.8145 2.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8381 3.0558 -3.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1824 2.5042 -3.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3647 1.6188 -4.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5386 1.4453 -6.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1363 -0.5641 -4.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6904 -1.1561 -6.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7887 1.3145 -8.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7942 0.1400 -7.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2056 -0.7947 -10.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9353 -1.1815 -10.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2159 -2.4808 -8.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4854 -3.8194 -9.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2580 -1.8268 -7.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5625 -3.2756 -6.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3804 -4.1856 -3.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8250 -4.9094 -5.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0875 -4.4634 -2.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2142 -5.6881 -4.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3510 -3.1335 -5.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7290 -3.1422 -4.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
19 20 1 0 0 0 0
17 58 1 0 0 0 0
22 21 2 0 0 0 0
21 20 1 0 0 0 0
22 58 1 0 0 0 0
22 23 1 0 0 0 0
58 57 1 0 0 0 0
57 56 1 0 0 0 0
56 30 1 0 0 0 0
23 30 1 0 0 0 0
23 24 1 0 0 0 0
30 29 1 0 0 0 0
29 28 1 0 0 0 0
28 25 1 0 0 0 0
25 24 1 0 0 0 0
9 8 1 0 0 0 0
7 6 1 0 0 0 0
60 61 1 6 0 0 0
6 68 1 0 0 0 0
12 13 1 6 0 0 0
68 66 1 0 0 0 0
17 18 1 6 0 0 0
66 65 1 0 0 0 0
23112 1 6 0 0 0
65 64 1 0 0 0 0
64 7 1 0 0 0 0
60 62 1 0 0 0 0
66 67 1 0 0 0 0
58 59 1 1 0 0 0
68 69 1 0 0 0 0
6 5 1 0 0 0 0
10 9 1 0 0 0 0
25 26 1 6 0 0 0
81 82 1 0 0 0 0
30 31 1 6 0 0 0
73 74 1 0 0 0 0
19108 1 1 0 0 0
83 84 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
4 5 1 0 0 0 0
14100 1 1 0 0 0
70 69 1 0 0 0 0
70 77 1 0 0 0 0
77 75 1 0 0 0 0
75 73 1 0 0 0 0
73 72 1 0 0 0 0
72 71 1 0 0 0 0
71 70 1 0 0 0 0
75 76 1 0 0 0 0
77 78 1 0 0 0 0
83 81 1 0 0 0 0
81 79 1 0 0 0 0
39 48 1 0 0 0 0
48 46 1 0 0 0 0
46 44 1 0 0 0 0
44 41 1 0 0 0 0
41 40 1 0 0 0 0
40 39 1 0 0 0 0
44 45 1 0 0 0 0
46 47 1 0 0 0 0
48 49 1 0 0 0 0
79 4 1 0 0 0 0
42 43 1 0 0 0 0
4 3 1 0 0 0 0
3 2 1 0 0 0 0
2 83 1 0 0 0 0
10 11 1 0 0 0 0
9 60 1 0 0 0 0
60 14 1 0 0 0 0
12 11 1 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
14 15 1 0 0 0 0
34 54 1 0 0 0 0
54 52 1 0 0 0 0
52 50 1 0 0 0 0
50 36 1 0 0 0 0
36 35 1 0 0 0 0
35 34 1 0 0 0 0
50 51 1 0 0 0 0
52 53 1 0 0 0 0
54 55 1 0 0 0 0
37 38 1 0 0 0 0
15 16 1 0 0 0 0
79 80 1 0 0 0 0
16 17 1 0 0 0 0
62 63 1 0 0 0 0
19 17 1 0 0 0 0
25 27 1 0 0 0 0
2 1 1 0 0 0 0
7 8 1 0 0 0 0
41 42 1 0 0 0 0
39 38 1 0 0 0 0
36 37 1 0 0 0 0
34 33 1 0 0 0 0
78172 1 0 0 0 0
74168 1 0 0 0 0
76170 1 0 0 0 0
70164 1 1 0 0 0
73167 1 6 0 0 0
75169 1 1 0 0 0
77171 1 6 0 0 0
72165 1 0 0 0 0
72166 1 0 0 0 0
82176 1 0 0 0 0
83177 1 6 0 0 0
4 89 1 6 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
2 88 1 1 0 0 0
79173 1 1 0 0 0
81175 1 1 0 0 0
84178 1 0 0 0 0
7 91 1 1 0 0 0
66161 1 6 0 0 0
67162 1 0 0 0 0
68163 1 1 0 0 0
6 90 1 6 0 0 0
65159 1 0 0 0 0
65160 1 0 0 0 0
10 93 1 0 0 0 0
10 94 1 0 0 0 0
9 92 1 6 0 0 0
11 95 1 0 0 0 0
11 96 1 0 0 0 0
15101 1 0 0 0 0
15102 1 0 0 0 0
16103 1 0 0 0 0
16104 1 0 0 0 0
21111 1 0 0 0 0
20109 1 0 0 0 0
20110 1 0 0 0 0
57148 1 0 0 0 0
57149 1 0 0 0 0
56146 1 0 0 0 0
56147 1 0 0 0 0
29123 1 0 0 0 0
29124 1 0 0 0 0
28121 1 0 0 0 0
28122 1 0 0 0 0
24113 1 0 0 0 0
24114 1 0 0 0 0
61153 1 0 0 0 0
61154 1 0 0 0 0
61155 1 0 0 0 0
13 97 1 0 0 0 0
13 98 1 0 0 0 0
13 99 1 0 0 0 0
18105 1 0 0 0 0
18106 1 0 0 0 0
18107 1 0 0 0 0
62156 1 0 0 0 0
62157 1 0 0 0 0
59150 1 0 0 0 0
59151 1 0 0 0 0
59152 1 0 0 0 0
26115 1 0 0 0 0
26116 1 0 0 0 0
26117 1 0 0 0 0
45135 1 0 0 0 0
39129 1 1 0 0 0
44134 1 6 0 0 0
46136 1 1 0 0 0
47137 1 0 0 0 0
48138 1 6 0 0 0
49139 1 0 0 0 0
42131 1 0 0 0 0
42132 1 0 0 0 0
41130 1 1 0 0 0
43133 1 0 0 0 0
34125 1 1 0 0 0
50140 1 6 0 0 0
51141 1 0 0 0 0
52142 1 1 0 0 0
53143 1 0 0 0 0
54144 1 6 0 0 0
55145 1 0 0 0 0
37127 1 0 0 0 0
37128 1 0 0 0 0
36126 1 1 0 0 0
80174 1 0 0 0 0
63158 1 0 0 0 0
27118 1 0 0 0 0
27119 1 0 0 0 0
27120 1 0 0 0 0
M END
> <DATABASE_ID>
NP0038223
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC(=O)[C@@]34C([H])([H])C([H])([H])[C@@]5(C(=C([H])C([H])([H])[C@]6([H])[C@@]7(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]8([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[C@]9([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]9([H])O[H])[C@@]8([H])O[C@]8([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]8([H])O[H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@]7([H])C([H])([H])C([H])([H])[C@@]56C([H])([H])[H])[C@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C4([H])[H])C([H])([H])[H])[C@]([H])(O[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/C58H94O26/c1-24-34(63)38(67)43(72)49(78-24)83-46-45(82-48-41(70)35(64)27(61)20-75-48)28(62)21-76-51(46)81-33-11-12-54(4)31(55(33,5)23-60)10-13-57(7)32(54)9-8-25-26-18-53(2,3)14-16-58(26,17-15-56(25,57)6)52(74)84-50-44(73)40(69)37(66)30(80-50)22-77-47-42(71)39(68)36(65)29(19-59)79-47/h8,24,26-51,59-73H,9-23H2,1-7H3/t24-,26-,27-,28-,29+,30+,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44+,45-,46+,47+,48-,49-,50-,51-,54-,55-,56+,57+,58-/m0/s1
> <INCHI_KEY>
HWAUBZLRFXRFQC-UVWHXMAOSA-N
> <FORMULA>
C58H94O26
> <MOLECULAR_WEIGHT>
1207.364
> <EXACT_MASS>
1206.603333147
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
178
> <JCHEM_AVERAGE_POLARIZABILITY>
125.12257613577324
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-5-hydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,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-carboxylate
> <ALOGPS_LOGP>
0.19
> <JCHEM_LOGP>
-1.7297685486666687
> <ALOGPS_LOGS>
-2.90
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.093461549342901
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.674133721349131
> <JCHEM_PKA_STRONGEST_BASIC>
-3.672686770855928
> <JCHEM_POLAR_SURFACE_AREA>
412.8200000000001
> <JCHEM_REFRACTIVITY>
284.01489999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.50e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-5-hydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0038223 (yemuoside YM34)
RDKit 3D
178187 0 0 0 0 0 0 0 0999 V2000
1.0222 -0.7451 -4.4096 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3403 -1.9295 -3.5017 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6200 -1.7513 -2.8876 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7091 -2.1580 -3.7110 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9392 -1.7718 -3.0914 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1727 -0.3543 -3.2339 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7409 0.2160 -1.9090 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6364 0.5804 -1.0747 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9917 0.8213 0.2886 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2971 2.1261 0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7650 2.0530 0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1380 0.7210 1.1764 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6714 -0.0980 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2278 -0.0392 2.0092 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6255 -1.2509 2.7491 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5637 -0.8049 3.7518 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3846 -0.0199 3.1202 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4902 -1.0593 2.3448 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9319 1.0966 2.1520 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2429 1.8425 1.4745 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4620 2.0265 2.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6418 1.5203 3.5770 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9645 1.7904 4.3024 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8770 3.1418 5.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1460 3.5167 5.8442 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3183 3.8252 4.8935 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8632 4.7863 6.6714 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4943 2.3665 6.8041 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6499 1.0256 6.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4454 0.6175 5.2012 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9727 -0.5767 4.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7534 -1.7507 4.6511 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8187 -0.1749 3.3864 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4822 -1.2534 2.7040 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6734 -1.7135 1.6215 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2866 -2.8164 0.9385 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2950 -3.3973 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2382 -2.7006 -1.3334 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5027 -1.4690 -1.2775 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3544 -0.4105 -0.8530 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6493 0.8286 -0.7397 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6163 1.8733 -0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0195 3.1670 -0.1219 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0986 1.2662 -2.1061 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2631 2.4271 -2.0095 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2645 0.1488 -2.7445 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9778 0.5264 -4.1007 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9969 -1.1940 -2.7093 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1322 -2.2679 -3.1383 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6195 -2.3903 0.3049 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2886 -3.4976 -0.3109 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5465 -1.7955 1.3727 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6968 -1.2378 0.7129 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8327 -0.7154 2.1930 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6547 -0.3250 3.3068 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2773 0.1416 6.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0687 -0.3263 5.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5212 0.7146 4.2629 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3062 1.7455 5.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5903 -0.3529 1.2565 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5599 -1.7183 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0038223 (yemuoside YM34)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 1.022 -0.745 -4.410 0.00 0.00 C+0 HETATM 2 C UNK 0 1.340 -1.930 -3.502 0.00 0.00 C+0 HETATM 3 O UNK 0 2.620 -1.751 -2.888 0.00 0.00 O+0 HETATM 4 C UNK 0 3.709 -2.158 -3.711 0.00 0.00 C+0 HETATM 5 O UNK 0 4.939 -1.772 -3.091 0.00 0.00 O+0 HETATM 6 C UNK 0 5.173 -0.354 -3.234 0.00 0.00 C+0 HETATM 7 C UNK 0 5.741 0.216 -1.909 0.00 0.00 C+0 HETATM 8 O UNK 0 4.636 0.580 -1.075 0.00 0.00 O+0 HETATM 9 C UNK 0 4.992 0.821 0.289 0.00 0.00 C+0 HETATM 10 C UNK 0 4.297 2.126 0.688 0.00 0.00 C+0 HETATM 11 C UNK 0 2.765 2.053 0.632 0.00 0.00 C+0 HETATM 12 C UNK 0 2.138 0.721 1.176 0.00 0.00 C+0 HETATM 13 C UNK 0 1.671 -0.098 -0.050 0.00 0.00 C+0 HETATM 14 C UNK 0 3.228 -0.039 2.009 0.00 0.00 C+0 HETATM 15 C UNK 0 2.626 -1.251 2.749 0.00 0.00 C+0 HETATM 16 C UNK 0 1.564 -0.805 3.752 0.00 0.00 C+0 HETATM 17 C UNK 0 0.385 -0.020 3.120 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.490 -1.059 2.345 0.00 0.00 C+0 HETATM 19 C UNK 0 0.932 1.097 2.152 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.243 1.843 1.474 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.462 2.026 2.338 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.642 1.520 3.577 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.965 1.790 4.302 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.877 3.142 5.053 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.146 3.517 5.844 0.00 0.00 C+0 HETATM 26 C UNK 0 -5.318 3.825 4.894 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.863 4.786 6.671 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.494 2.366 6.804 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.650 1.026 6.094 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.445 0.618 5.201 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.973 -0.577 4.376 0.00 0.00 C+0 HETATM 32 O UNK 0 -3.753 -1.751 4.651 0.00 0.00 O+0 HETATM 33 O UNK 0 -4.819 -0.175 3.386 0.00 0.00 O+0 HETATM 34 C UNK 0 -5.482 -1.253 2.704 0.00 0.00 C+0 HETATM 35 O UNK 0 -4.673 -1.714 1.621 0.00 0.00 O+0 HETATM 36 C UNK 0 -5.287 -2.816 0.939 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.295 -3.397 -0.084 0.00 0.00 C+0 HETATM 38 O UNK 0 -4.238 -2.701 -1.333 0.00 0.00 O+0 HETATM 39 C UNK 0 -3.503 -1.469 -1.278 0.00 0.00 C+0 HETATM 40 O UNK 0 -4.354 -0.411 -0.853 0.00 0.00 O+0 HETATM 41 C UNK 0 -3.649 0.829 -0.740 0.00 0.00 C+0 HETATM 42 C UNK 0 -4.616 1.873 -0.165 0.00 0.00 C+0 HETATM 43 O UNK 0 -4.019 3.167 -0.122 0.00 0.00 O+0 HETATM 44 C UNK 0 -3.099 1.266 -2.106 0.00 0.00 C+0 HETATM 45 O UNK 0 -2.263 2.427 -2.010 0.00 0.00 O+0 HETATM 46 C UNK 0 -2.264 0.149 -2.744 0.00 0.00 C+0 HETATM 47 O UNK 0 -1.978 0.526 -4.101 0.00 0.00 O+0 HETATM 48 C UNK 0 -2.997 -1.194 -2.709 0.00 0.00 C+0 HETATM 49 O UNK 0 -2.132 -2.268 -3.138 0.00 0.00 O+0 HETATM 50 C UNK 0 -6.620 -2.390 0.305 0.00 0.00 C+0 HETATM 51 O UNK 0 -7.289 -3.498 -0.311 0.00 0.00 O+0 HETATM 52 C UNK 0 -7.547 -1.796 1.373 0.00 0.00 C+0 HETATM 53 O UNK 0 -8.697 -1.238 0.713 0.00 0.00 O+0 HETATM 54 C UNK 0 -6.833 -0.715 2.193 0.00 0.00 C+0 HETATM 55 O UNK 0 -7.655 -0.325 3.307 0.00 0.00 O+0 HETATM 56 C UNK 0 -2.277 0.142 6.095 0.00 0.00 C+0 HETATM 57 C UNK 0 -1.069 -0.326 5.278 0.00 0.00 C+0 HETATM 58 C UNK 0 -0.521 0.715 4.263 0.00 0.00 C+0 HETATM 59 C UNK 0 0.306 1.746 5.096 0.00 0.00 C+0 HETATM 60 C UNK 0 4.590 -0.353 1.256 0.00 0.00 C+0 HETATM 61 C UNK 0 4.560 -1.718 0.532 0.00 0.00 C+0 HETATM 62 C UNK 0 5.702 -0.443 2.354 0.00 0.00 C+0 HETATM 63 O UNK 0 6.972 -0.749 1.787 0.00 0.00 O+0 HETATM 64 O UNK 0 6.624 1.330 -2.112 0.00 0.00 O+0 HETATM 65 C UNK 0 6.211 2.158 -3.192 0.00 0.00 C+0 HETATM 66 C UNK 0 6.366 1.424 -4.529 0.00 0.00 C+0 HETATM 67 O UNK 0 5.418 1.963 -5.455 0.00 0.00 O+0 HETATM 68 C UNK 0 6.187 -0.101 -4.359 0.00 0.00 C+0 HETATM 69 O UNK 0 5.733 -0.746 -5.564 0.00 0.00 O+0 HETATM 70 C UNK 0 6.735 -0.883 -6.572 0.00 0.00 C+0 HETATM 71 O UNK 0 6.855 0.361 -7.257 0.00 0.00 O+0 HETATM 72 C UNK 0 7.794 0.320 -8.338 0.00 0.00 C+0 HETATM 73 C UNK 0 7.432 -0.738 -9.381 0.00 0.00 C+0 HETATM 74 O UNK 0 6.217 -0.373 -10.047 0.00 0.00 O+0 HETATM 75 C UNK 0 7.246 -2.095 -8.709 0.00 0.00 C+0 HETATM 76 O UNK 0 6.741 -3.035 -9.673 0.00 0.00 O+0 HETATM 77 C UNK 0 6.280 -2.005 -7.527 0.00 0.00 C+0 HETATM 78 O UNK 0 6.277 -3.293 -6.887 0.00 0.00 O+0 HETATM 79 C UNK 0 3.696 -3.686 -3.907 0.00 0.00 C+0 HETATM 80 O UNK 0 4.181 -4.007 -5.233 0.00 0.00 O+0 HETATM 81 C UNK 0 2.280 -4.251 -3.734 0.00 0.00 C+0 HETATM 82 O UNK 0 2.177 -5.503 -4.438 0.00 0.00 O+0 HETATM 83 C UNK 0 1.224 -3.270 -4.254 0.00 0.00 C+0 HETATM 84 O UNK 0 -0.069 -3.870 -4.077 0.00 0.00 O+0 HETATM 85 H UNK 0 1.761 -0.633 -5.210 0.00 0.00 H+0 HETATM 86 H UNK 0 0.040 -0.862 -4.874 0.00 0.00 H+0 HETATM 87 H UNK 0 1.039 0.188 -3.836 0.00 0.00 H+0 HETATM 88 H UNK 0 0.615 -1.913 -2.680 0.00 0.00 H+0 HETATM 89 H UNK 0 3.638 -1.675 -4.692 0.00 0.00 H+0 HETATM 90 H UNK 0 4.225 0.152 -3.468 0.00 0.00 H+0 HETATM 91 H UNK 0 6.329 -0.560 -1.408 0.00 0.00 H+0 HETATM 92 H UNK 0 6.070 1.012 0.347 0.00 0.00 H+0 HETATM 93 H UNK 0 4.620 2.933 0.018 0.00 0.00 H+0 HETATM 94 H UNK 0 4.612 2.418 1.697 0.00 0.00 H+0 HETATM 95 H UNK 0 2.397 2.920 1.194 0.00 0.00 H+0 HETATM 96 H UNK 0 2.436 2.229 -0.401 0.00 0.00 H+0 HETATM 97 H UNK 0 1.489 -1.148 0.173 0.00 0.00 H+0 HETATM 98 H UNK 0 2.415 -0.090 -0.846 0.00 0.00 H+0 HETATM 99 H UNK 0 0.770 0.307 -0.513 0.00 0.00 H+0 HETATM 100 H UNK 0 3.504 0.665 2.812 0.00 0.00 H+0 HETATM 101 H UNK 0 2.208 -1.984 2.054 0.00 0.00 H+0 HETATM 102 H UNK 0 3.401 -1.779 3.314 0.00 0.00 H+0 HETATM 103 H UNK 0 1.192 -1.690 4.283 0.00 0.00 H+0 HETATM 104 H UNK 0 2.078 -0.204 4.506 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.439 -0.649 1.990 0.00 0.00 H+0 HETATM 106 H UNK 0 0.015 -1.469 1.474 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.733 -1.929 2.963 0.00 0.00 H+0 HETATM 108 H UNK 0 1.396 1.837 2.817 0.00 0.00 H+0 HETATM 109 H UNK 0 0.091 2.832 1.141 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.583 1.311 0.583 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.253 2.617 1.879 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.723 1.938 3.522 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.649 3.942 4.335 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.035 3.126 5.752 0.00 0.00 H+0 HETATM 115 H UNK 0 -6.215 4.108 5.457 0.00 0.00 H+0 HETATM 116 H UNK 0 -5.587 2.974 4.262 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.071 4.659 4.226 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.594 5.628 6.024 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.035 4.629 7.372 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.742 5.081 7.256 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.717 2.274 7.573 0.00 0.00 H+0 HETATM 122 H UNK 0 -5.424 2.593 7.342 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.570 1.059 5.497 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.834 0.247 6.847 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.681 -2.075 3.406 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.462 -3.611 1.677 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.616 -4.415 -0.333 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.288 -3.476 0.342 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.650 -1.583 -0.595 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.820 0.716 -0.032 0.00 0.00 H+0 HETATM 131 H UNK 0 -5.530 1.926 -0.767 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.909 1.590 0.852 0.00 0.00 H+0 HETATM 133 H UNK 0 -4.681 3.765 0.275 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.926 1.521 -2.781 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.725 3.052 -1.407 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.292 0.059 -2.245 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.604 1.429 -4.040 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.836 -1.174 -3.416 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.669 -3.076 -3.002 0.00 0.00 H+0 HETATM 140 H UNK 0 -6.478 -1.632 -0.472 0.00 0.00 H+0 HETATM 141 H UNK 0 -6.844 -3.646 -1.168 0.00 0.00 H+0 HETATM 142 H UNK 0 -7.931 -2.581 2.035 0.00 0.00 H+0 HETATM 143 H UNK 0 -9.077 -1.974 0.196 0.00 0.00 H+0 HETATM 144 H UNK 0 -6.691 0.180 1.577 0.00 0.00 H+0 HETATM 145 H UNK 0 -7.238 0.461 3.700 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.601 -0.692 6.733 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.969 0.935 6.785 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.346 -1.256 4.781 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.273 -0.612 5.979 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.230 2.073 5.991 0.00 0.00 H+0 HETATM 151 H UNK 0 0.539 2.656 4.533 0.00 0.00 H+0 HETATM 152 H UNK 0 1.247 1.333 5.466 0.00 0.00 H+0 HETATM 153 H UNK 0 4.382 -2.543 1.231 0.00 0.00 H+0 HETATM 154 H UNK 0 3.785 -1.769 -0.235 0.00 0.00 H+0 HETATM 155 H UNK 0 5.514 -1.941 0.046 0.00 0.00 H+0 HETATM 156 H UNK 0 5.480 -1.224 3.086 0.00 0.00 H+0 HETATM 157 H UNK 0 5.798 0.507 2.892 0.00 0.00 H+0 HETATM 158 H UNK 0 7.607 -0.815 2.522 0.00 0.00 H+0 HETATM 159 H UNK 0 6.838 3.056 -3.194 0.00 0.00 H+0 HETATM 160 H UNK 0 5.182 2.504 -3.028 0.00 0.00 H+0 HETATM 161 H UNK 0 7.365 1.619 -4.938 0.00 0.00 H+0 HETATM 162 H UNK 0 5.539 1.445 -6.280 0.00 0.00 H+0 HETATM 163 H UNK 0 7.136 -0.564 -4.056 0.00 0.00 H+0 HETATM 164 H UNK 0 7.690 -1.156 -6.106 0.00 0.00 H+0 HETATM 165 H UNK 0 7.789 1.315 -8.796 0.00 0.00 H+0 HETATM 166 H UNK 0 8.794 0.140 -7.928 0.00 0.00 H+0 HETATM 167 H UNK 0 8.206 -0.795 -10.154 0.00 0.00 H+0 HETATM 168 H UNK 0 5.935 -1.182 -10.522 0.00 0.00 H+0 HETATM 169 H UNK 0 8.216 -2.481 -8.370 0.00 0.00 H+0 HETATM 170 H UNK 0 6.485 -3.819 -9.144 0.00 0.00 H+0 HETATM 171 H UNK 0 5.258 -1.827 -7.883 0.00 0.00 H+0 HETATM 172 H UNK 0 5.563 -3.276 -6.207 0.00 0.00 H+0 HETATM 173 H UNK 0 4.380 -4.186 -3.212 0.00 0.00 H+0 HETATM 174 H UNK 0 3.825 -4.909 -5.395 0.00 0.00 H+0 HETATM 175 H UNK 0 2.087 -4.463 -2.675 0.00 0.00 H+0 HETATM 176 H UNK 0 1.214 -5.688 -4.459 0.00 0.00 H+0 HETATM 177 H UNK 0 1.351 -3.134 -5.335 0.00 0.00 H+0 HETATM 178 H UNK 0 -0.729 -3.142 -4.033 0.00 0.00 H+0 CONECT 1 2 85 86 87 CONECT 2 3 83 1 88 CONECT 3 4 2 CONECT 4 5 79 3 89 CONECT 5 6 4 CONECT 6 7 68 5 90 CONECT 7 6 64 8 91 CONECT 8 9 7 CONECT 9 8 10 60 92 CONECT 10 9 11 93 94 CONECT 11 10 12 95 96 CONECT 12 13 11 14 19 CONECT 13 12 97 98 99 CONECT 14 100 60 12 15 CONECT 15 14 16 101 102 CONECT 16 15 17 103 104 CONECT 17 58 18 16 19 CONECT 18 17 105 106 107 CONECT 19 20 108 12 17 CONECT 20 19 21 109 110 CONECT 21 22 20 111 CONECT 22 21 58 23 CONECT 23 22 30 24 112 CONECT 24 23 25 113 114 CONECT 25 28 24 26 27 CONECT 26 25 115 116 117 CONECT 27 25 118 119 120 CONECT 28 29 25 121 122 CONECT 29 30 28 123 124 CONECT 30 56 23 29 31 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 CONECT 34 54 35 33 125 CONECT 35 36 34 CONECT 36 50 35 37 126 CONECT 37 38 36 127 128 CONECT 38 37 39 CONECT 39 48 40 38 129 CONECT 40 41 39 CONECT 41 44 40 42 130 CONECT 42 43 41 131 132 CONECT 43 42 133 CONECT 44 46 41 45 134 CONECT 45 44 135 CONECT 46 48 44 47 136 CONECT 47 46 137 CONECT 48 39 46 49 138 CONECT 49 48 139 CONECT 50 52 36 51 140 CONECT 51 50 141 CONECT 52 54 50 53 142 CONECT 53 52 143 CONECT 54 34 52 55 144 CONECT 55 54 145 CONECT 56 57 30 146 147 CONECT 57 58 56 148 149 CONECT 58 17 22 57 59 CONECT 59 58 150 151 152 CONECT 60 61 62 9 14 CONECT 61 60 153 154 155 CONECT 62 60 63 156 157 CONECT 63 62 158 CONECT 64 65 7 CONECT 65 66 64 159 160 CONECT 66 68 65 67 161 CONECT 67 66 162 CONECT 68 6 66 69 163 CONECT 69 68 70 CONECT 70 69 77 71 164 CONECT 71 72 70 CONECT 72 73 71 165 166 CONECT 73 74 75 72 167 CONECT 74 73 168 CONECT 75 77 73 76 169 CONECT 76 75 170 CONECT 77 70 75 78 171 CONECT 78 77 172 CONECT 79 81 4 80 173 CONECT 80 79 174 CONECT 81 82 83 79 175 CONECT 82 81 176 CONECT 83 84 81 2 177 CONECT 84 83 178 CONECT 85 1 CONECT 86 1 CONECT 87 1 CONECT 88 2 CONECT 89 4 CONECT 90 6 CONECT 91 7 CONECT 92 9 CONECT 93 10 CONECT 94 10 CONECT 95 11 CONECT 96 11 CONECT 97 13 CONECT 98 13 CONECT 99 13 CONECT 100 14 CONECT 101 15 CONECT 102 15 CONECT 103 16 CONECT 104 16 CONECT 105 18 CONECT 106 18 CONECT 107 18 CONECT 108 19 CONECT 109 20 CONECT 110 20 CONECT 111 21 CONECT 112 23 CONECT 113 24 CONECT 114 24 CONECT 115 26 CONECT 116 26 CONECT 117 26 CONECT 118 27 CONECT 119 27 CONECT 120 27 CONECT 121 28 CONECT 122 28 CONECT 123 29 CONECT 124 29 CONECT 125 34 CONECT 126 36 CONECT 127 37 CONECT 128 37 CONECT 129 39 CONECT 130 41 CONECT 131 42 CONECT 132 42 CONECT 133 43 CONECT 134 44 CONECT 135 45 CONECT 136 46 CONECT 137 47 CONECT 138 48 CONECT 139 49 CONECT 140 50 CONECT 141 51 CONECT 142 52 CONECT 143 53 CONECT 144 54 CONECT 145 55 CONECT 146 56 CONECT 147 56 CONECT 148 57 CONECT 149 57 CONECT 150 59 CONECT 151 59 CONECT 152 59 CONECT 153 61 CONECT 154 61 CONECT 155 61 CONECT 156 62 CONECT 157 62 CONECT 158 63 CONECT 159 65 CONECT 160 65 CONECT 161 66 CONECT 162 67 CONECT 163 68 CONECT 164 70 CONECT 165 72 CONECT 166 72 CONECT 167 73 CONECT 168 74 CONECT 169 75 CONECT 170 76 CONECT 171 77 CONECT 172 78 CONECT 173 79 CONECT 174 80 CONECT 175 81 CONECT 176 82 CONECT 177 83 CONECT 178 84 MASTER 0 0 0 0 0 0 0 0 178 0 374 0 END SMILES for NP0038223 (yemuoside YM34)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC(=O)[C@@]34C([H])([H])C([H])([H])[C@@]5(C(=C([H])C([H])([H])[C@]6([H])[C@@]7(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]8([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[C@]9([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]9([H])O[H])[C@@]8([H])O[C@]8([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]8([H])O[H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@]7([H])C([H])([H])C([H])([H])[C@@]56C([H])([H])[H])[C@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C4([H])[H])C([H])([H])[H])[C@]([H])(O[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 NP0038223 (yemuoside YM34)InChI=1S/C58H94O26/c1-24-34(63)38(67)43(72)49(78-24)83-46-45(82-48-41(70)35(64)27(61)20-75-48)28(62)21-76-51(46)81-33-11-12-54(4)31(55(33,5)23-60)10-13-57(7)32(54)9-8-25-26-18-53(2,3)14-16-58(26,17-15-56(25,57)6)52(74)84-50-44(73)40(69)37(66)30(80-50)22-77-47-42(71)39(68)36(65)29(19-59)79-47/h8,24,26-51,59-73H,9-23H2,1-7H3/t24-,26-,27-,28-,29+,30+,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44+,45-,46+,47+,48-,49-,50-,51-,54-,55-,56+,57+,58-/m0/s1 3D Structure for NP0038223 (yemuoside YM34) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C58H94O26 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1207.3640 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1206.60333 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-5-hydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,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-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-5-hydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC(=O)[C@@]34C([H])([H])C([H])([H])[C@@]5(C(=C([H])C([H])([H])[C@]6([H])[C@@]7(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]8([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[C@]9([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]9([H])O[H])[C@@]8([H])O[C@]8([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]8([H])O[H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@]7([H])C([H])([H])C([H])([H])[C@@]56C([H])([H])[H])[C@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C4([H])[H])C([H])([H])[H])[C@]([H])(O[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/C58H94O26/c1-24-34(63)38(67)43(72)49(78-24)83-46-45(82-48-41(70)35(64)27(61)20-75-48)28(62)21-76-51(46)81-33-11-12-54(4)31(55(33,5)23-60)10-13-57(7)32(54)9-8-25-26-18-53(2,3)14-16-58(26,17-15-56(25,57)6)52(74)84-50-44(73)40(69)37(66)30(80-50)22-77-47-42(71)39(68)36(65)29(19-59)79-47/h8,24,26-51,59-73H,9-23H2,1-7H3/t24-,26-,27-,28-,29+,30+,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44+,45-,46+,47+,48-,49-,50-,51-,54-,55-,56+,57+,58-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HWAUBZLRFXRFQC-UVWHXMAOSA-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 triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Terpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpene saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 44139127 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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