Showing NP-Card for 7-oxomogroside V (NP0032923)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 23:36:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:02:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0032923 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 7-oxomogroside V | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 7-oxomogroside V is found in Siraitia grosvenorii. It was first documented in 2007 (Akihisa, T., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0032923 (7-oxomogroside V )
Mrv1652306202101363D
190198 0 0 0 0 999 V2000
-4.6678 4.2894 -4.5483 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0032923 (7-oxomogroside V )
RDKit 3D
190198 0 0 0 0 0 0 0 0999 V2000
-4.6678 4.2894 -4.5483 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6928 3.1750 -4.1339 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3110 3.7534 -3.7614 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6922 4.7430 -4.7592 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2649 5.1908 -4.3485 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6296 4.0744 -4.4652 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0140 3.4995 -3.2093 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9415 4.3725 -2.5603 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7825 3.7732 -1.5618 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2256 3.7221 -2.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0614 3.0726 -1.1437 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0032923 (7-oxomogroside V )
Mrv1652306202101363D
190198 0 0 0 0 999 V2000
-4.6678 4.2894 -4.5483 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.7825 3.7732 -1.5618 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.4724 -1.4483 7.9807 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7954 -0.8621 8.2913 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2169 -1.2450 9.5964 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4733 -0.6511 9.9689 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9081 -1.2131 11.3325 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0995 -0.7328 12.4054 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3585 0.8802 9.9763 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6120 1.4890 10.2952 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8931 1.3657 8.6023 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6994 2.7884 8.6472 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6006 0.6618 8.2029 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2402 1.0696 6.8725 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7926 -4.9324 7.4098 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5217 -5.5083 8.6922 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1649 -5.4132 6.9349 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1630 -6.8422 6.7823 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5647 -4.7646 5.6094 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9314 -5.1203 5.3379 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8606 -0.8554 3.3996 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1583 0.6557 3.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1324 -1.5986 3.8911 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8130 -0.8664 -0.1110 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0961 -2.2500 -0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7992 0.2078 -0.6892 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8594 0.6252 0.3007 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4117 1.4760 -1.3207 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5112 1.1441 -2.3390 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8884 0.3053 -3.5025 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3230 4.8019 -5.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6611 3.8951 -4.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7779 5.0326 -3.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5645 2.5235 -5.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3663 4.2328 -2.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6247 2.9121 -3.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3361 5.6242 -4.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6607 4.2594 -5.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3109 5.5542 -3.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1303 3.3870 -2.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7693 4.4645 -0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5777 4.7474 -2.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2634 3.2176 -3.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0264 1.9650 -2.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8367 0.4474 -2.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4872 -0.7299 0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6080 0.3946 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1155 -0.2982 -0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2627 2.5360 -0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9151 2.1620 -1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6722 2.5627 -3.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2651 4.8180 -2.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3861 4.3140 -1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8151 3.9112 -3.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9710 1.9800 -0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1779 3.1862 0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2770 0.6950 -1.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4462 0.1502 -1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5364 2.2787 -4.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4138 2.1277 -5.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2439 1.9503 -8.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1864 0.0871 -7.8842 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6634 1.0109 -9.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2017 2.1274 -6.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0699 -1.1292 -7.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4111 -0.9289 -9.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5676 0.6455 -7.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4584 -1.3776 -7.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4046 -0.9376 -5.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0780 0.0665 -4.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9917 7.6966 -5.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4068 6.0312 -4.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6004 7.1156 -3.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0518 5.1157 -6.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7802 6.8150 -7.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5886 5.7391 -7.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3416 7.3743 -5.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5182 3.0584 -2.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4926 2.2934 -3.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6995 1.4677 -4.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7399 0.1435 -2.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5417 -0.5241 -3.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1085 0.6876 0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5796 1.5170 0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7450 2.1667 -0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8234 -1.5569 -1.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3194 -2.1648 1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1846 0.5020 1.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0110 -2.2039 2.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0776 -0.7391 2.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3243 0.3887 3.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5216 -1.0806 4.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8739 -0.8774 5.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1418 -2.8090 6.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5043 -3.0067 8.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3491 -3.1049 7.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0640 -3.3114 8.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5263 -1.1926 7.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2304 -0.9700 9.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9509 -0.9587 11.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8174 -2.3042 11.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4361 0.1509 12.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6346 1.2143 10.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4949 2.4379 10.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6749 1.1986 7.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2154 3.0049 7.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2190 0.9841 8.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4903 0.4714 6.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0267 -5.3155 6.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1254 -5.1165 9.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9234 -5.2046 7.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6487 -7.1961 7.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9636 -5.1733 4.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9447 -6.0977 5.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0004 0.9632 2.9353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3080 1.2911 3.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4239 0.8899 4.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0652 -2.6805 3.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2876 -1.4371 4.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0343 -1.2384 3.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1048 -2.2397 0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6832 -3.0536 0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9351 -2.5220 -1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1928 -0.2772 -1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2830 1.3163 -0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5963 2.0293 -1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7681 2.1538 -0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4838 -0.6569 -3.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6053 0.0926 -4.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0541 0.8370 -3.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
32 33 1 0 0 0 0
62 63 1 0 0 0 0
56 57 1 0 0 0 0
29 38 1 0 0 0 0
38 36 1 0 0 0 0
36 34 1 0 0 0 0
34 31 1 0 0 0 0
56 55 1 0 0 0 0
57 81 1 0 0 0 0
81 53 1 0 0 0 0
54 55 1 0 0 0 0
54 53 1 0 0 0 0
31 30 1 0 0 0 0
30 29 1 0 0 0 0
34 35 1 0 0 0 0
36 37 1 0 0 0 0
54 84 1 0 0 0 0
53 52 2 0 0 0 0
52 50 1 0 0 0 0
50 49 1 0 0 0 0
84 49 1 0 0 0 0
38 39 1 0 0 0 0
7 27 1 0 0 0 0
27 25 1 0 0 0 0
25 23 1 0 0 0 0
84 86 1 0 0 0 0
49 47 1 0 0 0 0
89 88 1 0 0 0 0
88 86 1 0 0 0 0
89 47 1 0 0 0 0
23 9 1 0 0 0 0
9 8 1 0 0 0 0
8 7 1 0 0 0 0
23 24 1 0 0 0 0
25 26 1 0 0 0 0
47 46 1 0 0 0 0
46 45 1 0 0 0 0
45 44 1 0 0 0 0
44 89 1 0 0 0 0
27 28 1 0 0 0 0
89 90 1 6 0 0 0
44 2 1 0 0 0 0
49146 1 6 0 0 0
10 11 1 0 0 0 0
84 85 1 1 0 0 0
57 58 1 0 0 0 0
12 11 1 0 0 0 0
81 82 1 6 0 0 0
29 28 1 0 0 0 0
81 83 1 0 0 0 0
12 21 1 0 0 0 0
54148 1 6 0 0 0
21 19 1 0 0 0 0
86 87 1 0 0 0 0
19 17 1 0 0 0 0
47 48 1 1 0 0 0
17 14 1 0 0 0 0
2 1 1 0 0 0 0
14 13 1 0 0 0 0
2 3 1 0 0 0 0
13 12 1 0 0 0 0
3 4 1 0 0 0 0
17 18 1 0 0 0 0
4 5 1 0 0 0 0
19 20 1 0 0 0 0
5 40 1 0 0 0 0
21 22 1 0 0 0 0
40 41 1 0 0 0 0
5 6 1 0 0 0 0
40 42 1 0 0 0 0
40 43 1 6 0 0 0
15 16 1 0 0 0 0
50 51 2 0 0 0 0
7 6 1 0 0 0 0
59 79 1 0 0 0 0
79 77 1 0 0 0 0
77 75 1 0 0 0 0
75 61 1 0 0 0 0
61 60 1 0 0 0 0
60 59 1 0 0 0 0
75 76 1 0 0 0 0
77 78 1 0 0 0 0
79 80 1 0 0 0 0
64 73 1 0 0 0 0
73 71 1 0 0 0 0
71 69 1 0 0 0 0
69 66 1 0 0 0 0
66 65 1 0 0 0 0
65 64 1 0 0 0 0
69 70 1 0 0 0 0
71 72 1 0 0 0 0
73 74 1 0 0 0 0
67 68 1 0 0 0 0
31 32 1 0 0 0 0
14 15 1 0 0 0 0
9 10 1 0 0 0 0
61 62 1 0 0 0 0
59 58 1 0 0 0 0
66 67 1 0 0 0 0
64 63 1 0 0 0 0
29120 1 6 0 0 0
34125 1 1 0 0 0
35126 1 0 0 0 0
36127 1 6 0 0 0
37128 1 0 0 0 0
38129 1 1 0 0 0
39130 1 0 0 0 0
32122 1 0 0 0 0
32123 1 0 0 0 0
31121 1 6 0 0 0
33124 1 0 0 0 0
12104 1 6 0 0 0
17109 1 1 0 0 0
18110 1 0 0 0 0
19111 1 6 0 0 0
20112 1 0 0 0 0
21113 1 1 0 0 0
22114 1 0 0 0 0
15106 1 0 0 0 0
15107 1 0 0 0 0
14105 1 6 0 0 0
16108 1 0 0 0 0
7100 1 1 0 0 0
23115 1 1 0 0 0
24116 1 0 0 0 0
25117 1 1 0 0 0
26118 1 0 0 0 0
27119 1 6 0 0 0
10102 1 0 0 0 0
10103 1 0 0 0 0
9101 1 1 0 0 0
43137 1 0 0 0 0
59154 1 1 0 0 0
75169 1 6 0 0 0
76170 1 0 0 0 0
77171 1 1 0 0 0
78172 1 0 0 0 0
79173 1 6 0 0 0
80174 1 0 0 0 0
62156 1 0 0 0 0
62157 1 0 0 0 0
61155 1 1 0 0 0
56151 1 0 0 0 0
56152 1 0 0 0 0
57153 1 1 0 0 0
55149 1 0 0 0 0
55150 1 0 0 0 0
52147 1 0 0 0 0
88186 1 0 0 0 0
88187 1 0 0 0 0
86184 1 6 0 0 0
46141 1 0 0 0 0
46142 1 0 0 0 0
45139 1 0 0 0 0
45140 1 0 0 0 0
44138 1 1 0 0 0
90188 1 0 0 0 0
90189 1 0 0 0 0
90190 1 0 0 0 0
2 94 1 6 0 0 0
85181 1 0 0 0 0
85182 1 0 0 0 0
85183 1 0 0 0 0
82175 1 0 0 0 0
82176 1 0 0 0 0
82177 1 0 0 0 0
83178 1 0 0 0 0
83179 1 0 0 0 0
83180 1 0 0 0 0
87185 1 0 0 0 0
48143 1 0 0 0 0
48144 1 0 0 0 0
48145 1 0 0 0 0
1 91 1 0 0 0 0
1 92 1 0 0 0 0
1 93 1 0 0 0 0
3 95 1 0 0 0 0
3 96 1 0 0 0 0
4 97 1 0 0 0 0
4 98 1 0 0 0 0
5 99 1 1 0 0 0
41131 1 0 0 0 0
41132 1 0 0 0 0
41133 1 0 0 0 0
42134 1 0 0 0 0
42135 1 0 0 0 0
42136 1 0 0 0 0
64158 1 6 0 0 0
69163 1 1 0 0 0
70164 1 0 0 0 0
71165 1 6 0 0 0
72166 1 0 0 0 0
73167 1 1 0 0 0
74168 1 0 0 0 0
67160 1 0 0 0 0
67161 1 0 0 0 0
66159 1 6 0 0 0
68162 1 0 0 0 0
M END
> <DATABASE_ID>
NP0032923
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@]([H])(C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]5([H])C(=O)C([H])=C6[C@@]([H])(C([H])([H])C([H])([H])[C@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C6(C([H])([H])[H])C([H])([H])[H])[C@]5(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]34C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([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/C60H100O30/c1-22(9-11-34(57(4,5)80)89-55-49(90-54-48(79)42(73)37(68)29(19-63)85-54)44(75)39(70)31(87-55)21-82-52-46(77)41(72)36(67)28(18-62)84-52)23-13-14-58(6)50-26(64)15-25-24(60(50,8)32(65)16-59(23,58)7)10-12-33(56(25,2)3)88-53-47(78)43(74)38(69)30(86-53)20-81-51-45(76)40(71)35(66)27(17-61)83-51/h15,22-24,27-55,61-63,65-80H,9-14,16-21H2,1-8H3/t22-,23+,24+,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+,52+,53-,54-,55-,58-,59+,60+/m0/s1
> <INCHI_KEY>
KKPUJPQFRHRSKB-BIAVSEJESA-N
> <FORMULA>
C60H100O30
> <MOLECULAR_WEIGHT>
1301.43
> <EXACT_MASS>
1300.62994182
> <JCHEM_ACCEPTOR_COUNT>
30
> <JCHEM_ATOM_COUNT>
190
> <JCHEM_AVERAGE_POLARIZABILITY>
134.75874421782262
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2R,5S,10S,11S,14R,15R,17R)-14-[(2S,5R)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-6-hydroxy-6-methylheptan-2-yl]-17-hydroxy-1,6,6,11,15-pentamethyl-5-{[(2R,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]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-9-one
> <ALOGPS_LOGP>
-0.81
> <JCHEM_LOGP>
-5.0386031573333305
> <ALOGPS_LOGS>
-2.43
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.085979715651249
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.676537552443346
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786130721304886
> <JCHEM_POLAR_SURFACE_AREA>
493.7400000000002
> <JCHEM_REFRACTIVITY>
301.3849
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.88e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10S,11S,14R,15R,17R)-14-[(2S,5R)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-6-hydroxy-6-methylheptan-2-yl]-17-hydroxy-1,6,6,11,15-pentamethyl-5-{[(2R,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]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-9-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0032923 (7-oxomogroside V )
RDKit 3D
190198 0 0 0 0 0 0 0 0999 V2000
-4.6678 4.2894 -4.5483 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6928 3.1750 -4.1339 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3110 3.7534 -3.7614 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6922 4.7430 -4.7592 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2649 5.1908 -4.3485 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6296 4.0744 -4.4652 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0140 3.4995 -3.2093 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9415 4.3725 -2.5603 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7825 3.7732 -1.5618 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2256 3.7221 -2.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0614 3.0726 -1.1437 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2693 2.5317 -1.6859 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7605 1.6138 -0.7042 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9800 0.9722 -1.0852 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3456 -0.0791 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4307 -0.8984 -0.4493 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0921 2.0192 -1.2320 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3321 1.4129 -1.6122 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6784 3.0349 -2.2940 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6798 4.0614 -2.3689 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3071 3.6419 -1.9860 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0032923 (7-oxomogroside V )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 -4.668 4.289 -4.548 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.693 3.175 -4.134 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.311 3.753 -3.761 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.692 4.743 -4.759 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.265 5.191 -4.348 0.00 0.00 C+0 HETATM 6 O UNK 0 0.630 4.074 -4.465 0.00 0.00 O+0 HETATM 7 C UNK 0 1.014 3.499 -3.209 0.00 0.00 C+0 HETATM 8 O UNK 0 1.942 4.372 -2.560 0.00 0.00 O+0 HETATM 9 C UNK 0 2.783 3.773 -1.562 0.00 0.00 C+0 HETATM 10 C UNK 0 4.226 3.722 -2.094 0.00 0.00 C+0 HETATM 11 O UNK 0 5.061 3.073 -1.144 0.00 0.00 O+0 HETATM 12 C UNK 0 6.269 2.532 -1.686 0.00 0.00 C+0 HETATM 13 O UNK 0 6.761 1.614 -0.704 0.00 0.00 O+0 HETATM 14 C UNK 0 7.980 0.972 -1.085 0.00 0.00 C+0 HETATM 15 C UNK 0 8.346 -0.079 -0.029 0.00 0.00 C+0 HETATM 16 O UNK 0 9.431 -0.898 -0.449 0.00 0.00 O+0 HETATM 17 C UNK 0 9.092 2.019 -1.232 0.00 0.00 C+0 HETATM 18 O UNK 0 10.332 1.413 -1.612 0.00 0.00 O+0 HETATM 19 C UNK 0 8.678 3.035 -2.294 0.00 0.00 C+0 HETATM 20 O UNK 0 9.680 4.061 -2.369 0.00 0.00 O+0 HETATM 21 C UNK 0 7.307 3.642 -1.986 0.00 0.00 C+0 HETATM 22 O UNK 0 6.940 4.474 -3.102 0.00 0.00 O+0 HETATM 23 C UNK 0 2.281 2.405 -1.054 0.00 0.00 C+0 HETATM 24 O UNK 0 1.019 2.577 -0.376 0.00 0.00 O+0 HETATM 25 C UNK 0 2.051 1.419 -2.206 0.00 0.00 C+0 HETATM 26 O UNK 0 3.229 0.637 -2.488 0.00 0.00 O+0 HETATM 27 C UNK 0 1.642 2.126 -3.506 0.00 0.00 C+0 HETATM 28 O UNK 0 0.736 1.244 -4.191 0.00 0.00 O+0 HETATM 29 C UNK 0 0.950 1.198 -5.603 0.00 0.00 C+0 HETATM 30 O UNK 0 -0.327 1.060 -6.229 0.00 0.00 O+0 HETATM 31 C UNK 0 -0.226 1.018 -7.666 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.652 0.981 -8.222 0.00 0.00 C+0 HETATM 33 O UNK 0 -2.375 2.115 -7.734 0.00 0.00 O+0 HETATM 34 C UNK 0 0.586 -0.202 -8.110 0.00 0.00 C+0 HETATM 35 O UNK 0 0.755 -0.222 -9.528 0.00 0.00 O+0 HETATM 36 C UNK 0 1.963 -0.171 -7.443 0.00 0.00 C+0 HETATM 37 O UNK 0 2.670 -1.378 -7.772 0.00 0.00 O+0 HETATM 38 C UNK 0 1.840 -0.024 -5.926 0.00 0.00 C+0 HETATM 39 O UNK 0 3.168 0.086 -5.384 0.00 0.00 O+0 HETATM 40 C UNK 0 0.273 6.357 -5.239 0.00 0.00 C+0 HETATM 41 C UNK 0 1.650 6.815 -4.739 0.00 0.00 C+0 HETATM 42 C UNK 0 0.390 5.974 -6.721 0.00 0.00 C+0 HETATM 43 O UNK 0 -0.592 7.497 -5.125 0.00 0.00 O+0 HETATM 44 C UNK 0 -4.304 2.335 -2.967 0.00 0.00 C+0 HETATM 45 C UNK 0 -5.646 1.650 -3.382 0.00 0.00 C+0 HETATM 46 C UNK 0 -5.735 0.304 -2.632 0.00 0.00 C+0 HETATM 47 C UNK 0 -4.649 0.396 -1.545 0.00 0.00 C+0 HETATM 48 C UNK 0 -5.289 1.234 -0.392 0.00 0.00 C+0 HETATM 49 C UNK 0 -4.099 -0.962 -1.018 0.00 0.00 C+0 HETATM 50 C UNK 0 -5.178 -1.814 -0.378 0.00 0.00 C+0 HETATM 51 O UNK 0 -5.949 -2.498 -1.050 0.00 0.00 O+0 HETATM 52 C UNK 0 -5.375 -1.745 1.082 0.00 0.00 C+0 HETATM 53 C UNK 0 -4.516 -1.118 1.905 0.00 0.00 C+0 HETATM 54 C UNK 0 -3.157 -0.586 1.420 0.00 0.00 C+0 HETATM 55 C UNK 0 -2.071 -1.109 2.401 0.00 0.00 C+0 HETATM 56 C UNK 0 -2.342 -0.703 3.847 0.00 0.00 C+0 HETATM 57 C UNK 0 -3.678 -1.266 4.334 0.00 0.00 C+0 HETATM 58 O UNK 0 -3.592 -2.699 4.372 0.00 0.00 O+0 HETATM 59 C UNK 0 -3.387 -3.233 5.683 0.00 0.00 C+0 HETATM 60 O UNK 0 -2.076 -2.892 6.130 0.00 0.00 O+0 HETATM 61 C UNK 0 -1.767 -3.400 7.434 0.00 0.00 C+0 HETATM 62 C UNK 0 -0.384 -2.872 7.836 0.00 0.00 C+0 HETATM 63 O UNK 0 -0.472 -1.448 7.981 0.00 0.00 O+0 HETATM 64 C UNK 0 0.795 -0.862 8.291 0.00 0.00 C+0 HETATM 65 O UNK 0 1.217 -1.245 9.596 0.00 0.00 O+0 HETATM 66 C UNK 0 2.473 -0.651 9.969 0.00 0.00 C+0 HETATM 67 C UNK 0 2.908 -1.213 11.332 0.00 0.00 C+0 HETATM 68 O UNK 0 2.099 -0.733 12.405 0.00 0.00 O+0 HETATM 69 C UNK 0 2.358 0.880 9.976 0.00 0.00 C+0 HETATM 70 O UNK 0 3.612 1.489 10.295 0.00 0.00 O+0 HETATM 71 C UNK 0 1.893 1.366 8.602 0.00 0.00 C+0 HETATM 72 O UNK 0 1.699 2.788 8.647 0.00 0.00 O+0 HETATM 73 C UNK 0 0.601 0.662 8.203 0.00 0.00 C+0 HETATM 74 O UNK 0 0.240 1.070 6.872 0.00 0.00 O+0 HETATM 75 C UNK 0 -1.793 -4.932 7.410 0.00 0.00 C+0 HETATM 76 O UNK 0 -1.522 -5.508 8.692 0.00 0.00 O+0 HETATM 77 C UNK 0 -3.165 -5.413 6.935 0.00 0.00 C+0 HETATM 78 O UNK 0 -3.163 -6.842 6.782 0.00 0.00 O+0 HETATM 79 C UNK 0 -3.565 -4.765 5.609 0.00 0.00 C+0 HETATM 80 O UNK 0 -4.931 -5.120 5.338 0.00 0.00 O+0 HETATM 81 C UNK 0 -4.861 -0.855 3.400 0.00 0.00 C+0 HETATM 82 C UNK 0 -5.158 0.656 3.567 0.00 0.00 C+0 HETATM 83 C UNK 0 -6.132 -1.599 3.891 0.00 0.00 C+0 HETATM 84 C UNK 0 -2.813 -0.866 -0.111 0.00 0.00 C+0 HETATM 85 C UNK 0 -2.096 -2.250 -0.233 0.00 0.00 C+0 HETATM 86 C UNK 0 -1.799 0.208 -0.689 0.00 0.00 C+0 HETATM 87 O UNK 0 -0.859 0.625 0.301 0.00 0.00 O+0 HETATM 88 C UNK 0 -2.412 1.476 -1.321 0.00 0.00 C+0 HETATM 89 C UNK 0 -3.511 1.144 -2.339 0.00 0.00 C+0 HETATM 90 C UNK 0 -2.888 0.305 -3.502 0.00 0.00 C+0 HETATM 91 H UNK 0 -4.323 4.802 -5.452 0.00 0.00 H+0 HETATM 92 H UNK 0 -5.661 3.895 -4.782 0.00 0.00 H+0 HETATM 93 H UNK 0 -4.778 5.033 -3.752 0.00 0.00 H+0 HETATM 94 H UNK 0 -3.564 2.523 -5.006 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.366 4.233 -2.776 0.00 0.00 H+0 HETATM 96 H UNK 0 -1.625 2.912 -3.685 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.336 5.624 -4.831 0.00 0.00 H+0 HETATM 98 H UNK 0 -1.661 4.259 -5.742 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.311 5.554 -3.312 0.00 0.00 H+0 HETATM 100 H UNK 0 0.130 3.387 -2.577 0.00 0.00 H+0 HETATM 101 H UNK 0 2.769 4.465 -0.710 0.00 0.00 H+0 HETATM 102 H UNK 0 4.578 4.747 -2.252 0.00 0.00 H+0 HETATM 103 H UNK 0 4.263 3.218 -3.065 0.00 0.00 H+0 HETATM 104 H UNK 0 6.026 1.965 -2.594 0.00 0.00 H+0 HETATM 105 H UNK 0 7.837 0.447 -2.040 0.00 0.00 H+0 HETATM 106 H UNK 0 7.487 -0.730 0.169 0.00 0.00 H+0 HETATM 107 H UNK 0 8.608 0.395 0.924 0.00 0.00 H+0 HETATM 108 H UNK 0 10.116 -0.298 -0.816 0.00 0.00 H+0 HETATM 109 H UNK 0 9.263 2.536 -0.279 0.00 0.00 H+0 HETATM 110 H UNK 0 10.915 2.162 -1.860 0.00 0.00 H+0 HETATM 111 H UNK 0 8.672 2.563 -3.285 0.00 0.00 H+0 HETATM 112 H UNK 0 9.265 4.818 -2.831 0.00 0.00 H+0 HETATM 113 H UNK 0 7.386 4.314 -1.123 0.00 0.00 H+0 HETATM 114 H UNK 0 6.815 3.911 -3.887 0.00 0.00 H+0 HETATM 115 H UNK 0 2.971 1.980 -0.318 0.00 0.00 H+0 HETATM 116 H UNK 0 1.178 3.186 0.372 0.00 0.00 H+0 HETATM 117 H UNK 0 1.277 0.695 -1.922 0.00 0.00 H+0 HETATM 118 H UNK 0 3.446 0.150 -1.668 0.00 0.00 H+0 HETATM 119 H UNK 0 2.536 2.279 -4.123 0.00 0.00 H+0 HETATM 120 H UNK 0 1.414 2.128 -5.955 0.00 0.00 H+0 HETATM 121 H UNK 0 0.244 1.950 -8.006 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.186 0.087 -7.884 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.663 1.011 -9.316 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.202 2.127 -6.773 0.00 0.00 H+0 HETATM 125 H UNK 0 0.070 -1.129 -7.830 0.00 0.00 H+0 HETATM 126 H UNK 0 1.411 -0.929 -9.700 0.00 0.00 H+0 HETATM 127 H UNK 0 2.568 0.646 -7.859 0.00 0.00 H+0 HETATM 128 H UNK 0 3.458 -1.378 -7.192 0.00 0.00 H+0 HETATM 129 H UNK 0 1.405 -0.938 -5.501 0.00 0.00 H+0 HETATM 130 H UNK 0 3.078 0.067 -4.406 0.00 0.00 H+0 HETATM 131 H UNK 0 1.992 7.697 -5.293 0.00 0.00 H+0 HETATM 132 H UNK 0 2.407 6.031 -4.843 0.00 0.00 H+0 HETATM 133 H UNK 0 1.600 7.116 -3.686 0.00 0.00 H+0 HETATM 134 H UNK 0 1.052 5.116 -6.871 0.00 0.00 H+0 HETATM 135 H UNK 0 0.780 6.815 -7.306 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.589 5.739 -7.153 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.342 7.374 -5.732 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.518 3.058 -2.168 0.00 0.00 H+0 HETATM 139 H UNK 0 -6.493 2.293 -3.116 0.00 0.00 H+0 HETATM 140 H UNK 0 -5.699 1.468 -4.462 0.00 0.00 H+0 HETATM 141 H UNK 0 -6.740 0.144 -2.227 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.542 -0.524 -3.324 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.109 0.688 0.085 0.00 0.00 H+0 HETATM 144 H UNK 0 -4.580 1.517 0.384 0.00 0.00 H+0 HETATM 145 H UNK 0 -5.745 2.167 -0.738 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.823 -1.557 -1.899 0.00 0.00 H+0 HETATM 147 H UNK 0 -6.319 -2.165 1.406 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.185 0.502 1.539 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.011 -2.204 2.361 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.078 -0.739 2.138 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.324 0.389 3.938 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.522 -1.081 4.467 0.00 0.00 H+0 HETATM 153 H UNK 0 -3.874 -0.877 5.343 0.00 0.00 H+0 HETATM 154 H UNK 0 -4.142 -2.809 6.358 0.00 0.00 H+0 HETATM 155 H UNK 0 -2.504 -3.007 8.147 0.00 0.00 H+0 HETATM 156 H UNK 0 0.349 -3.105 7.055 0.00 0.00 H+0 HETATM 157 H UNK 0 -0.064 -3.311 8.786 0.00 0.00 H+0 HETATM 158 H UNK 0 1.526 -1.193 7.541 0.00 0.00 H+0 HETATM 159 H UNK 0 3.230 -0.970 9.240 0.00 0.00 H+0 HETATM 160 H UNK 0 3.951 -0.959 11.550 0.00 0.00 H+0 HETATM 161 H UNK 0 2.817 -2.304 11.330 0.00 0.00 H+0 HETATM 162 H UNK 0 2.436 0.151 12.639 0.00 0.00 H+0 HETATM 163 H UNK 0 1.635 1.214 10.730 0.00 0.00 H+0 HETATM 164 H UNK 0 3.495 2.438 10.080 0.00 0.00 H+0 HETATM 165 H UNK 0 2.675 1.199 7.851 0.00 0.00 H+0 HETATM 166 H UNK 0 1.215 3.005 7.824 0.00 0.00 H+0 HETATM 167 H UNK 0 -0.219 0.984 8.857 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.490 0.471 6.612 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.027 -5.316 6.724 0.00 0.00 H+0 HETATM 170 H UNK 0 -2.125 -5.117 9.350 0.00 0.00 H+0 HETATM 171 H UNK 0 -3.923 -5.205 7.700 0.00 0.00 H+0 HETATM 172 H UNK 0 -2.649 -7.196 7.535 0.00 0.00 H+0 HETATM 173 H UNK 0 -2.964 -5.173 4.788 0.00 0.00 H+0 HETATM 174 H UNK 0 -4.945 -6.098 5.341 0.00 0.00 H+0 HETATM 175 H UNK 0 -6.000 0.963 2.935 0.00 0.00 H+0 HETATM 176 H UNK 0 -4.308 1.291 3.303 0.00 0.00 H+0 HETATM 177 H UNK 0 -5.424 0.890 4.605 0.00 0.00 H+0 HETATM 178 H UNK 0 -6.065 -2.680 3.731 0.00 0.00 H+0 HETATM 179 H UNK 0 -6.288 -1.437 4.965 0.00 0.00 H+0 HETATM 180 H UNK 0 -7.034 -1.238 3.382 0.00 0.00 H+0 HETATM 181 H UNK 0 -1.105 -2.240 0.232 0.00 0.00 H+0 HETATM 182 H UNK 0 -2.683 -3.054 0.224 0.00 0.00 H+0 HETATM 183 H UNK 0 -1.935 -2.522 -1.283 0.00 0.00 H+0 HETATM 184 H UNK 0 -1.193 -0.277 -1.464 0.00 0.00 H+0 HETATM 185 H UNK 0 -0.283 1.316 -0.088 0.00 0.00 H+0 HETATM 186 H UNK 0 -1.596 2.029 -1.792 0.00 0.00 H+0 HETATM 187 H UNK 0 -2.768 2.154 -0.538 0.00 0.00 H+0 HETATM 188 H UNK 0 -2.484 -0.657 -3.183 0.00 0.00 H+0 HETATM 189 H UNK 0 -3.605 0.093 -4.301 0.00 0.00 H+0 HETATM 190 H UNK 0 -2.054 0.837 -3.966 0.00 0.00 H+0 CONECT 1 2 91 92 93 CONECT 2 44 1 3 94 CONECT 3 2 4 95 96 CONECT 4 3 5 97 98 CONECT 5 4 40 6 99 CONECT 6 5 7 CONECT 7 27 8 6 100 CONECT 8 9 7 CONECT 9 23 8 10 101 CONECT 10 11 9 102 103 CONECT 11 10 12 CONECT 12 11 21 13 104 CONECT 13 14 12 CONECT 14 17 13 15 105 CONECT 15 16 14 106 107 CONECT 16 15 108 CONECT 17 19 14 18 109 CONECT 18 17 110 CONECT 19 21 17 20 111 CONECT 20 19 112 CONECT 21 12 19 22 113 CONECT 22 21 114 CONECT 23 25 9 24 115 CONECT 24 23 116 CONECT 25 27 23 26 117 CONECT 26 25 118 CONECT 27 7 25 28 119 CONECT 28 27 29 CONECT 29 38 30 28 120 CONECT 30 31 29 CONECT 31 34 30 32 121 CONECT 32 33 31 122 123 CONECT 33 32 124 CONECT 34 36 31 35 125 CONECT 35 34 126 CONECT 36 38 34 37 127 CONECT 37 36 128 CONECT 38 29 36 39 129 CONECT 39 38 130 CONECT 40 5 41 42 43 CONECT 41 40 131 132 133 CONECT 42 40 134 135 136 CONECT 43 40 137 CONECT 44 45 89 2 138 CONECT 45 46 44 139 140 CONECT 46 47 45 141 142 CONECT 47 49 89 46 48 CONECT 48 47 143 144 145 CONECT 49 50 84 47 146 CONECT 50 52 49 51 CONECT 51 50 CONECT 52 53 50 147 CONECT 53 81 54 52 CONECT 54 55 53 84 148 CONECT 55 56 54 149 150 CONECT 56 57 55 151 152 CONECT 57 56 81 58 153 CONECT 58 57 59 CONECT 59 79 60 58 154 CONECT 60 61 59 CONECT 61 75 60 62 155 CONECT 62 63 61 156 157 CONECT 63 62 64 CONECT 64 73 65 63 158 CONECT 65 66 64 CONECT 66 69 65 67 159 CONECT 67 68 66 160 161 CONECT 68 67 162 CONECT 69 71 66 70 163 CONECT 70 69 164 CONECT 71 73 69 72 165 CONECT 72 71 166 CONECT 73 64 71 74 167 CONECT 74 73 168 CONECT 75 77 61 76 169 CONECT 76 75 170 CONECT 77 79 75 78 171 CONECT 78 77 172 CONECT 79 59 77 80 173 CONECT 80 79 174 CONECT 81 57 53 82 83 CONECT 82 81 175 176 177 CONECT 83 81 178 179 180 CONECT 84 54 49 86 85 CONECT 85 84 181 182 183 CONECT 86 84 88 87 184 CONECT 87 86 185 CONECT 88 89 86 186 187 CONECT 89 88 47 44 90 CONECT 90 89 188 189 190 CONECT 91 1 CONECT 92 1 CONECT 93 1 CONECT 94 2 CONECT 95 3 CONECT 96 3 CONECT 97 4 CONECT 98 4 CONECT 99 5 CONECT 100 7 CONECT 101 9 CONECT 102 10 CONECT 103 10 CONECT 104 12 CONECT 105 14 CONECT 106 15 CONECT 107 15 CONECT 108 16 CONECT 109 17 CONECT 110 18 CONECT 111 19 CONECT 112 20 CONECT 113 21 CONECT 114 22 CONECT 115 23 CONECT 116 24 CONECT 117 25 CONECT 118 26 CONECT 119 27 CONECT 120 29 CONECT 121 31 CONECT 122 32 CONECT 123 32 CONECT 124 33 CONECT 125 34 CONECT 126 35 CONECT 127 36 CONECT 128 37 CONECT 129 38 CONECT 130 39 CONECT 131 41 CONECT 132 41 CONECT 133 41 CONECT 134 42 CONECT 135 42 CONECT 136 42 CONECT 137 43 CONECT 138 44 CONECT 139 45 CONECT 140 45 CONECT 141 46 CONECT 142 46 CONECT 143 48 CONECT 144 48 CONECT 145 48 CONECT 146 49 CONECT 147 52 CONECT 148 54 CONECT 149 55 CONECT 150 55 CONECT 151 56 CONECT 152 56 CONECT 153 57 CONECT 154 59 CONECT 155 61 CONECT 156 62 CONECT 157 62 CONECT 158 64 CONECT 159 66 CONECT 160 67 CONECT 161 67 CONECT 162 68 CONECT 163 69 CONECT 164 70 CONECT 165 71 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 82 CONECT 176 82 CONECT 177 82 CONECT 178 83 CONECT 179 83 CONECT 180 83 CONECT 181 85 CONECT 182 85 CONECT 183 85 CONECT 184 86 CONECT 185 87 CONECT 186 88 CONECT 187 88 CONECT 188 90 CONECT 189 90 CONECT 190 90 MASTER 0 0 0 0 0 0 0 0 190 0 396 0 END SMILES for NP0032923 (7-oxomogroside V )[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@]([H])(C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]5([H])C(=O)C([H])=C6[C@@]([H])(C([H])([H])C([H])([H])[C@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C6(C([H])([H])[H])C([H])([H])[H])[C@]5(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]34C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([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 NP0032923 (7-oxomogroside V )InChI=1S/C60H100O30/c1-22(9-11-34(57(4,5)80)89-55-49(90-54-48(79)42(73)37(68)29(19-63)85-54)44(75)39(70)31(87-55)21-82-52-46(77)41(72)36(67)28(18-62)84-52)23-13-14-58(6)50-26(64)15-25-24(60(50,8)32(65)16-59(23,58)7)10-12-33(56(25,2)3)88-53-47(78)43(74)38(69)30(86-53)20-81-51-45(76)40(71)35(66)27(17-61)83-51/h15,22-24,27-55,61-63,65-80H,9-14,16-21H2,1-8H3/t22-,23+,24+,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+,52+,53-,54-,55-,58-,59+,60+/m0/s1 3D Structure for NP0032923 (7-oxomogroside V ) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H100O30 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1301.4300 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1300.62994 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,2R,5S,10S,11S,14R,15R,17R)-14-[(2S,5R)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-6-hydroxy-6-methylheptan-2-yl]-17-hydroxy-1,6,6,11,15-pentamethyl-5-{[(2R,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]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-9-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,2R,5S,10S,11S,14R,15R,17R)-14-[(2S,5R)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-6-hydroxy-6-methylheptan-2-yl]-17-hydroxy-1,6,6,11,15-pentamethyl-5-{[(2R,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]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-9-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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])(O[C@]([H])(C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]5([H])C(=O)C([H])=C6[C@@]([H])(C([H])([H])C([H])([H])[C@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C6(C([H])([H])[H])C([H])([H])[H])[C@]5(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]34C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([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/C60H100O30/c1-22(9-11-34(57(4,5)80)89-55-49(90-54-48(79)42(73)37(68)29(19-63)85-54)44(75)39(70)31(87-55)21-82-52-46(77)41(72)36(67)28(18-62)84-52)23-13-14-58(6)50-26(64)15-25-24(60(50,8)32(65)16-59(23,58)7)10-12-33(56(25,2)3)88-53-47(78)43(74)38(69)30(86-53)20-81-51-45(76)40(71)35(66)27(17-61)83-51/h15,22-24,27-55,61-63,65-80H,9-14,16-21H2,1-8H3/t22-,23+,24+,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+,52+,53-,54-,55-,58-,59+,60+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KKPUJPQFRHRSKB-BIAVSEJESA-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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