Showing NP-Card for Soyasaponin Be methyl Ester (NP0140689)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2022-06-29 21:47:02 UTC | |||||||||||||||
| Updated at | 2022-06-29 21:47:02 UTC | |||||||||||||||
| NP-MRD ID | NP0140689 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | Soyasaponin Be methyl Ester | |||||||||||||||
| Description | Soyasaponin Be methyl 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. Based on a literature review very few articles have been published on Soyasaponin Be methyl Ester. | |||||||||||||||
| Structure |  MOL for NP0140689 (Soyasaponin Be methyl Ester)
Mrv1652306292223472D
67 74 0 0 1 0 999 V2000
12.2645 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4395 3.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0270 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2020 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7895 3.2704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2020 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0270 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0270 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0270 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2020 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9645 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5520 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9645 -1.0164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5520 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7270 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3145 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2520 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0770 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7766 1.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1058 1.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8342 2.3388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0145 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5395 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2732 -1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3977 -0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6882 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4395 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0270 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2645 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4395 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
2 7 1 0 0 0 0
6 8 1 1 0 0 0
9 8 1 6 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
9 14 1 0 0 0 0
14 15 1 1 0 0 0
16 15 1 6 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
16 21 1 0 0 0 0
21 22 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
23 28 1 0 0 0 0
28 29 1 6 0 0 0
28 30 1 1 0 0 0
30 31 1 0 0 0 0
27 32 1 1 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
26 35 1 0 0 0 0
35 36 1 1 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
34 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 38 1 6 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
42 47 1 0 0 0 0
47 48 2 0 0 0 0
45 49 1 0 0 0 0
45 50 1 0 0 0 0
42 51 1 1 0 0 0
39 52 1 6 0 0 0
34 53 1 1 0 0 0
26 54 1 1 0 0 0
19 55 1 1 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
18 59 1 6 0 0 0
17 60 1 1 0 0 0
12 61 1 1 0 0 0
61 62 1 0 0 0 0
11 63 1 1 0 0 0
10 64 1 1 0 0 0
5 65 1 6 0 0 0
4 66 1 6 0 0 0
3 67 1 1 0 0 0
M END
3D MOL for NP0140689 (Soyasaponin Be methyl Ester)
RDKit 3D
145152 0 0 0 0 0 0 0 0999 V2000
-0.4482 -4.9563 -2.5868 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7919 -4.3216 -2.5095 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9693 -4.8880 -2.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9461 -6.0900 -1.7121 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2618 -4.1350 -2.0306 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1689 -2.8350 -2.3933 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8493 -1.8909 -1.4779 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5594 -2.0097 -1.0218 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7984 -0.8132 -1.0654 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1210 -0.7785 -2.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5742 -0.6632 -2.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1591 -0.7905 -0.6833 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2770 -2.2287 -0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2136 0.0194 0.1528 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7800 0.6244 1.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1245 0.0841 1.7885 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1354 0.0207 0.6985 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9050 -1.2714 0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4636 -0.0280 -0.6843 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4357 -0.3746 -1.7459 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8325 -0.1046 -1.3142 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2176 0.5711 -0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6553 0.7379 0.0259 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1176 1.9166 -0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6156 2.0880 -0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0146 3.0694 -1.7995 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3969 0.8331 -0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8467 2.6627 0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1435 1.8752 1.6522 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4639 2.0350 2.8410 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0560 0.8675 1.4442 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7085 -0.4581 1.8648 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9267 1.0797 2.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6982 1.6947 1.8339 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1199 1.1390 0.6219 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6092 2.3129 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1938 -0.4724 0.2371 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9419 0.8398 0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5034 -1.4003 1.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1342 -2.7214 1.1963 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8580 -1.9061 -0.3048 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0894 -1.3962 -0.7121 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3786 -0.1340 -0.2756 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6928 0.7653 -1.2591 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8137 0.4933 -1.9897 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4921 -0.3161 -3.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6097 0.4156 -4.0541 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9814 -0.0646 -1.2593 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7814 -0.7546 -2.1978 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6491 -0.9593 -0.0961 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2006 -2.1729 -0.5921 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5633 -0.2551 0.7005 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0628 1.0065 0.9955 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9835 1.2675 2.3468 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1594 2.3682 2.6182 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5699 3.4947 1.9514 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6956 4.6416 2.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9937 3.8739 2.0972 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5031 4.4296 0.8865 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9216 2.8668 2.6599 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5931 3.3687 3.8067 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3314 1.5430 2.9653 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1768 1.4272 4.3570 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0022 -3.2653 0.2456 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0814 -3.6230 1.2223 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0292 -4.3456 -0.7968 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3792 -4.6159 -1.1309 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8922 -5.1839 -1.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1627 -4.4011 -3.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3075 -5.9391 -3.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 -4.6148 -2.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9853 -0.8769 -1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6251 -0.0768 -1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2992 -0.0251 -2.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0669 -1.7439 -2.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8299 0.3667 -2.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1111 -1.3451 -2.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1327 -2.6122 -1.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4769 -2.6224 0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4356 -2.8355 -0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0776 0.9529 -0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9234 1.7493 1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1164 0.5113 2.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4140 0.6398 2.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8948 -0.9535 2.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0258 -1.9066 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4537 -1.8911 1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9412 -1.0900 1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1075 1.0201 -0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3275 0.2628 -2.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3216 -1.4033 -2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6112 -0.5234 -1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1806 -0.1429 -0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9042 1.6326 -1.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6583 2.8627 -0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9229 2.5404 -2.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0547 3.4038 -1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2885 3.9135 -1.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3456 1.0892 -1.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7762 0.4129 0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9022 0.0696 -1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4755 3.7236 0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9319 2.6623 0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5770 -0.2652 2.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0563 -1.0102 0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0074 -1.0597 2.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7283 0.2130 3.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3262 1.8332 3.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0259 2.7642 1.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0100 1.8640 2.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6588 2.7118 0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7487 2.1495 -1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3340 3.1660 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8183 0.9612 1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5406 1.6864 0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0159 0.7134 0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5728 -1.4005 1.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0188 -1.0417 2.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1402 -3.1265 2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4395 -1.2007 0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5649 0.3010 0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1428 1.4953 -2.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0311 -1.2753 -3.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4498 -0.3778 -3.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8657 0.3088 -4.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6327 0.7702 -0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2191 -1.5428 -1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5796 -1.0690 0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8684 -2.8915 -0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2070 -0.8113 1.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5397 0.4143 2.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3364 3.3610 0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7468 4.2687 2.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2487 5.1747 3.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5506 5.3778 1.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0372 4.7681 2.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4146 4.0769 0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7755 2.7634 1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8957 4.2790 3.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0795 0.7671 2.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3114 1.8540 4.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9972 -3.3164 0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9744 -4.6008 1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6975 -5.3128 -0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5125 -4.7600 -2.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 1
12 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 1
17 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
25 27 1 0
25 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
31 32 1 1
31 33 1 0
33 34 1 0
34 35 1 0
35 36 1 6
14 37 1 0
37 38 1 1
37 39 1 0
39 40 1 0
7 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
45 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
56 58 1 0
58 59 1 0
58 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
41 64 1 0
64 65 1 0
64 66 1 0
66 67 1 0
66 5 1 0
37 9 1 0
52 43 1 0
62 54 1 0
19 12 1 0
35 22 1 0
35 17 1 0
31 23 1 0
1 68 1 0
1 69 1 0
1 70 1 0
5 71 1 6
7 72 1 6
9 73 1 6
10 74 1 0
10 75 1 0
11 76 1 0
11 77 1 0
13 78 1 0
13 79 1 0
13 80 1 0
14 81 1 6
15 82 1 0
15 83 1 0
16 84 1 0
16 85 1 0
18 86 1 0
18 87 1 0
18 88 1 0
19 89 1 6
20 90 1 0
20 91 1 0
21 92 1 0
23 93 1 6
24 94 1 0
24 95 1 0
26 96 1 0
26 97 1 0
26 98 1 0
27 99 1 0
27100 1 0
27101 1 0
28102 1 0
28103 1 0
32104 1 0
32105 1 0
32106 1 0
33107 1 0
33108 1 0
34109 1 0
34110 1 0
36111 1 0
36112 1 0
36113 1 0
38114 1 0
38115 1 0
38116 1 0
39117 1 0
39118 1 0
40119 1 0
41120 1 1
43121 1 1
45122 1 6
46123 1 0
46124 1 0
47125 1 0
48126 1 1
49127 1 0
50128 1 1
51129 1 0
52130 1 1
54131 1 1
56132 1 6
57133 1 0
57134 1 0
57135 1 0
58136 1 1
59137 1 0
60138 1 6
61139 1 0
62140 1 6
63141 1 0
64142 1 1
65143 1 0
66144 1 1
67145 1 0
M END
3D SDF for NP0140689 (Soyasaponin Be methyl Ester)
Mrv1652306292223472D
67 74 0 0 1 0 999 V2000
12.2645 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4395 3.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0270 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2020 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7895 3.2704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2020 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0270 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0270 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0270 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2020 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9645 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5520 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9645 -1.0164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5520 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7270 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3145 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2520 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0770 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7766 1.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1058 1.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8342 2.3388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0145 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5395 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2732 -1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3977 -0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6882 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4395 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0270 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2645 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4395 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
2 7 1 0 0 0 0
6 8 1 1 0 0 0
9 8 1 6 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
9 14 1 0 0 0 0
14 15 1 1 0 0 0
16 15 1 6 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
16 21 1 0 0 0 0
21 22 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
23 28 1 0 0 0 0
28 29 1 6 0 0 0
28 30 1 1 0 0 0
30 31 1 0 0 0 0
27 32 1 1 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
26 35 1 0 0 0 0
35 36 1 1 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
34 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 38 1 6 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
42 47 1 0 0 0 0
47 48 2 0 0 0 0
45 49 1 0 0 0 0
45 50 1 0 0 0 0
42 51 1 1 0 0 0
39 52 1 6 0 0 0
34 53 1 1 0 0 0
26 54 1 1 0 0 0
19 55 1 1 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
18 59 1 6 0 0 0
17 60 1 1 0 0 0
12 61 1 1 0 0 0
61 62 1 0 0 0 0
11 63 1 1 0 0 0
10 64 1 1 0 0 0
5 65 1 6 0 0 0
4 66 1 6 0 0 0
3 67 1 1 0 0 0
M END
> <DATABASE_ID>
NP0140689
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC(=O)[C@]5(C)CC[C@@]43C)[C@@]2(C)CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C49H78O18/c1-22-30(53)32(55)36(59)41(62-22)66-38-33(56)31(54)25(20-50)63-42(38)67-39-35(58)34(57)37(40(60)61-9)65-43(39)64-29-13-14-46(5)26(47(29,6)21-51)12-15-49(8)27(46)11-10-23-24-18-44(2,3)19-28(52)45(24,4)16-17-48(23,49)7/h10,22,24-27,29-39,41-43,50-51,53-59H,11-21H2,1-9H3/t22-,24-,25+,26+,27+,29-,30-,31-,32+,33-,34-,35-,36+,37-,38+,39+,41-,42-,43+,45+,46-,47+,48+,49+/m0/s1
> <INCHI_KEY>
UAQSFFPZBWPNOO-CXWULDEQSA-N
> <FORMULA>
C49H78O18
> <MOLECULAR_WEIGHT>
955.145
> <EXACT_MASS>
954.518815672
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
145
> <JCHEM_AVERAGE_POLARIZABILITY>
101.78462232790078
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
methyl (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylate
> <ALOGPS_LOGP>
2.45
> <JCHEM_LOGP>
1.6556579400000009
> <ALOGPS_LOGS>
-3.73
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.47369272542386
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.982493732628255
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083802044747
> <JCHEM_POLAR_SURFACE_AREA>
280.82
> <JCHEM_REFRACTIVITY>
234.70790000000017
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.78e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy}-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0140689 (Soyasaponin Be methyl Ester)HEADER PROTEIN 29-JUN-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-JUN-22 0 HETATM 1 C UNK 0 22.894 6.105 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 21.354 6.105 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 20.584 7.438 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 19.044 7.438 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 18.274 6.105 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 19.044 4.771 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 20.584 4.771 0.000 0.00 0.00 O+0 HETATM 8 O UNK 0 18.274 3.437 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 19.044 2.104 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 20.584 2.104 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 21.354 0.770 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 20.584 -0.564 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 19.044 -0.564 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 18.274 0.770 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 16.734 0.770 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 15.964 -0.564 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 16.734 -1.897 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 15.964 -3.231 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 14.424 -3.231 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 13.654 -1.897 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 14.424 -0.564 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 13.654 0.770 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 12.114 0.770 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 11.344 -0.564 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 9.804 -0.564 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 9.034 0.770 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 9.804 2.104 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 11.344 2.104 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 12.650 2.920 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 11.397 3.643 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 12.757 4.366 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 9.034 3.437 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 7.494 3.437 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 6.724 2.104 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 7.494 0.770 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 6.724 -0.564 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 5.184 -0.564 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 4.414 0.770 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 5.184 2.104 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 4.414 3.437 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 2.874 3.437 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 2.104 2.104 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 2.874 0.770 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 2.104 -0.564 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 0.564 -0.564 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -0.206 0.770 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 0.564 2.104 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 -0.206 3.437 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 0.510 -2.103 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -0.742 -1.380 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 1.334 3.437 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 5.954 3.437 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 6.885 3.635 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 8.264 -0.564 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 13.654 -4.565 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 12.114 -4.565 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 14.424 -5.898 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 13.654 -7.232 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 16.734 -4.565 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 18.274 -1.897 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 21.354 -1.897 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 20.584 -3.231 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 22.894 0.770 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 21.354 3.437 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 16.734 6.105 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 18.274 8.772 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 21.354 8.772 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 7 CONECT 3 2 4 67 CONECT 4 3 5 66 CONECT 5 4 6 65 CONECT 6 5 7 8 CONECT 7 6 2 CONECT 8 6 9 CONECT 9 8 10 14 CONECT 10 9 11 64 CONECT 11 10 12 63 CONECT 12 11 13 61 CONECT 13 12 14 CONECT 14 13 9 15 CONECT 15 14 16 CONECT 16 15 17 21 CONECT 17 16 18 60 CONECT 18 17 19 59 CONECT 19 18 20 55 CONECT 20 19 21 CONECT 21 20 16 22 CONECT 22 21 23 CONECT 23 22 24 28 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 35 54 CONECT 27 26 28 32 CONECT 28 27 23 29 30 CONECT 29 28 CONECT 30 28 31 CONECT 31 30 CONECT 32 27 33 CONECT 33 32 34 CONECT 34 33 35 39 53 CONECT 35 34 26 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 43 CONECT 39 38 34 40 52 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 47 51 CONECT 43 42 38 44 CONECT 44 43 45 CONECT 45 44 46 49 50 CONECT 46 45 47 CONECT 47 46 42 48 CONECT 48 47 CONECT 49 45 CONECT 50 45 CONECT 51 42 CONECT 52 39 CONECT 53 34 CONECT 54 26 CONECT 55 19 56 57 CONECT 56 55 CONECT 57 55 58 CONECT 58 57 CONECT 59 18 CONECT 60 17 CONECT 61 12 62 CONECT 62 61 CONECT 63 11 CONECT 64 10 CONECT 65 5 CONECT 66 4 CONECT 67 3 MASTER 0 0 0 0 0 0 0 0 67 0 148 0 END SMILES for NP0140689 (Soyasaponin Be methyl Ester)COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC(=O)[C@]5(C)CC[C@@]43C)[C@@]2(C)CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O INCHI for NP0140689 (Soyasaponin Be methyl Ester)InChI=1S/C49H78O18/c1-22-30(53)32(55)36(59)41(62-22)66-38-33(56)31(54)25(20-50)63-42(38)67-39-35(58)34(57)37(40(60)61-9)65-43(39)64-29-13-14-46(5)26(47(29,6)21-51)12-15-49(8)27(46)11-10-23-24-18-44(2,3)19-28(52)45(24,4)16-17-48(23,49)7/h10,22,24-27,29-39,41-43,50-51,53-59H,11-21H2,1-9H3/t22-,24-,25+,26+,27+,29-,30-,31-,32+,33-,34-,35-,36+,37-,38+,39+,41-,42-,43+,45+,46-,47+,48+,49+/m0/s1 3D Structure for NP0140689 (Soyasaponin Be methyl Ester) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C49H78O18 | |||||||||||||||
| Average Mass | 955.1450 Da | |||||||||||||||
| Monoisotopic Mass | 954.51882 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC(=O)[C@]5(C)CC[C@@]43C)[C@@]2(C)CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O | |||||||||||||||
| InChI Identifier | InChI=1S/C49H78O18/c1-22-30(53)32(55)36(59)41(62-22)66-38-33(56)31(54)25(20-50)63-42(38)67-39-35(58)34(57)37(40(60)61-9)65-43(39)64-29-13-14-46(5)26(47(29,6)21-51)12-15-49(8)27(46)11-10-23-24-18-44(2,3)19-28(52)45(24,4)16-17-48(23,49)7/h10,22,24-27,29-39,41-43,50-51,53-59H,11-21H2,1-9H3/t22-,24-,25+,26+,27+,29-,30-,31-,32+,33-,34-,35-,36+,37-,38+,39+,41-,42-,43+,45+,46-,47+,48+,49+/m0/s1 | |||||||||||||||
| InChI Key | UAQSFFPZBWPNOO-CXWULDEQSA-N | |||||||||||||||
| Experimental Spectra | ||||||||||||||||
| Not Available | ||||||||||||||||
| Predicted Spectra | ||||||||||||||||
| ||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||
| Not Available | ||||||||||||||||
| Species | ||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||
| 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 |
| |||||||||||||||
| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||
| External Descriptors | Not Available | |||||||||||||||
| Physical Properties | ||||||||||||||||
| State | Not Available | |||||||||||||||
| Experimental Properties |
| |||||||||||||||
| Predicted Properties |
| |||||||||||||||
| 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 | 8008648 | |||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||
| BiGG ID | Not Available | |||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||
| METLIN ID | Not Available | |||||||||||||||
| PubChem Compound | 9832920 | |||||||||||||||
| PDB ID | Not Available | |||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||
| References | ||||||||||||||||
| General References | ||||||||||||||||
