Showing NP-Card for yemuoside YM21 (NP0037458)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 20:22:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:09:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0037458 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | yemuoside YM21 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | yemuoside YM21 is found in Stauntonia chinensis. yemuoside YM21 was first documented in 2008 (Hao, G.,et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0037458 (yemuoside YM21)
Mrv1652306202122223D
192202 0 0 0 0 999 V2000
0.8753 -6.8800 3.8886 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0037458 (yemuoside YM21)
RDKit 3D
192202 0 0 0 0 0 0 0 0999 V2000
0.8753 -6.8800 3.8886 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2711 -6.2594 3.5724 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6145 -6.8260 3.9498 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6877 -5.7303 4.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1497 -4.4017 4.6368 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7631 -4.7289 6.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4660 -5.4167 6.8291 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5947 -4.1658 6.4944 O 0 0 0 0 0 0 0 0 0 0 0 0
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11100 1 1
M END
3D SDF for NP0037458 (yemuoside YM21)
Mrv1652306202122223D
192202 0 0 0 0 999 V2000
0.8753 -6.8800 3.8886 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.9917 -3.4412 7.6370 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1201 -2.2441 6.6847 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.0195 -1.3764 4.0165 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7576 -2.1223 3.0379 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9005 -3.6071 3.4165 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9916 -3.8367 4.2965 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0910 -1.4372 2.6595 C 0 0 1 0 0 0 0 0 0 0 0 0
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5.9562 -0.7953 0.4952 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.3689 6.4011 -5.0751 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0213 7.2068 -6.0808 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6278 6.8252 -7.4065 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3455 7.3671 -7.6943 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1009 7.0642 -9.0227 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8748 7.5522 -10.0985 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8877 8.9851 -10.1309 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2889 7.0497 -9.8081 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2096 7.6686 -10.7213 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6943 7.3692 -8.3701 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9797 6.7690 -8.1093 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3498 5.3588 -4.5138 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8460 4.5784 -5.6237 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8959 3.6782 -5.2664 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3567 2.4003 -4.9196 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6943 1.7360 -6.0018 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1796 0.4039 -5.4655 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6306 1.5345 -7.2013 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9266 0.9679 -8.3121 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2217 2.8814 -7.6303 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1930 2.6506 -8.6691 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8874 3.5780 -6.4442 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0711 2.8584 -6.0652 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5271 2.8232 -0.6656 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7663 4.0802 0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8104 2.6514 -1.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2776 1.5135 0.1710 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4237 1.1155 1.1231 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2694 -0.3325 1.5994 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9168 -0.6643 2.2957 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9425 -0.0120 3.7106 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9726 -3.8515 3.7614 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3161 -4.9322 2.8642 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8434 -6.4654 3.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8773 -7.8281 4.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5471 -7.3423 4.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9230 -7.5705 3.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0666 -5.5574 3.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5429 -6.1124 4.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0840 -4.3300 8.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7342 -3.2820 8.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9067 -1.3160 7.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3987 -2.3261 5.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2126 -0.2361 5.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1019 -2.1147 2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0827 -4.2020 2.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9840 -3.9649 3.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8983 -4.7467 4.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8733 -2.1878 2.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1704 -1.8568 0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8652 0.6065 0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3456 -1.2928 1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0367 -1.5780 0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5490 -2.4058 0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7620 -1.5538 -1.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6640 0.0520 -3.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9045 1.3774 -1.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6122 -0.4160 -3.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8800 0.7672 -0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8669 -1.1687 -1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0396 0.5659 3.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1276 0.0912 2.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7707 -1.7704 5.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5277 0.3528 5.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8732 -4.8327 5.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0810 -3.9859 6.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3968 -5.8548 8.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2321 -7.0371 7.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1062 -6.5538 7.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4281 -7.3415 9.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9173 -2.4868 5.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1136 -3.7619 5.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2844 -3.7465 2.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6220 -2.2007 3.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7038 -4.0997 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1055 -2.6972 0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8392 -2.9054 0.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7156 -1.9403 3.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4027 -0.3863 1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0626 0.3679 2.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7571 -0.6682 0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6824 2.7396 2.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0840 2.1075 2.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2744 3.3870 1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7224 0.8545 -0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2026 1.7437 0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8191 3.8669 -0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1670 3.0066 -1.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3636 2.2217 -2.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3111 3.5555 -3.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3040 6.8977 -2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4087 6.6372 -1.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0142 7.8737 -4.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1775 8.6530 -4.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4947 5.8901 -5.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5958 5.7304 -7.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0719 7.5542 -9.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2541 5.9815 -9.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5462 7.2225 -11.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6555 9.2215 -10.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3487 5.9683 -9.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0993 7.4803 -10.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8250 8.4505 -8.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1430 6.9524 -7.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2145 5.8822 -4.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4464 4.0473 -4.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8185 2.3252 -6.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5268 0.5692 -4.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0077 -0.2230 -5.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6166 -0.1472 -6.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4397 0.8398 -6.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5762 0.9477 -9.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4335 3.5084 -8.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4203 3.5234 -9.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2162 4.5771 -6.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4729 2.5322 -6.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8605 4.4364 0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5244 3.9028 0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1288 4.9162 -0.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7605 1.7434 -2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7142 2.5984 -0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9541 3.4989 -2.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2552 0.7178 -0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5023 1.7915 1.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3885 1.1734 0.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1127 -0.5636 2.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4033 -0.9561 0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7476 -0.4142 4.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0091 -0.1584 4.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1323 1.0594 3.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1682 -3.5513 4.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6935 -4.6071 2.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8614 -5.0594 1.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
73 81 1 0 0 0 0
73 72 1 0 0 0 0
62 69 1 0 0 0 0
69 67 1 0 0 0 0
67 65 1 0 0 0 0
65 64 1 0 0 0 0
64 63 1 0 0 0 0
63 62 1 0 0 0 0
65 66 1 0 0 0 0
67 68 1 0 0 0 0
69 70 1 0 0 0 0
75 76 1 0 0 0 0
77 78 1 0 0 0 0
29 27 1 0 0 0 0
27 25 1 0 0 0 0
4 3 1 0 0 0 0
3 2 1 0 0 0 0
2 92 1 0 0 0 0
2 1 2 3 0 0 0
48 47 1 0 0 0 0
5 6 1 1 0 0 0
89 43 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
49 48 1 0 0 0 0
52 53 1 0 0 0 0
43 44 1 6 0 0 0
53 54 1 0 0 0 0
83 84 1 1 0 0 0
49 50 1 1 0 0 0
52 51 1 0 0 0 0
89 90 1 1 0 0 0
53 83 1 0 0 0 0
45 43 1 0 0 0 0
83 86 1 0 0 0 0
49 51 1 0 0 0 0
49 86 1 0 0 0 0
45 91 1 0 0 0 0
43 42 1 0 0 0 0
42 41 1 0 0 0 0
41 5 1 0 0 0 0
91 5 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
6 7 2 0 0 0 0
88 89 1 0 0 0 0
48 89 1 0 0 0 0
91 92 1 0 0 0 0
5 4 1 0 0 0 0
25 23 1 0 0 0 0
83 85 1 0 0 0 0
23 22 1 0 0 0 0
6 8 1 0 0 0 0
22 21 1 0 0 0 0
48140 1 6 0 0 0
21 29 1 0 0 0 0
86182 1 6 0 0 0
55 71 1 0 0 0 0
91190 1 1 0 0 0
71 60 1 0 0 0 0
60 58 1 0 0 0 0
58 57 1 0 0 0 0
57 56 1 0 0 0 0
56 55 1 0 0 0 0
58 59 1 0 0 0 0
60 61 1 0 0 0 0
71 72 1 0 0 0 0
14 33 1 0 0 0 0
33 31 1 0 0 0 0
31 19 1 0 0 0 0
19 16 1 0 0 0 0
16 15 1 0 0 0 0
15 14 1 0 0 0 0
19 20 1 0 0 0 0
31 32 1 0 0 0 0
33 34 1 0 0 0 0
21 20 1 0 0 0 0
17 18 1 0 0 0 0
23 24 1 0 0 0 0
25 26 1 0 0 0 0
27 28 1 0 0 0 0
79 80 1 0 0 0 0
81 79 1 0 0 0 0
79 77 1 0 0 0 0
77 75 1 0 0 0 0
75 74 1 0 0 0 0
74 73 1 0 0 0 0
9 39 1 0 0 0 0
39 37 1 0 0 0 0
37 35 1 0 0 0 0
35 11 1 0 0 0 0
11 10 1 0 0 0 0
10 9 1 0 0 0 0
35 36 1 0 0 0 0
37 38 1 0 0 0 0
39 40 1 0 0 0 0
12 13 1 0 0 0 0
81 82 1 0 0 0 0
29 30 1 0 0 0 0
62 61 1 0 0 0 0
55 54 1 0 0 0 0
14 13 1 0 0 0 0
16 17 1 0 0 0 0
11 12 1 0 0 0 0
9 8 1 0 0 0 0
82175 1 0 0 0 0
81174 1 6 0 0 0
75166 1 6 0 0 0
76167 1 0 0 0 0
76168 1 0 0 0 0
76169 1 0 0 0 0
73165 1 1 0 0 0
77170 1 1 0 0 0
78171 1 0 0 0 0
79172 1 6 0 0 0
80173 1 0 0 0 0
30119 1 0 0 0 0
29118 1 1 0 0 0
23110 1 6 0 0 0
24111 1 0 0 0 0
24112 1 0 0 0 0
24113 1 0 0 0 0
21109 1 6 0 0 0
25114 1 1 0 0 0
26115 1 0 0 0 0
27116 1 6 0 0 0
28117 1 0 0 0 0
62155 1 1 0 0 0
65158 1 6 0 0 0
66159 1 0 0 0 0
67160 1 1 0 0 0
68161 1 0 0 0 0
69162 1 6 0 0 0
70163 1 0 0 0 0
64156 1 0 0 0 0
64157 1 0 0 0 0
59153 1 0 0 0 0
55149 1 6 0 0 0
58152 1 6 0 0 0
60154 1 6 0 0 0
71164 1 1 0 0 0
57150 1 0 0 0 0
57151 1 0 0 0 0
52146 1 0 0 0 0
52147 1 0 0 0 0
53148 1 6 0 0 0
51144 1 0 0 0 0
51145 1 0 0 0 0
87183 1 0 0 0 0
87184 1 0 0 0 0
88185 1 0 0 0 0
88186 1 0 0 0 0
46137 1 0 0 0 0
47138 1 0 0 0 0
47139 1 0 0 0 0
44134 1 0 0 0 0
44135 1 0 0 0 0
44136 1 0 0 0 0
84176 1 0 0 0 0
84177 1 0 0 0 0
84178 1 0 0 0 0
50141 1 0 0 0 0
50142 1 0 0 0 0
50143 1 0 0 0 0
90187 1 0 0 0 0
90188 1 0 0 0 0
90189 1 0 0 0 0
42132 1 0 0 0 0
42133 1 0 0 0 0
41130 1 0 0 0 0
41131 1 0 0 0 0
4 97 1 0 0 0 0
4 98 1 0 0 0 0
3 95 1 0 0 0 0
3 96 1 0 0 0 0
92191 1 0 0 0 0
92192 1 0 0 0 0
1 93 1 0 0 0 0
1 94 1 0 0 0 0
85179 1 0 0 0 0
85180 1 0 0 0 0
85181 1 0 0 0 0
14103 1 1 0 0 0
19108 1 6 0 0 0
31120 1 6 0 0 0
32121 1 0 0 0 0
33122 1 1 0 0 0
34123 1 0 0 0 0
17105 1 0 0 0 0
17106 1 0 0 0 0
16104 1 6 0 0 0
18107 1 0 0 0 0
9 99 1 1 0 0 0
35124 1 6 0 0 0
36125 1 0 0 0 0
37126 1 1 0 0 0
38127 1 0 0 0 0
39128 1 6 0 0 0
40129 1 0 0 0 0
12101 1 0 0 0 0
12102 1 0 0 0 0
11100 1 1 0 0 0
M END
> <DATABASE_ID>
NP0037458
> <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(=C([H])[H])C([H])([H])[C@@]3([H])C3=C([H])C([H])([H])[C@]5([H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]7([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[C@]8([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]7([H])O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]7([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]6([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C4([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[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C63H100O29/c1-24-11-16-63(58(80)92-56-47(78)42(73)39(70)32(87-56)23-83-52-48(79)43(74)50(31(20-64)86-52)90-54-45(76)40(71)36(67)25(2)84-54)18-17-61(7)27(28(63)19-24)9-10-34-60(6)14-13-35(59(4,5)33(60)12-15-62(34,61)8)88-57-51(91-55-46(77)41(72)37(68)26(3)85-55)49(30(66)22-82-57)89-53-44(75)38(69)29(65)21-81-53/h9,25-26,28-57,64-79H,1,10-23H2,2-8H3/t25-,26-,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-,55-,56-,57-,60-,61+,62+,63-/m0/s1
> <INCHI_KEY>
OKBJYKBKIUWMQY-HBTPOKIJSA-N
> <FORMULA>
C63H100O29
> <MOLECULAR_WEIGHT>
1321.464
> <EXACT_MASS>
1320.6350272
> <JCHEM_ACCEPTOR_COUNT>
28
> <JCHEM_ATOM_COUNT>
192
> <JCHEM_AVERAGE_POLARIZABILITY>
136.66862198858493
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-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)-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}-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>
0.42
> <JCHEM_LOGP>
-1.8206160019999986
> <ALOGPS_LOGS>
-2.80
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.007294584385429
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.611615759877537
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765067038658126
> <JCHEM_POLAR_SURFACE_AREA>
451.51000000000016
> <JCHEM_REFRACTIVITY>
308.4122
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.11e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-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)-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}-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 NP0037458 (yemuoside YM21)
RDKit 3D
192202 0 0 0 0 0 0 0 0999 V2000
0.8753 -6.8800 3.8886 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2711 -6.2594 3.5724 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6145 -6.8260 3.9498 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6877 -5.7303 4.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1497 -4.4017 4.6368 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7631 -4.7289 6.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4660 -5.4167 6.8291 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5947 -4.1658 6.4944 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2110 -4.4480 7.8518 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7182 -3.4433 8.2885 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9917 -3.4412 7.6370 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0037458 (yemuoside YM21)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 0.875 -6.880 3.889 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.271 -6.259 3.572 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.615 -6.826 3.950 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.688 -5.730 4.028 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.150 -4.402 4.637 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.763 -4.729 6.096 0.00 0.00 C+0 HETATM 7 O UNK 0 -2.466 -5.417 6.829 0.00 0.00 O+0 HETATM 8 O UNK 0 -0.595 -4.166 6.494 0.00 0.00 O+0 HETATM 9 C UNK 0 -0.211 -4.448 7.852 0.00 0.00 C+0 HETATM 10 O UNK 0 0.718 -3.443 8.289 0.00 0.00 O+0 HETATM 11 C UNK 0 1.992 -3.441 7.637 0.00 0.00 C+0 HETATM 12 C UNK 0 2.120 -2.244 6.685 0.00 0.00 C+0 HETATM 13 O UNK 0 3.455 -2.218 6.172 0.00 0.00 O+0 HETATM 14 C UNK 0 3.675 -1.135 5.262 0.00 0.00 C+0 HETATM 15 O UNK 0 3.019 -1.376 4.016 0.00 0.00 O+0 HETATM 16 C UNK 0 3.758 -2.122 3.038 0.00 0.00 C+0 HETATM 17 C UNK 0 3.901 -3.607 3.417 0.00 0.00 C+0 HETATM 18 O UNK 0 4.992 -3.837 4.297 0.00 0.00 O+0 HETATM 19 C UNK 0 5.091 -1.437 2.660 0.00 0.00 C+0 HETATM 20 O UNK 0 4.862 -0.729 1.414 0.00 0.00 O+0 HETATM 21 C UNK 0 5.956 -0.795 0.495 0.00 0.00 C+0 HETATM 22 O UNK 0 7.105 -0.132 1.006 0.00 0.00 O+0 HETATM 23 C UNK 0 8.269 -0.306 0.174 0.00 0.00 C+0 HETATM 24 C UNK 0 9.103 -1.462 0.718 0.00 0.00 C+0 HETATM 25 C UNK 0 7.939 -0.496 -1.321 0.00 0.00 C+0 HETATM 26 O UNK 0 9.039 -0.084 -2.133 0.00 0.00 O+0 HETATM 27 C UNK 0 6.691 0.314 -1.675 0.00 0.00 C+0 HETATM 28 O UNK 0 6.409 0.156 -3.075 0.00 0.00 O+0 HETATM 29 C UNK 0 5.494 -0.116 -0.814 0.00 0.00 C+0 HETATM 30 O UNK 0 4.657 -1.015 -1.571 0.00 0.00 O+0 HETATM 31 C UNK 0 5.517 -0.404 3.717 0.00 0.00 C+0 HETATM 32 O UNK 0 6.934 -0.152 3.660 0.00 0.00 O+0 HETATM 33 C UNK 0 5.189 -0.879 5.127 0.00 0.00 C+0 HETATM 34 O UNK 0 5.620 0.124 6.069 0.00 0.00 O+0 HETATM 35 C UNK 0 2.354 -4.760 6.928 0.00 0.00 C+0 HETATM 36 O UNK 0 3.766 -4.889 6.692 0.00 0.00 O+0 HETATM 37 C UNK 0 1.891 -5.908 7.815 0.00 0.00 C+0 HETATM 38 O UNK 0 2.291 -7.165 7.248 0.00 0.00 O+0 HETATM 39 C UNK 0 0.369 -5.883 7.993 0.00 0.00 C+0 HETATM 40 O UNK 0 0.073 -6.433 9.290 0.00 0.00 O+0 HETATM 41 C UNK 0 -3.273 -3.353 4.753 0.00 0.00 C+0 HETATM 42 C UNK 0 -3.794 -2.894 3.395 0.00 0.00 C+0 HETATM 43 C UNK 0 -2.707 -2.280 2.456 0.00 0.00 C+0 HETATM 44 C UNK 0 -2.844 -3.020 1.092 0.00 0.00 C+0 HETATM 45 C UNK 0 -1.282 -2.580 2.957 0.00 0.00 C+0 HETATM 46 C UNK 0 -0.273 -1.712 2.748 0.00 0.00 C+0 HETATM 47 C UNK 0 -0.361 -0.393 2.046 0.00 0.00 C+0 HETATM 48 C UNK 0 -1.738 -0.082 1.423 0.00 0.00 C+0 HETATM 49 C UNK 0 -1.893 1.417 0.906 0.00 0.00 C+0 HETATM 50 C UNK 0 -1.733 2.456 2.045 0.00 0.00 C+0 HETATM 51 C UNK 0 -0.777 1.693 -0.142 0.00 0.00 C+0 HETATM 52 C UNK 0 -0.970 2.973 -0.953 0.00 0.00 C+0 HETATM 53 C UNK 0 -2.330 3.032 -1.655 0.00 0.00 C+0 HETATM 54 O UNK 0 -2.519 4.275 -2.349 0.00 0.00 O+0 HETATM 55 C UNK 0 -1.619 4.509 -3.434 0.00 0.00 C+0 HETATM 56 O UNK 0 -0.420 5.145 -2.966 0.00 0.00 O+0 HETATM 57 C UNK 0 -0.617 6.526 -2.665 0.00 0.00 C+0 HETATM 58 C UNK 0 -0.907 7.324 -3.938 0.00 0.00 C+0 HETATM 59 O UNK 0 -1.911 8.309 -3.661 0.00 0.00 O+0 HETATM 60 C UNK 0 -1.369 6.401 -5.075 0.00 0.00 C+0 HETATM 61 O UNK 0 -2.021 7.207 -6.081 0.00 0.00 O+0 HETATM 62 C UNK 0 -1.628 6.825 -7.407 0.00 0.00 C+0 HETATM 63 O UNK 0 -0.346 7.367 -7.694 0.00 0.00 O+0 HETATM 64 C UNK 0 0.101 7.064 -9.023 0.00 0.00 C+0 HETATM 65 C UNK 0 -0.875 7.552 -10.098 0.00 0.00 C+0 HETATM 66 O UNK 0 -0.888 8.985 -10.131 0.00 0.00 O+0 HETATM 67 C UNK 0 -2.289 7.050 -9.808 0.00 0.00 C+0 HETATM 68 O UNK 0 -3.210 7.669 -10.721 0.00 0.00 O+0 HETATM 69 C UNK 0 -2.694 7.369 -8.370 0.00 0.00 C+0 HETATM 70 O UNK 0 -3.980 6.769 -8.109 0.00 0.00 O+0 HETATM 71 C UNK 0 -2.350 5.359 -4.514 0.00 0.00 C+0 HETATM 72 O UNK 0 -2.846 4.578 -5.624 0.00 0.00 O+0 HETATM 73 C UNK 0 -3.896 3.678 -5.266 0.00 0.00 C+0 HETATM 74 O UNK 0 -3.357 2.400 -4.920 0.00 0.00 O+0 HETATM 75 C UNK 0 -2.694 1.736 -6.002 0.00 0.00 C+0 HETATM 76 C UNK 0 -2.180 0.404 -5.465 0.00 0.00 C+0 HETATM 77 C UNK 0 -3.631 1.535 -7.201 0.00 0.00 C+0 HETATM 78 O UNK 0 -2.927 0.968 -8.312 0.00 0.00 O+0 HETATM 79 C UNK 0 -4.222 2.881 -7.630 0.00 0.00 C+0 HETATM 80 O UNK 0 -5.193 2.651 -8.669 0.00 0.00 O+0 HETATM 81 C UNK 0 -4.887 3.578 -6.444 0.00 0.00 C+0 HETATM 82 O UNK 0 -6.071 2.858 -6.065 0.00 0.00 O+0 HETATM 83 C UNK 0 -3.527 2.823 -0.666 0.00 0.00 C+0 HETATM 84 C UNK 0 -3.766 4.080 0.197 0.00 0.00 C+0 HETATM 85 C UNK 0 -4.810 2.651 -1.527 0.00 0.00 C+0 HETATM 86 C UNK 0 -3.278 1.514 0.171 0.00 0.00 C+0 HETATM 87 C UNK 0 -4.424 1.115 1.123 0.00 0.00 C+0 HETATM 88 C UNK 0 -4.269 -0.333 1.599 0.00 0.00 C+0 HETATM 89 C UNK 0 -2.917 -0.664 2.296 0.00 0.00 C+0 HETATM 90 C UNK 0 -2.942 -0.012 3.711 0.00 0.00 C+0 HETATM 91 C UNK 0 -0.973 -3.852 3.761 0.00 0.00 C+0 HETATM 92 C UNK 0 -0.316 -4.932 2.864 0.00 0.00 C+0 HETATM 93 H UNK 0 1.843 -6.465 3.628 0.00 0.00 H+0 HETATM 94 H UNK 0 0.877 -7.828 4.421 0.00 0.00 H+0 HETATM 95 H UNK 0 -1.547 -7.342 4.915 0.00 0.00 H+0 HETATM 96 H UNK 0 -1.923 -7.571 3.206 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.067 -5.557 3.015 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.543 -6.112 4.601 0.00 0.00 H+0 HETATM 99 H UNK 0 -1.084 -4.330 8.505 0.00 0.00 H+0 HETATM 100 H UNK 0 2.734 -3.282 8.431 0.00 0.00 H+0 HETATM 101 H UNK 0 1.907 -1.316 7.228 0.00 0.00 H+0 HETATM 102 H UNK 0 1.399 -2.326 5.865 0.00 0.00 H+0 HETATM 103 H UNK 0 3.213 -0.236 5.689 0.00 0.00 H+0 HETATM 104 H UNK 0 3.102 -2.115 2.158 0.00 0.00 H+0 HETATM 105 H UNK 0 4.083 -4.202 2.516 0.00 0.00 H+0 HETATM 106 H UNK 0 2.984 -3.965 3.896 0.00 0.00 H+0 HETATM 107 H UNK 0 4.898 -4.747 4.641 0.00 0.00 H+0 HETATM 108 H UNK 0 5.873 -2.188 2.494 0.00 0.00 H+0 HETATM 109 H UNK 0 6.170 -1.857 0.313 0.00 0.00 H+0 HETATM 110 H UNK 0 8.865 0.607 0.296 0.00 0.00 H+0 HETATM 111 H UNK 0 9.346 -1.293 1.773 0.00 0.00 H+0 HETATM 112 H UNK 0 10.037 -1.578 0.159 0.00 0.00 H+0 HETATM 113 H UNK 0 8.549 -2.406 0.672 0.00 0.00 H+0 HETATM 114 H UNK 0 7.762 -1.554 -1.555 0.00 0.00 H+0 HETATM 115 H UNK 0 8.664 0.052 -3.028 0.00 0.00 H+0 HETATM 116 H UNK 0 6.904 1.377 -1.515 0.00 0.00 H+0 HETATM 117 H UNK 0 5.612 -0.416 -3.114 0.00 0.00 H+0 HETATM 118 H UNK 0 4.880 0.767 -0.600 0.00 0.00 H+0 HETATM 119 H UNK 0 3.867 -1.169 -1.016 0.00 0.00 H+0 HETATM 120 H UNK 0 5.040 0.566 3.529 0.00 0.00 H+0 HETATM 121 H UNK 0 7.128 0.091 2.730 0.00 0.00 H+0 HETATM 122 H UNK 0 5.771 -1.770 5.382 0.00 0.00 H+0 HETATM 123 H UNK 0 6.528 0.353 5.780 0.00 0.00 H+0 HETATM 124 H UNK 0 1.873 -4.833 5.947 0.00 0.00 H+0 HETATM 125 H UNK 0 4.081 -3.986 6.453 0.00 0.00 H+0 HETATM 126 H UNK 0 2.397 -5.855 8.788 0.00 0.00 H+0 HETATM 127 H UNK 0 3.232 -7.037 7.009 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.106 -6.554 7.269 0.00 0.00 H+0 HETATM 129 H UNK 0 0.428 -7.341 9.282 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.917 -2.487 5.327 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.114 -3.762 5.329 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.284 -3.747 2.908 0.00 0.00 H+0 HETATM 133 H UNK 0 -4.622 -2.201 3.566 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.704 -4.100 1.210 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.106 -2.697 0.353 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.839 -2.905 0.655 0.00 0.00 H+0 HETATM 137 H UNK 0 0.716 -1.940 3.138 0.00 0.00 H+0 HETATM 138 H UNK 0 0.403 -0.386 1.259 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.063 0.368 2.771 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.757 -0.668 0.494 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.682 2.740 2.502 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.084 2.107 2.850 0.00 0.00 H+0 HETATM 143 H UNK 0 -1.274 3.387 1.703 0.00 0.00 H+0 HETATM 144 H UNK 0 -0.722 0.855 -0.850 0.00 0.00 H+0 HETATM 145 H UNK 0 0.203 1.744 0.349 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.819 3.867 -0.340 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.167 3.007 -1.699 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.364 2.222 -2.396 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.311 3.555 -3.876 0.00 0.00 H+0 HETATM 150 H UNK 0 0.304 6.898 -2.204 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.409 6.637 -1.915 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.014 7.874 -4.258 0.00 0.00 H+0 HETATM 153 H UNK 0 -2.178 8.653 -4.537 0.00 0.00 H+0 HETATM 154 H UNK 0 -0.495 5.890 -5.503 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.596 5.730 -7.481 0.00 0.00 H+0 HETATM 156 H UNK 0 1.072 7.554 -9.148 0.00 0.00 H+0 HETATM 157 H UNK 0 0.254 5.981 -9.100 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.546 7.223 -11.090 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.656 9.222 -10.691 0.00 0.00 H+0 HETATM 160 H UNK 0 -2.349 5.968 -9.982 0.00 0.00 H+0 HETATM 161 H UNK 0 -4.099 7.480 -10.361 0.00 0.00 H+0 HETATM 162 H UNK 0 -2.825 8.450 -8.240 0.00 0.00 H+0 HETATM 163 H UNK 0 -4.143 6.952 -7.161 0.00 0.00 H+0 HETATM 164 H UNK 0 -3.215 5.882 -4.084 0.00 0.00 H+0 HETATM 165 H UNK 0 -4.446 4.047 -4.395 0.00 0.00 H+0 HETATM 166 H UNK 0 -1.819 2.325 -6.303 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.527 0.569 -4.601 0.00 0.00 H+0 HETATM 168 H UNK 0 -3.008 -0.223 -5.117 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.617 -0.147 -6.224 0.00 0.00 H+0 HETATM 170 H UNK 0 -4.440 0.840 -6.943 0.00 0.00 H+0 HETATM 171 H UNK 0 -3.576 0.948 -9.042 0.00 0.00 H+0 HETATM 172 H UNK 0 -3.434 3.508 -8.065 0.00 0.00 H+0 HETATM 173 H UNK 0 -5.420 3.523 -9.042 0.00 0.00 H+0 HETATM 174 H UNK 0 -5.216 4.577 -6.750 0.00 0.00 H+0 HETATM 175 H UNK 0 -6.473 2.532 -6.894 0.00 0.00 H+0 HETATM 176 H UNK 0 -2.861 4.436 0.689 0.00 0.00 H+0 HETATM 177 H UNK 0 -4.524 3.903 0.966 0.00 0.00 H+0 HETATM 178 H UNK 0 -4.129 4.916 -0.413 0.00 0.00 H+0 HETATM 179 H UNK 0 -4.761 1.743 -2.138 0.00 0.00 H+0 HETATM 180 H UNK 0 -5.714 2.598 -0.912 0.00 0.00 H+0 HETATM 181 H UNK 0 -4.954 3.499 -2.205 0.00 0.00 H+0 HETATM 182 H UNK 0 -3.255 0.718 -0.593 0.00 0.00 H+0 HETATM 183 H UNK 0 -4.502 1.792 1.978 0.00 0.00 H+0 HETATM 184 H UNK 0 -5.388 1.173 0.610 0.00 0.00 H+0 HETATM 185 H UNK 0 -5.113 -0.564 2.260 0.00 0.00 H+0 HETATM 186 H UNK 0 -4.403 -0.956 0.711 0.00 0.00 H+0 HETATM 187 H UNK 0 -3.748 -0.414 4.332 0.00 0.00 H+0 HETATM 188 H UNK 0 -2.009 -0.158 4.261 0.00 0.00 H+0 HETATM 189 H UNK 0 -3.132 1.059 3.677 0.00 0.00 H+0 HETATM 190 H UNK 0 -0.168 -3.551 4.443 0.00 0.00 H+0 HETATM 191 H UNK 0 0.694 -4.607 2.580 0.00 0.00 H+0 HETATM 192 H UNK 0 -0.861 -5.059 1.923 0.00 0.00 H+0 CONECT 1 2 93 94 CONECT 2 3 92 1 CONECT 3 4 2 95 96 CONECT 4 3 5 97 98 CONECT 5 6 41 91 4 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 CONECT 9 39 10 8 99 CONECT 10 11 9 CONECT 11 35 10 12 100 CONECT 12 13 11 101 102 CONECT 13 12 14 CONECT 14 33 15 13 103 CONECT 15 16 14 CONECT 16 19 15 17 104 CONECT 17 18 16 105 106 CONECT 18 17 107 CONECT 19 31 16 20 108 CONECT 20 19 21 CONECT 21 22 29 20 109 CONECT 22 23 21 CONECT 23 25 22 24 110 CONECT 24 23 111 112 113 CONECT 25 27 23 26 114 CONECT 26 25 115 CONECT 27 29 25 28 116 CONECT 28 27 117 CONECT 29 27 21 30 118 CONECT 30 29 119 CONECT 31 33 19 32 120 CONECT 32 31 121 CONECT 33 14 31 34 122 CONECT 34 33 123 CONECT 35 37 11 36 124 CONECT 36 35 125 CONECT 37 39 35 38 126 CONECT 38 37 127 CONECT 39 9 37 40 128 CONECT 40 39 129 CONECT 41 42 5 130 131 CONECT 42 43 41 132 133 CONECT 43 89 44 45 42 CONECT 44 43 134 135 136 CONECT 45 46 43 91 CONECT 46 45 47 137 CONECT 47 48 46 138 139 CONECT 48 47 49 89 140 CONECT 49 48 50 51 86 CONECT 50 49 141 142 143 CONECT 51 52 49 144 145 CONECT 52 53 51 146 147 CONECT 53 52 54 83 148 CONECT 54 53 55 CONECT 55 71 56 54 149 CONECT 56 57 55 CONECT 57 58 56 150 151 CONECT 58 60 57 59 152 CONECT 59 58 153 CONECT 60 71 58 61 154 CONECT 61 60 62 CONECT 62 69 63 61 155 CONECT 63 64 62 CONECT 64 65 63 156 157 CONECT 65 67 64 66 158 CONECT 66 65 159 CONECT 67 69 65 68 160 CONECT 68 67 161 CONECT 69 62 67 70 162 CONECT 70 69 163 CONECT 71 55 60 72 164 CONECT 72 73 71 CONECT 73 81 72 74 165 CONECT 74 75 73 CONECT 75 76 77 74 166 CONECT 76 75 167 168 169 CONECT 77 78 79 75 170 CONECT 78 77 171 CONECT 79 80 81 77 172 CONECT 80 79 173 CONECT 81 73 79 82 174 CONECT 82 81 175 CONECT 83 84 53 86 85 CONECT 84 83 176 177 178 CONECT 85 83 179 180 181 CONECT 86 83 49 87 182 CONECT 87 86 88 183 184 CONECT 88 87 89 185 186 CONECT 89 43 90 88 48 CONECT 90 89 187 188 189 CONECT 91 45 5 92 190 CONECT 92 2 91 191 192 CONECT 93 1 CONECT 94 1 CONECT 95 3 CONECT 96 3 CONECT 97 4 CONECT 98 4 CONECT 99 9 CONECT 100 11 CONECT 101 12 CONECT 102 12 CONECT 103 14 CONECT 104 16 CONECT 105 17 CONECT 106 17 CONECT 107 18 CONECT 108 19 CONECT 109 21 CONECT 110 23 CONECT 111 24 CONECT 112 24 CONECT 113 24 CONECT 114 25 CONECT 115 26 CONECT 116 27 CONECT 117 28 CONECT 118 29 CONECT 119 30 CONECT 120 31 CONECT 121 32 CONECT 122 33 CONECT 123 34 CONECT 124 35 CONECT 125 36 CONECT 126 37 CONECT 127 38 CONECT 128 39 CONECT 129 40 CONECT 130 41 CONECT 131 41 CONECT 132 42 CONECT 133 42 CONECT 134 44 CONECT 135 44 CONECT 136 44 CONECT 137 46 CONECT 138 47 CONECT 139 47 CONECT 140 48 CONECT 141 50 CONECT 142 50 CONECT 143 50 CONECT 144 51 CONECT 145 51 CONECT 146 52 CONECT 147 52 CONECT 148 53 CONECT 149 55 CONECT 150 57 CONECT 151 57 CONECT 152 58 CONECT 153 59 CONECT 154 60 CONECT 155 62 CONECT 156 64 CONECT 157 64 CONECT 158 65 CONECT 159 66 CONECT 160 67 CONECT 161 68 CONECT 162 69 CONECT 163 70 CONECT 164 71 CONECT 165 73 CONECT 166 75 CONECT 167 76 CONECT 168 76 CONECT 169 76 CONECT 170 77 CONECT 171 78 CONECT 172 79 CONECT 173 80 CONECT 174 81 CONECT 175 82 CONECT 176 84 CONECT 177 84 CONECT 178 84 CONECT 179 85 CONECT 180 85 CONECT 181 85 CONECT 182 86 CONECT 183 87 CONECT 184 87 CONECT 185 88 CONECT 186 88 CONECT 187 90 CONECT 188 90 CONECT 189 90 CONECT 190 91 CONECT 191 92 CONECT 192 92 MASTER 0 0 0 0 0 0 0 0 192 0 404 0 END SMILES for NP0037458 (yemuoside YM21)[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(=C([H])[H])C([H])([H])[C@@]3([H])C3=C([H])C([H])([H])[C@]5([H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]7([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[C@]8([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]7([H])O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]7([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]6([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C4([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[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0037458 (yemuoside YM21)InChI=1S/C63H100O29/c1-24-11-16-63(58(80)92-56-47(78)42(73)39(70)32(87-56)23-83-52-48(79)43(74)50(31(20-64)86-52)90-54-45(76)40(71)36(67)25(2)84-54)18-17-61(7)27(28(63)19-24)9-10-34-60(6)14-13-35(59(4,5)33(60)12-15-62(34,61)8)88-57-51(91-55-46(77)41(72)37(68)26(3)85-55)49(30(66)22-82-57)89-53-44(75)38(69)29(65)21-81-53/h9,25-26,28-57,64-79H,1,10-23H2,2-8H3/t25-,26-,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-,55-,56-,57-,60-,61+,62+,63-/m0/s1 3D Structure for NP0037458 (yemuoside YM21) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C63H100O29 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1321.4640 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1320.63503 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-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)-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}-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)-3,4-dihydroxy-6-(hydroxymethyl)-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)-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}-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])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC(=O)[C@]34C([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[C@@]3([H])C3=C([H])C([H])([H])[C@]5([H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]7([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[C@]8([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]7([H])O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]7([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]6([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C4([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[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C63H100O29/c1-24-11-16-63(58(80)92-56-47(78)42(73)39(70)32(87-56)23-83-52-48(79)43(74)50(31(20-64)86-52)90-54-45(76)40(71)36(67)25(2)84-54)18-17-61(7)27(28(63)19-24)9-10-34-60(6)14-13-35(59(4,5)33(60)12-15-62(34,61)8)88-57-51(91-55-46(77)41(72)37(68)26(3)85-55)49(30(66)22-82-57)89-53-44(75)38(69)29(65)21-81-53/h9,25-26,28-57,64-79H,1,10-23H2,2-8H3/t25-,26-,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-,55-,56-,57-,60-,61+,62+,63-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OKBJYKBKIUWMQY-HBTPOKIJSA-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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| General References |
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