Showing NP-Card for yemuoside YM32 (NP0038221)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 20:58:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:10:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0038221 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | yemuoside YM32 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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-[4-O-(alpha-L-rhamnopyranosyl)-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 YM32 is found in Stauntonia chinensis. yemuoside YM32 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-[4-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl]-beta-D-glucopyranosyl ester. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0038221 (yemuoside YM32)
Mrv1652306202122583D
198208 0 0 0 0 999 V2000
0.4708 -3.1076 3.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0681 -4.2155 2.2512 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.3260 0.7968 -0.4544 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4313 0.9146 0.4413 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5876 2.2886 0.8228 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0639 3.0925 -0.2613 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2799 4.5480 0.1842 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0526 5.2790 0.0369 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9397 6.4753 0.8341 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2627 6.1370 2.0521 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5960 7.1385 2.6735 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.8461 7.4638 5.0802 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6346 7.0133 6.5229 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.8815 2.3876 1.7960 C 0 0 1 0 0 0 0 0 0 0 0 0
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8103 1 0 0 0 0
7101 1 6 0 0 0
9104 1 0 0 0 0
16109 1 6 0 0 0
83187 1 1 0 0 0
84188 1 0 0 0 0
81185 1 6 0 0 0
82186 1 0 0 0 0
79183 1 1 0 0 0
80184 1 0 0 0 0
13106 1 0 0 0 0
13107 1 0 0 0 0
14108 1 6 0 0 0
65161 1 0 0 0 0
69167 1 0 0 0 0
25117 1 0 0 0 0
25118 1 0 0 0 0
25119 1 0 0 0 0
M END
3D MOL for NP0038221 (yemuoside YM32)
RDKit 3D
198208 0 0 0 0 0 0 0 0999 V2000
0.4708 -3.1076 3.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0681 -4.2155 2.2512 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3225 -3.7630 1.7070 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2060 -3.2719 0.3784 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4645 -2.7510 -0.0506 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6857 -1.3955 0.3411 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1028 -0.5534 -0.8773 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0253 -0.5418 -1.9735 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0494 -1.7216 -2.7669 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3260 0.7968 -0.4544 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4313 0.9146 0.4413 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5876 2.2886 0.8228 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0639 3.0925 -0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2799 4.5480 0.1842 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0526 5.2790 0.0369 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9397 6.4753 0.8341 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2627 6.1370 2.0521 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5960 7.1385 2.6735 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5177 8.2823 2.2379 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9973 6.7028 4.0293 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8461 7.4638 5.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6346 7.0133 6.5229 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8191 5.4978 6.7178 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2902 5.0860 6.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4202 5.1288 8.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8935 4.7502 5.7354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0707 5.1711 4.2582 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1283 4.3860 3.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6073 3.2626 2.7656 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8815 2.3876 1.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3908 2.7378 1.6127 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3411 1.8852 0.4826 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3092 2.0515 -0.9142 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2312 0.3838 0.8691 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3299 1.7192 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5976 1.6796 1.4021 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8600 2.2888 0.5079 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0142 3.8035 0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3368 4.6115 1.3678 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1711 4.2983 1.5969 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9586 4.9519 0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7069 4.9090 3.0262 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2017 4.4613 4.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6754 6.4688 3.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5215 7.1552 4.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3008 7.1386 1.1621 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8944 7.6546 -0.0435 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2728 6.1351 1.8128 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3983 6.3921 3.2202 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8369 4.6768 1.6053 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9596 3.8245 1.8553 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1928 0.0907 1.7219 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3650 0.0757 2.5566 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8091 -1.3533 1.3831 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4037 -2.0037 2.6013 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8043 -4.3891 -0.6021 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1999 -3.7742 -1.7602 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8347 -5.3831 0.0484 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.0633 -4.7142 1.1875 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.2546 -2.2167 2.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1849 -2.7996 3.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4526 -2.4743 0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7899 -0.9608 0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0243 -0.9589 -1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0236 -0.4115 -1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1947 0.3051 -2.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4833 -2.3965 -2.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3547 0.5783 -0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3491 3.0544 -1.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0232 2.6805 -0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9861 4.9804 -0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3207 7.1543 0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9116 7.3647 4.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6386 8.5407 5.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3282 7.5631 7.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6263 7.3083 6.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6643 5.3211 5.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9405 5.5990 7.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4180 4.0079 6.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0506 5.6489 8.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5231 4.0519 8.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3792 5.4008 8.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0596 3.6680 5.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8642 4.9199 6.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0954 4.8619 4.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6283 2.9466 2.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4288 2.4448 0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9728 1.3557 2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3891 2.2009 -0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1863 1.1676 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7597 4.4817 -0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6727 5.9979 0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0408 4.9250 0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0279 6.8605 2.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4521 8.2405 3.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0878 6.9646 5.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1449 7.9931 1.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6066 8.2591 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2800 6.2772 1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9730 5.6780 3.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
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7 8 1 0
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80184 1 0
13106 1 0
13107 1 0
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65161 1 0
69167 1 0
25117 1 0
25118 1 0
25119 1 0
M END
3D SDF for NP0038221 (yemuoside YM32)
Mrv1652306202122583D
198208 0 0 0 0 999 V2000
0.4708 -3.1076 3.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0681 -4.2155 2.2512 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3225 -3.7630 1.7070 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2060 -3.2719 0.3784 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4645 -2.7510 -0.0506 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6857 -1.3955 0.3411 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1028 -0.5534 -0.8773 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0253 -0.5418 -1.9735 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0494 -1.7216 -2.7669 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3260 0.7968 -0.4544 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4313 0.9146 0.4413 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5876 2.2886 0.8228 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0639 3.0925 -0.2613 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2799 4.5480 0.1842 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0526 5.2790 0.0369 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9397 6.4753 0.8341 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2627 6.1370 2.0521 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5960 7.1385 2.6735 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5177 8.2823 2.2379 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9973 6.7028 4.0293 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8461 7.4638 5.0802 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6346 7.0133 6.5229 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8191 5.4978 6.7178 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2902 5.0860 6.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4202 5.1288 8.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8935 4.7502 5.7354 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0707 5.1711 4.2582 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1283 4.3860 3.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6073 3.2626 2.7656 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8815 2.3876 1.7960 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3908 2.7378 1.6127 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3411 1.8852 0.4826 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3092 2.0515 -0.9142 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2312 0.3838 0.8691 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1419 -0.5362 0.0696 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6087 -0.1153 0.1664 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3663 -1.0531 -0.6212 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0724 -2.0188 0.1891 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1654 -2.6486 1.0909 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7957 -3.6196 1.9241 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3130 -4.7730 1.0767 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2060 -5.4411 0.4350 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2899 -4.2563 0.0157 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5134 -5.3679 -0.8821 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8315 -5.3901 -1.4433 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7426 -5.9654 -0.4938 O 0 0 0 0 0 0 0 0 0 0 0 0
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-8.3798 -7.8669 -1.8877 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8071 -9.1337 -2.2509 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1125 -6.8609 -3.0176 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0851 -7.5252 -4.2911 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7782 -6.1564 -2.7869 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4949 -5.2671 -3.8803 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7136 -3.0534 -0.7679 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8085 -2.5014 -1.5160 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5269 -1.5908 -2.5786 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7847 -1.2778 -3.1803 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7327 -0.2579 -4.1880 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9222 1.1156 -3.5508 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4621 -0.3190 -5.0511 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7436 0.1055 -6.3880 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9227 -1.7482 -5.0536 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7851 -1.8103 -5.9330 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5302 -2.1547 -3.6276 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1922 -1.6436 -3.3968 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8450 1.3576 -0.3079 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7019 1.5023 -1.8366 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3299 1.7192 0.0056 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5976 1.6796 1.4021 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8600 2.2888 0.5079 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0142 3.8035 0.2541 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3368 4.6115 1.3678 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1711 4.2983 1.5969 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9586 4.9519 0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7069 4.9090 3.0262 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2017 4.4613 4.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6754 6.4688 3.0030 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5215 7.1552 4.0829 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3008 7.1386 1.1621 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8944 7.6546 -0.0435 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2728 6.1351 1.8128 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3983 6.3921 3.2202 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8369 4.6768 1.6053 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9596 3.8245 1.8553 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1928 0.0907 1.7219 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3650 0.0757 2.5566 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8091 -1.3533 1.3831 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4037 -2.0037 2.6013 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8043 -4.3891 -0.6021 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1999 -3.7742 -1.7602 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8347 -5.3831 0.0484 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0623 -5.8957 -0.9502 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0633 -4.7142 1.1875 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8507 -5.6489 1.7669 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2546 -2.2167 2.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1849 -2.7996 3.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4522 -3.4345 3.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3153 -5.0462 2.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4526 -2.4743 0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7899 -0.9608 0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0243 -0.9589 -1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0236 -0.4115 -1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1947 0.3051 -2.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4833 -2.3965 -2.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3547 0.5783 -0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3491 3.0544 -1.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0232 2.6805 -0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9861 4.9804 -0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3207 7.1543 0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9116 7.3647 4.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6386 8.5407 5.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3282 7.5631 7.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6263 7.3083 6.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6643 5.3211 5.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9405 5.5990 7.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4180 4.0079 6.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0506 5.6489 8.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5231 4.0519 8.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3792 5.4008 8.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0596 3.6680 5.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8642 4.9199 6.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0954 4.8619 4.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6283 2.9466 2.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4288 2.4448 0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9728 1.3557 2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0920 2.3928 2.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3891 2.2009 -0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1081 2.8791 -1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1863 1.1676 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7985 0.0369 0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4721 0.2554 1.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8302 -0.6080 -0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0229 -1.5562 0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9089 -0.1825 1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8496 -1.4799 0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0365 -3.9767 2.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5984 -3.1467 2.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8019 -5.5251 1.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6209 -5.9272 -0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2310 -3.9726 0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1858 -4.3747 -1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7764 -7.7935 -0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3988 -7.7483 0.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4620 -8.0155 -1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1143 -9.7897 -1.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9126 -6.1126 -3.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8169 -8.4479 -4.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9602 -6.8876 -2.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7918 -5.7467 -4.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9556 -3.4406 -1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1483 -0.6699 -2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6061 -0.4325 -4.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8367 1.1331 -2.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9890 1.8987 -4.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0965 1.3604 -2.8751 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6917 0.3632 -4.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0278 -0.2827 -6.9332 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6798 -2.4289 -5.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0068 -1.7058 -5.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4520 -3.2453 -3.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0480 -1.5770 -2.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7925 1.0486 -2.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5306 1.0141 -2.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7168 2.5530 -2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0162 1.0157 -0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5851 2.7167 -0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4913 2.0438 1.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1688 2.1446 1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6260 4.1026 -0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0708 4.0880 0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9166 4.3999 2.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4766 5.6807 1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7597 4.4817 -0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6727 5.9979 0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0408 4.9250 0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0882 4.9265 5.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2429 4.7643 4.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1786 3.3804 4.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0279 6.8605 2.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3603 6.8203 3.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4521 8.2405 3.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0878 6.9646 5.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1449 7.9931 1.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6066 8.2591 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2800 6.2772 1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9730 5.6780 3.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0795 4.4155 2.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5911 2.9197 1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3997 0.5546 2.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1497 -0.5526 3.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6849 -1.9099 1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9452 -2.8311 2.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6840 -4.9286 -0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6148 -4.4741 -2.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3933 -6.2392 0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6624 -6.5027 -0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5317 -3.8826 0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6922 -5.5664 1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
27 26 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 26 1 0 0 0 0
36 37 1 0 0 0 0
38 54 1 0 0 0 0
66 67 1 6 0 0 0
54 43 1 0 0 0 0
32 33 1 6 0 0 0
43 41 1 0 0 0 0
73 74 1 6 0 0 0
41 40 1 0 0 0 0
27122 1 6 0 0 0
40 39 1 0 0 0 0
39 38 1 0 0 0 0
66 68 1 0 0 0 0
41 42 1 0 0 0 0
75 76 1 1 0 0 0
43 44 1 0 0 0 0
54 55 1 0 0 0 0
35 36 1 0 0 0 0
23 24 1 6 0 0 0
62 63 1 0 0 0 0
20 18 1 6 0 0 0
48 49 1 0 0 0 0
31126 1 1 0 0 0
60 61 1 0 0 0 0
18 19 2 0 0 0 0
18 17 1 0 0 0 0
56 55 1 0 0 0 0
70168 1 1 0 0 0
45 44 1 0 0 0 0
45 52 1 0 0 0 0
52 50 1 0 0 0 0
50 48 1 0 0 0 0
48 47 1 0 0 0 0
47 46 1 0 0 0 0
46 45 1 0 0 0 0
50 51 1 0 0 0 0
52 53 1 0 0 0 0
60 62 1 0 0 0 0
62 64 1 0 0 0 0
93 91 1 0 0 0 0
91 89 1 0 0 0 0
89 4 1 0 0 0 0
4 3 1 0 0 0 0
3 2 1 0 0 0 0
2 93 1 0 0 0 0
4 5 1 0 0 0 0
91 92 1 0 0 0 0
64 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 60 1 0 0 0 0
35 34 1 0 0 0 0
36 66 1 0 0 0 0
66 70 1 0 0 0 0
32 34 1 0 0 0 0
32 70 1 0 0 0 0
32 31 1 0 0 0 0
11 85 1 0 0 0 0
85 87 1 0 0 0 0
87 6 1 0 0 0 0
6 7 1 0 0 0 0
7 10 1 0 0 0 0
10 11 1 0 0 0 0
6 5 1 0 0 0 0
87 88 1 0 0 0 0
85 86 1 0 0 0 0
70 71 1 0 0 0 0
8 9 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
31 73 1 0 0 0 0
31 30 1 0 0 0 0
73 75 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
28 75 1 0 0 0 0
28 27 1 0 0 0 0
75 77 1 0 0 0 0
16 79 1 0 0 0 0
79 81 1 0 0 0 0
81 83 1 0 0 0 0
83 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
83 84 1 0 0 0 0
81 82 1 0 0 0 0
79 80 1 0 0 0 0
13 12 1 0 0 0 0
77 78 1 0 0 0 0
64 65 1 0 0 0 0
78 20 1 0 0 0 0
68 69 1 0 0 0 0
27 20 1 0 0 0 0
23 25 1 0 0 0 0
58 59 1 0 0 0 0
38 37 1 0 0 0 0
93 94 1 0 0 0 0
2 1 1 0 0 0 0
89 90 1 0 0 0 0
11 12 1 0 0 0 0
7 8 1 0 0 0 0
14 13 1 0 0 0 0
16 17 1 0 0 0 0
53149 1 0 0 0 0
49145 1 0 0 0 0
51147 1 0 0 0 0
45141 1 6 0 0 0
48144 1 1 0 0 0
50146 1 6 0 0 0
52148 1 1 0 0 0
47142 1 0 0 0 0
47143 1 0 0 0 0
63159 1 0 0 0 0
60156 1 1 0 0 0
56151 1 1 0 0 0
59153 1 0 0 0 0
59154 1 0 0 0 0
59155 1 0 0 0 0
58152 1 6 0 0 0
64160 1 6 0 0 0
62158 1 6 0 0 0
61157 1 0 0 0 0
38135 1 1 0 0 0
41138 1 1 0 0 0
42139 1 0 0 0 0
43140 1 1 0 0 0
54150 1 6 0 0 0
40136 1 0 0 0 0
40137 1 0 0 0 0
35132 1 0 0 0 0
35133 1 0 0 0 0
36134 1 1 0 0 0
34130 1 0 0 0 0
34131 1 0 0 0 0
71169 1 0 0 0 0
71170 1 0 0 0 0
72171 1 0 0 0 0
72172 1 0 0 0 0
29123 1 0 0 0 0
30124 1 0 0 0 0
30125 1 0 0 0 0
77179 1 0 0 0 0
77180 1 0 0 0 0
78181 1 0 0 0 0
78182 1 0 0 0 0
21110 1 0 0 0 0
21111 1 0 0 0 0
22112 1 0 0 0 0
22113 1 0 0 0 0
26120 1 0 0 0 0
26121 1 0 0 0 0
67162 1 0 0 0 0
67163 1 0 0 0 0
67164 1 0 0 0 0
33127 1 0 0 0 0
33128 1 0 0 0 0
33129 1 0 0 0 0
74173 1 0 0 0 0
74174 1 0 0 0 0
74175 1 0 0 0 0
68165 1 0 0 0 0
68166 1 0 0 0 0
76176 1 0 0 0 0
76177 1 0 0 0 0
76178 1 0 0 0 0
24114 1 0 0 0 0
24115 1 0 0 0 0
24116 1 0 0 0 0
92196 1 0 0 0 0
94198 1 0 0 0 0
90194 1 0 0 0 0
93197 1 6 0 0 0
4 99 1 1 0 0 0
1 95 1 0 0 0 0
1 96 1 0 0 0 0
1 97 1 0 0 0 0
2 98 1 1 0 0 0
89193 1 6 0 0 0
91195 1 1 0 0 0
11105 1 6 0 0 0
6100 1 1 0 0 0
87191 1 6 0 0 0
88192 1 0 0 0 0
85189 1 1 0 0 0
86190 1 0 0 0 0
8102 1 0 0 0 0
8103 1 0 0 0 0
7101 1 6 0 0 0
9104 1 0 0 0 0
16109 1 6 0 0 0
83187 1 1 0 0 0
84188 1 0 0 0 0
81185 1 6 0 0 0
82186 1 0 0 0 0
79183 1 1 0 0 0
80184 1 0 0 0 0
13106 1 0 0 0 0
13107 1 0 0 0 0
14108 1 6 0 0 0
65161 1 0 0 0 0
69167 1 0 0 0 0
25117 1 0 0 0 0
25118 1 0 0 0 0
25119 1 0 0 0 0
M END
> <DATABASE_ID>
NP0038221
> <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[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/C64H104O30/c1-25-36(69)40(73)45(78)54(86-25)92-50-31(20-65)88-52(48(81)43(50)76)85-23-32-39(72)42(75)47(80)56(89-32)94-58(82)64-17-15-59(3,4)19-28(64)27-9-10-34-60(5)13-12-35(61(6,24-66)33(60)11-14-63(34,8)62(27,7)16-18-64)90-57-51(93-55-46(79)41(74)37(70)26(2)87-55)49(30(68)22-84-57)91-53-44(77)38(71)29(67)21-83-53/h9,25-26,28-57,65-81H,10-24H2,1-8H3/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+,64-/m0/s1
> <INCHI_KEY>
NRZSZGXBAKLILI-JOROHNRMSA-N
> <FORMULA>
C64H104O30
> <MOLECULAR_WEIGHT>
1353.506
> <EXACT_MASS>
1352.661241949
> <JCHEM_ACCEPTOR_COUNT>
29
> <JCHEM_ATOM_COUNT>
198
> <JCHEM_AVERAGE_POLARIZABILITY>
139.54190179690448
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <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,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>
0.25
> <JCHEM_LOGP>
-2.4536942276666687
> <ALOGPS_LOGS>
-2.78
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.007294584930808
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.611615760453374
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765067038658126
> <JCHEM_POLAR_SURFACE_AREA>
471.7400000000001
> <JCHEM_REFRACTIVITY>
314.8844999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.26e+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,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 NP0038221 (yemuoside YM32)
RDKit 3D
198208 0 0 0 0 0 0 0 0999 V2000
0.4708 -3.1076 3.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0038221 (yemuoside YM32)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 0.471 -3.108 3.113 0.00 0.00 C+0 HETATM 2 C UNK 0 1.068 -4.215 2.251 0.00 0.00 C+0 HETATM 3 O UNK 0 2.322 -3.763 1.707 0.00 0.00 O+0 HETATM 4 C UNK 0 2.206 -3.272 0.378 0.00 0.00 C+0 HETATM 5 O UNK 0 3.465 -2.751 -0.051 0.00 0.00 O+0 HETATM 6 C UNK 0 3.686 -1.395 0.341 0.00 0.00 C+0 HETATM 7 C UNK 0 4.103 -0.553 -0.877 0.00 0.00 C+0 HETATM 8 C UNK 0 3.025 -0.542 -1.974 0.00 0.00 C+0 HETATM 9 O UNK 0 3.049 -1.722 -2.767 0.00 0.00 O+0 HETATM 10 O UNK 0 4.326 0.797 -0.454 0.00 0.00 O+0 HETATM 11 C UNK 0 5.431 0.915 0.441 0.00 0.00 C+0 HETATM 12 O UNK 0 5.588 2.289 0.823 0.00 0.00 O+0 HETATM 13 C UNK 0 6.064 3.092 -0.261 0.00 0.00 C+0 HETATM 14 C UNK 0 6.280 4.548 0.184 0.00 0.00 C+0 HETATM 15 O UNK 0 5.053 5.279 0.037 0.00 0.00 O+0 HETATM 16 C UNK 0 4.940 6.475 0.834 0.00 0.00 C+0 HETATM 17 O UNK 0 4.263 6.137 2.052 0.00 0.00 O+0 HETATM 18 C UNK 0 3.596 7.138 2.674 0.00 0.00 C+0 HETATM 19 O UNK 0 3.518 8.282 2.238 0.00 0.00 O+0 HETATM 20 C UNK 0 2.997 6.703 4.029 0.00 0.00 C+0 HETATM 21 C UNK 0 3.846 7.464 5.080 0.00 0.00 C+0 HETATM 22 C UNK 0 3.635 7.013 6.523 0.00 0.00 C+0 HETATM 23 C UNK 0 3.819 5.498 6.718 0.00 0.00 C+0 HETATM 24 C UNK 0 5.290 5.086 6.518 0.00 0.00 C+0 HETATM 25 C UNK 0 3.420 5.129 8.160 0.00 0.00 C+0 HETATM 26 C UNK 0 2.894 4.750 5.735 0.00 0.00 C+0 HETATM 27 C UNK 0 3.071 5.171 4.258 0.00 0.00 C+0 HETATM 28 C UNK 0 2.128 4.386 3.334 0.00 0.00 C+0 HETATM 29 C UNK 0 2.607 3.263 2.766 0.00 0.00 C+0 HETATM 30 C UNK 0 1.882 2.388 1.796 0.00 0.00 C+0 HETATM 31 C UNK 0 0.391 2.738 1.613 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.341 1.885 0.483 0.00 0.00 C+0 HETATM 33 C UNK 0 0.309 2.051 -0.914 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.231 0.384 0.869 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.142 -0.536 0.070 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.609 -0.115 0.166 0.00 0.00 C+0 HETATM 37 O UNK 0 -3.366 -1.053 -0.621 0.00 0.00 O+0 HETATM 38 C UNK 0 -4.072 -2.019 0.189 0.00 0.00 C+0 HETATM 39 O UNK 0 -3.165 -2.649 1.091 0.00 0.00 O+0 HETATM 40 C UNK 0 -3.796 -3.620 1.924 0.00 0.00 C+0 HETATM 41 C UNK 0 -4.313 -4.773 1.077 0.00 0.00 C+0 HETATM 42 O UNK 0 -3.206 -5.441 0.435 0.00 0.00 O+0 HETATM 43 C UNK 0 -5.290 -4.256 0.016 0.00 0.00 C+0 HETATM 44 O UNK 0 -5.513 -5.368 -0.882 0.00 0.00 O+0 HETATM 45 C UNK 0 -6.832 -5.390 -1.443 0.00 0.00 C+0 HETATM 46 O UNK 0 -7.743 -5.965 -0.494 0.00 0.00 O+0 HETATM 47 C UNK 0 -7.781 -7.385 -0.560 0.00 0.00 C+0 HETATM 48 C UNK 0 -8.380 -7.867 -1.888 0.00 0.00 C+0 HETATM 49 O UNK 0 -7.807 -9.134 -2.251 0.00 0.00 O+0 HETATM 50 C UNK 0 -8.113 -6.861 -3.018 0.00 0.00 C+0 HETATM 51 O UNK 0 -8.085 -7.525 -4.291 0.00 0.00 O+0 HETATM 52 C UNK 0 -6.778 -6.156 -2.787 0.00 0.00 C+0 HETATM 53 O UNK 0 -6.495 -5.267 -3.880 0.00 0.00 O+0 HETATM 54 C UNK 0 -4.714 -3.053 -0.768 0.00 0.00 C+0 HETATM 55 O UNK 0 -5.809 -2.501 -1.516 0.00 0.00 O+0 HETATM 56 C UNK 0 -5.527 -1.591 -2.579 0.00 0.00 C+0 HETATM 57 O UNK 0 -6.785 -1.278 -3.180 0.00 0.00 O+0 HETATM 58 C UNK 0 -6.733 -0.258 -4.188 0.00 0.00 C+0 HETATM 59 C UNK 0 -6.922 1.116 -3.551 0.00 0.00 C+0 HETATM 60 C UNK 0 -5.462 -0.319 -5.051 0.00 0.00 C+0 HETATM 61 O UNK 0 -5.744 0.106 -6.388 0.00 0.00 O+0 HETATM 62 C UNK 0 -4.923 -1.748 -5.054 0.00 0.00 C+0 HETATM 63 O UNK 0 -3.785 -1.810 -5.933 0.00 0.00 O+0 HETATM 64 C UNK 0 -4.530 -2.155 -3.628 0.00 0.00 C+0 HETATM 65 O UNK 0 -3.192 -1.644 -3.397 0.00 0.00 O+0 HETATM 66 C UNK 0 -2.845 1.358 -0.308 0.00 0.00 C+0 HETATM 67 C UNK 0 -2.702 1.502 -1.837 0.00 0.00 C+0 HETATM 68 C UNK 0 -4.330 1.719 0.006 0.00 0.00 C+0 HETATM 69 O UNK 0 -4.598 1.680 1.402 0.00 0.00 O+0 HETATM 70 C UNK 0 -1.860 2.289 0.508 0.00 0.00 C+0 HETATM 71 C UNK 0 -2.014 3.804 0.254 0.00 0.00 C+0 HETATM 72 C UNK 0 -1.337 4.612 1.368 0.00 0.00 C+0 HETATM 73 C UNK 0 0.171 4.298 1.597 0.00 0.00 C+0 HETATM 74 C UNK 0 0.959 4.952 0.421 0.00 0.00 C+0 HETATM 75 C UNK 0 0.707 4.909 3.026 0.00 0.00 C+0 HETATM 76 C UNK 0 -0.202 4.461 4.210 0.00 0.00 C+0 HETATM 77 C UNK 0 0.675 6.469 3.003 0.00 0.00 C+0 HETATM 78 C UNK 0 1.522 7.155 4.083 0.00 0.00 C+0 HETATM 79 C UNK 0 6.301 7.139 1.162 0.00 0.00 C+0 HETATM 80 O UNK 0 6.894 7.655 -0.044 0.00 0.00 O+0 HETATM 81 C UNK 0 7.273 6.135 1.813 0.00 0.00 C+0 HETATM 82 O UNK 0 7.398 6.392 3.220 0.00 0.00 O+0 HETATM 83 C UNK 0 6.837 4.677 1.605 0.00 0.00 C+0 HETATM 84 O UNK 0 7.960 3.825 1.855 0.00 0.00 O+0 HETATM 85 C UNK 0 5.193 0.091 1.722 0.00 0.00 C+0 HETATM 86 O UNK 0 6.365 0.076 2.557 0.00 0.00 O+0 HETATM 87 C UNK 0 4.809 -1.353 1.383 0.00 0.00 C+0 HETATM 88 O UNK 0 4.404 -2.004 2.601 0.00 0.00 O+0 HETATM 89 C UNK 0 1.804 -4.389 -0.602 0.00 0.00 C+0 HETATM 90 O UNK 0 1.200 -3.774 -1.760 0.00 0.00 O+0 HETATM 91 C UNK 0 0.835 -5.383 0.048 0.00 0.00 C+0 HETATM 92 O UNK 0 -0.062 -5.896 -0.950 0.00 0.00 O+0 HETATM 93 C UNK 0 0.063 -4.714 1.188 0.00 0.00 C+0 HETATM 94 O UNK 0 -0.851 -5.649 1.767 0.00 0.00 O+0 HETATM 95 H UNK 0 0.255 -2.217 2.516 0.00 0.00 H+0 HETATM 96 H UNK 0 1.185 -2.800 3.884 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.452 -3.434 3.601 0.00 0.00 H+0 HETATM 98 H UNK 0 1.315 -5.046 2.924 0.00 0.00 H+0 HETATM 99 H UNK 0 1.453 -2.474 0.335 0.00 0.00 H+0 HETATM 100 H UNK 0 2.790 -0.961 0.800 0.00 0.00 H+0 HETATM 101 H UNK 0 5.024 -0.959 -1.317 0.00 0.00 H+0 HETATM 102 H UNK 0 2.024 -0.412 -1.552 0.00 0.00 H+0 HETATM 103 H UNK 0 3.195 0.305 -2.647 0.00 0.00 H+0 HETATM 104 H UNK 0 2.483 -2.397 -2.337 0.00 0.00 H+0 HETATM 105 H UNK 0 6.355 0.578 -0.049 0.00 0.00 H+0 HETATM 106 H UNK 0 5.349 3.054 -1.091 0.00 0.00 H+0 HETATM 107 H UNK 0 7.023 2.680 -0.597 0.00 0.00 H+0 HETATM 108 H UNK 0 6.986 4.980 -0.537 0.00 0.00 H+0 HETATM 109 H UNK 0 4.321 7.154 0.236 0.00 0.00 H+0 HETATM 110 H UNK 0 4.912 7.365 4.833 0.00 0.00 H+0 HETATM 111 H UNK 0 3.639 8.541 5.018 0.00 0.00 H+0 HETATM 112 H UNK 0 4.328 7.563 7.172 0.00 0.00 H+0 HETATM 113 H UNK 0 2.626 7.308 6.841 0.00 0.00 H+0 HETATM 114 H UNK 0 5.664 5.321 5.518 0.00 0.00 H+0 HETATM 115 H UNK 0 5.941 5.599 7.236 0.00 0.00 H+0 HETATM 116 H UNK 0 5.418 4.008 6.668 0.00 0.00 H+0 HETATM 117 H UNK 0 4.051 5.649 8.890 0.00 0.00 H+0 HETATM 118 H UNK 0 3.523 4.052 8.336 0.00 0.00 H+0 HETATM 119 H UNK 0 2.379 5.401 8.368 0.00 0.00 H+0 HETATM 120 H UNK 0 3.060 3.668 5.827 0.00 0.00 H+0 HETATM 121 H UNK 0 1.864 4.920 6.058 0.00 0.00 H+0 HETATM 122 H UNK 0 4.095 4.862 4.009 0.00 0.00 H+0 HETATM 123 H UNK 0 3.628 2.947 2.977 0.00 0.00 H+0 HETATM 124 H UNK 0 2.429 2.445 0.853 0.00 0.00 H+0 HETATM 125 H UNK 0 1.973 1.356 2.153 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.092 2.393 2.538 0.00 0.00 H+0 HETATM 127 H UNK 0 1.389 2.201 -0.863 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.108 2.879 -1.489 0.00 0.00 H+0 HETATM 129 H UNK 0 0.186 1.168 -1.543 0.00 0.00 H+0 HETATM 130 H UNK 0 0.799 0.037 0.743 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.472 0.255 1.933 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.830 -0.608 -0.978 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.023 -1.556 0.449 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.909 -0.183 1.221 0.00 0.00 H+0 HETATM 135 H UNK 0 -4.850 -1.480 0.746 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.037 -3.977 2.627 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.598 -3.147 2.501 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.802 -5.525 1.705 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.621 -5.927 -0.312 0.00 0.00 H+0 HETATM 140 H UNK 0 -6.231 -3.973 0.506 0.00 0.00 H+0 HETATM 141 H UNK 0 -7.186 -4.375 -1.637 0.00 0.00 H+0 HETATM 142 H UNK 0 -6.776 -7.793 -0.394 0.00 0.00 H+0 HETATM 143 H UNK 0 -8.399 -7.748 0.269 0.00 0.00 H+0 HETATM 144 H UNK 0 -9.462 -8.015 -1.799 0.00 0.00 H+0 HETATM 145 H UNK 0 -8.114 -9.790 -1.598 0.00 0.00 H+0 HETATM 146 H UNK 0 -8.913 -6.113 -3.065 0.00 0.00 H+0 HETATM 147 H UNK 0 -7.817 -8.448 -4.091 0.00 0.00 H+0 HETATM 148 H UNK 0 -5.960 -6.888 -2.785 0.00 0.00 H+0 HETATM 149 H UNK 0 -6.792 -5.747 -4.681 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.956 -3.441 -1.457 0.00 0.00 H+0 HETATM 151 H UNK 0 -5.148 -0.670 -2.133 0.00 0.00 H+0 HETATM 152 H UNK 0 -7.606 -0.433 -4.829 0.00 0.00 H+0 HETATM 153 H UNK 0 -7.837 1.133 -2.949 0.00 0.00 H+0 HETATM 154 H UNK 0 -6.989 1.899 -4.312 0.00 0.00 H+0 HETATM 155 H UNK 0 -6.096 1.360 -2.875 0.00 0.00 H+0 HETATM 156 H UNK 0 -4.692 0.363 -4.671 0.00 0.00 H+0 HETATM 157 H UNK 0 -5.028 -0.283 -6.933 0.00 0.00 H+0 HETATM 158 H UNK 0 -5.680 -2.429 -5.460 0.00 0.00 H+0 HETATM 159 H UNK 0 -3.007 -1.706 -5.343 0.00 0.00 H+0 HETATM 160 H UNK 0 -4.452 -3.245 -3.578 0.00 0.00 H+0 HETATM 161 H UNK 0 -3.048 -1.577 -2.429 0.00 0.00 H+0 HETATM 162 H UNK 0 -1.793 1.049 -2.229 0.00 0.00 H+0 HETATM 163 H UNK 0 -3.531 1.014 -2.360 0.00 0.00 H+0 HETATM 164 H UNK 0 -2.717 2.553 -2.143 0.00 0.00 H+0 HETATM 165 H UNK 0 -5.016 1.016 -0.477 0.00 0.00 H+0 HETATM 166 H UNK 0 -4.585 2.717 -0.366 0.00 0.00 H+0 HETATM 167 H UNK 0 -5.491 2.044 1.531 0.00 0.00 H+0 HETATM 168 H UNK 0 -2.169 2.145 1.556 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.626 4.103 -0.723 0.00 0.00 H+0 HETATM 170 H UNK 0 -3.071 4.088 0.255 0.00 0.00 H+0 HETATM 171 H UNK 0 -1.917 4.400 2.269 0.00 0.00 H+0 HETATM 172 H UNK 0 -1.477 5.681 1.167 0.00 0.00 H+0 HETATM 173 H UNK 0 0.760 4.482 -0.538 0.00 0.00 H+0 HETATM 174 H UNK 0 0.673 5.998 0.271 0.00 0.00 H+0 HETATM 175 H UNK 0 2.041 4.925 0.572 0.00 0.00 H+0 HETATM 176 H UNK 0 0.088 4.926 5.153 0.00 0.00 H+0 HETATM 177 H UNK 0 -1.243 4.764 4.079 0.00 0.00 H+0 HETATM 178 H UNK 0 -0.179 3.380 4.376 0.00 0.00 H+0 HETATM 179 H UNK 0 1.028 6.861 2.047 0.00 0.00 H+0 HETATM 180 H UNK 0 -0.360 6.820 3.095 0.00 0.00 H+0 HETATM 181 H UNK 0 1.452 8.241 3.932 0.00 0.00 H+0 HETATM 182 H UNK 0 1.088 6.965 5.070 0.00 0.00 H+0 HETATM 183 H UNK 0 6.145 7.993 1.830 0.00 0.00 H+0 HETATM 184 H UNK 0 7.607 8.259 0.233 0.00 0.00 H+0 HETATM 185 H UNK 0 8.280 6.277 1.401 0.00 0.00 H+0 HETATM 186 H UNK 0 7.973 5.678 3.560 0.00 0.00 H+0 HETATM 187 H UNK 0 6.080 4.415 2.354 0.00 0.00 H+0 HETATM 188 H UNK 0 7.591 2.920 1.933 0.00 0.00 H+0 HETATM 189 H UNK 0 4.400 0.555 2.320 0.00 0.00 H+0 HETATM 190 H UNK 0 6.150 -0.553 3.275 0.00 0.00 H+0 HETATM 191 H UNK 0 5.685 -1.910 1.028 0.00 0.00 H+0 HETATM 192 H UNK 0 3.945 -2.831 2.337 0.00 0.00 H+0 HETATM 193 H UNK 0 2.684 -4.929 -0.971 0.00 0.00 H+0 HETATM 194 H UNK 0 0.615 -4.474 -2.128 0.00 0.00 H+0 HETATM 195 H UNK 0 1.393 -6.239 0.447 0.00 0.00 H+0 HETATM 196 H UNK 0 -0.662 -6.503 -0.475 0.00 0.00 H+0 HETATM 197 H UNK 0 -0.532 -3.883 0.792 0.00 0.00 H+0 HETATM 198 H UNK 0 -1.692 -5.566 1.262 0.00 0.00 H+0 CONECT 1 2 95 96 97 CONECT 2 3 93 1 98 CONECT 3 4 2 CONECT 4 89 3 5 99 CONECT 5 4 6 CONECT 6 87 7 5 100 CONECT 7 6 10 8 101 CONECT 8 9 7 102 103 CONECT 9 8 104 CONECT 10 7 11 CONECT 11 85 10 12 105 CONECT 12 13 11 CONECT 13 12 14 106 107 CONECT 14 83 15 13 108 CONECT 15 14 16 CONECT 16 79 15 17 109 CONECT 17 18 16 CONECT 18 20 19 17 CONECT 19 18 CONECT 20 21 18 78 27 CONECT 21 20 22 110 111 CONECT 22 21 23 112 113 CONECT 23 22 26 24 25 CONECT 24 23 114 115 116 CONECT 25 23 117 118 119 CONECT 26 27 23 120 121 CONECT 27 26 122 28 20 CONECT 28 29 75 27 CONECT 29 28 30 123 CONECT 30 31 29 124 125 CONECT 31 126 32 73 30 CONECT 32 33 34 70 31 CONECT 33 32 127 128 129 CONECT 34 35 32 130 131 CONECT 35 36 34 132 133 CONECT 36 37 35 66 134 CONECT 37 36 38 CONECT 38 54 39 37 135 CONECT 39 40 38 CONECT 40 41 39 136 137 CONECT 41 43 40 42 138 CONECT 42 41 139 CONECT 43 54 41 44 140 CONECT 44 43 45 CONECT 45 44 52 46 141 CONECT 46 47 45 CONECT 47 48 46 142 143 CONECT 48 49 50 47 144 CONECT 49 48 145 CONECT 50 52 48 51 146 CONECT 51 50 147 CONECT 52 45 50 53 148 CONECT 53 52 149 CONECT 54 38 43 55 150 CONECT 55 54 56 CONECT 56 55 64 57 151 CONECT 57 56 58 CONECT 58 57 60 59 152 CONECT 59 58 153 154 155 CONECT 60 61 62 58 156 CONECT 61 60 157 CONECT 62 63 60 64 158 CONECT 63 62 159 CONECT 64 62 56 65 160 CONECT 65 64 161 CONECT 66 67 68 36 70 CONECT 67 66 162 163 164 CONECT 68 66 69 165 166 CONECT 69 68 167 CONECT 70 168 66 32 71 CONECT 71 70 72 169 170 CONECT 72 71 73 171 172 CONECT 73 74 72 31 75 CONECT 74 73 173 174 175 CONECT 75 76 73 28 77 CONECT 76 75 176 177 178 CONECT 77 75 78 179 180 CONECT 78 77 20 181 182 CONECT 79 16 81 80 183 CONECT 80 79 184 CONECT 81 79 83 82 185 CONECT 82 81 186 CONECT 83 81 14 84 187 CONECT 84 83 188 CONECT 85 11 87 86 189 CONECT 86 85 190 CONECT 87 85 6 88 191 CONECT 88 87 192 CONECT 89 91 4 90 193 CONECT 90 89 194 CONECT 91 93 89 92 195 CONECT 92 91 196 CONECT 93 91 2 94 197 CONECT 94 93 198 CONECT 95 1 CONECT 96 1 CONECT 97 1 CONECT 98 2 CONECT 99 4 CONECT 100 6 CONECT 101 7 CONECT 102 8 CONECT 103 8 CONECT 104 9 CONECT 105 11 CONECT 106 13 CONECT 107 13 CONECT 108 14 CONECT 109 16 CONECT 110 21 CONECT 111 21 CONECT 112 22 CONECT 113 22 CONECT 114 24 CONECT 115 24 CONECT 116 24 CONECT 117 25 CONECT 118 25 CONECT 119 25 CONECT 120 26 CONECT 121 26 CONECT 122 27 CONECT 123 29 CONECT 124 30 CONECT 125 30 CONECT 126 31 CONECT 127 33 CONECT 128 33 CONECT 129 33 CONECT 130 34 CONECT 131 34 CONECT 132 35 CONECT 133 35 CONECT 134 36 CONECT 135 38 CONECT 136 40 CONECT 137 40 CONECT 138 41 CONECT 139 42 CONECT 140 43 CONECT 141 45 CONECT 142 47 CONECT 143 47 CONECT 144 48 CONECT 145 49 CONECT 146 50 CONECT 147 51 CONECT 148 52 CONECT 149 53 CONECT 150 54 CONECT 151 56 CONECT 152 58 CONECT 153 59 CONECT 154 59 CONECT 155 59 CONECT 156 60 CONECT 157 61 CONECT 158 62 CONECT 159 63 CONECT 160 64 CONECT 161 65 CONECT 162 67 CONECT 163 67 CONECT 164 67 CONECT 165 68 CONECT 166 68 CONECT 167 69 CONECT 168 70 CONECT 169 71 CONECT 170 71 CONECT 171 72 CONECT 172 72 CONECT 173 74 CONECT 174 74 CONECT 175 74 CONECT 176 76 CONECT 177 76 CONECT 178 76 CONECT 179 77 CONECT 180 77 CONECT 181 78 CONECT 182 78 CONECT 183 79 CONECT 184 80 CONECT 185 81 CONECT 186 82 CONECT 187 83 CONECT 188 84 CONECT 189 85 CONECT 190 86 CONECT 191 87 CONECT 192 88 CONECT 193 89 CONECT 194 90 CONECT 195 91 CONECT 196 92 CONECT 197 93 CONECT 198 94 MASTER 0 0 0 0 0 0 0 0 198 0 416 0 END SMILES for NP0038221 (yemuoside YM32)[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[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 NP0038221 (yemuoside YM32)InChI=1S/C64H104O30/c1-25-36(69)40(73)45(78)54(86-25)92-50-31(20-65)88-52(48(81)43(50)76)85-23-32-39(72)42(75)47(80)56(89-32)94-58(82)64-17-15-59(3,4)19-28(64)27-9-10-34-60(5)13-12-35(61(6,24-66)33(60)11-14-63(34,8)62(27,7)16-18-64)90-57-51(93-55-46(79)41(74)37(70)26(2)87-55)49(30(68)22-84-57)91-53-44(77)38(71)29(67)21-83-53/h9,25-26,28-57,65-81H,10-24H2,1-8H3/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+,64-/m0/s1 3D Structure for NP0038221 (yemuoside YM32) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C64H104O30 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1353.5060 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1352.66124 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,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)-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,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[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/C64H104O30/c1-25-36(69)40(73)45(78)54(86-25)92-50-31(20-65)88-52(48(81)43(50)76)85-23-32-39(72)42(75)47(80)56(89-32)94-58(82)64-17-15-59(3,4)19-28(64)27-9-10-34-60(5)13-12-35(61(6,24-66)33(60)11-14-63(34,8)62(27,7)16-18-64)90-57-51(93-55-46(79)41(74)37(70)26(2)87-55)49(30(68)22-84-57)91-53-44(77)38(71)29(67)21-83-53/h9,25-26,28-57,65-81H,10-24H2,1-8H3/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+,64-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NRZSZGXBAKLILI-JOROHNRMSA-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 | 44139126 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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