Showing NP-Card for S361A (NP0003222)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:32:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:45:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003222 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | S361A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | S361A is found in Corynebacterium. It was first documented in 2000 (PMID: 10737205). Based on a literature review very few articles have been published on (2R)-3-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-{[(12-methyltetradecanoyl)oxy]methyl}-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxypropyl 14-methylhexadecanoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003222 (S361A)
Mrv1652307012117073D
150151 0 0 0 0 999 V2000
-1.1065 -8.4213 2.9167 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5183 -7.8145 3.0883 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6128 -7.0231 4.3308 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6209 -5.8493 4.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8515 -6.7510 5.0175 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0345 -6.0520 4.5988 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9386 -6.4433 3.5177 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5048 -6.4833 2.0965 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7462 -6.8778 1.2499 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4179 -6.9605 -0.1981 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9688 -5.5814 -0.7512 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6640 -5.7671 -2.1979 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3551 -4.6352 -3.0605 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2641 -3.6685 -2.7798 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5194 -2.8265 -1.6022 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4551 -1.8099 -1.2760 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1306 -2.3222 -0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8104 -3.5206 -1.0806 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1764 -1.4193 -0.5536 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1303 -1.7666 -0.2293 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7651 -0.4268 0.2726 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0410 -0.6486 0.7002 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2127 0.0836 1.2826 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0762 1.2536 1.9173 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2734 2.3268 1.0561 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8878 3.1231 1.2754 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8576 4.3137 0.6005 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5063 4.2390 -0.8397 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3328 3.2537 -1.4912 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1216 3.0403 -2.8454 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2461 3.7443 -3.4109 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8676 2.0398 -3.6025 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0553 0.7305 -3.6882 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2924 1.0401 -4.3145 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1898 -0.1614 -4.4534 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5163 0.2745 -5.0649 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2229 1.2791 -4.2218 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5637 1.7312 -4.7790 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5468 0.6212 -4.9580 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8906 1.0744 -5.4803 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5286 2.0364 -4.5204 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9080 2.4699 -5.0019 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8922 3.1578 -6.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5121 3.3370 -3.9043 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8764 3.8447 -4.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1814 5.1717 1.3500 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4675 6.2202 2.0140 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9595 4.3116 2.2858 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0555 4.9880 2.8416 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0389 4.8309 4.2064 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1788 4.1376 4.6348 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2729 3.9364 5.9650 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3848 2.4370 6.2180 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2486 1.8068 5.7060 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2908 4.5638 6.8516 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9119 4.8945 8.0808 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6801 5.8432 6.3562 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2872 5.7880 6.3561 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1074 6.1659 4.9400 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4538 6.5717 5.0252 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4817 3.0807 1.5329 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3475 3.5257 0.5618 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2094 -9.4520 2.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6919 -8.5752 3.9437 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4582 -7.7729 2.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2211 -8.6523 3.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5818 -7.1300 2.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0122 -7.7212 5.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8405 -5.2067 3.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6689 -5.3350 5.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6199 -6.2955 4.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5630 -6.2817 6.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1906 -7.8026 5.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7274 -5.9393 5.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8146 -4.9062 4.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3949 -7.4664 3.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8940 -5.7996 3.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8106 -7.3042 1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1882 -5.4860 1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0694 -7.8449 1.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5360 -6.1216 1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5268 -7.6140 -0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2922 -7.2852 -0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0370 -5.3273 -0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7378 -4.8543 -0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6164 -6.2503 -2.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9256 -6.6266 -2.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3523 -4.0654 -3.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2449 -5.0303 -4.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2509 -4.1537 -2.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1958 -2.9988 -3.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4524 -2.1853 -1.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7993 -3.3123 -0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8034 -1.2130 -0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4327 -1.0466 -2.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1201 -2.3978 0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7327 -2.1985 -1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7593 0.1864 -0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6732 -0.4971 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2123 0.1656 0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3516 -0.7676 2.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2961 2.0297 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8427 4.7987 0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5236 4.1626 -1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8821 5.2137 -1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8403 1.7699 -3.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0774 2.4083 -4.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9036 0.2800 -2.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6369 0.0321 -4.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8016 1.7127 -3.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0993 1.5236 -5.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7083 -0.9541 -5.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3532 -0.6066 -3.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1030 -0.6521 -5.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3139 0.7089 -6.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3091 0.9053 -3.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5550 2.1930 -4.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0132 2.4800 -4.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3561 2.2559 -5.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7000 0.0383 -4.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1173 -0.1031 -5.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6820 1.5421 -6.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5689 0.1950 -5.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8744 2.9029 -4.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6171 1.5302 -3.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5251 1.5573 -5.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5487 2.6016 -7.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8931 3.2648 -6.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3595 4.1652 -6.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5384 2.7869 -2.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8320 4.2171 -3.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3513 4.1763 -3.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8961 4.7342 -4.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5602 3.1157 -4.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8522 5.5739 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2541 6.4389 1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3227 3.8565 3.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1626 4.2275 4.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3010 4.3201 6.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4949 2.1869 7.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2494 2.0300 5.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2754 0.8262 5.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4816 3.8648 7.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6792 4.3009 8.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9403 6.7329 6.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0534 4.8499 6.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4542 6.9278 4.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4157 7.5696 4.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0428 2.4577 2.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2643 3.1562 0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 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
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 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
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 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
42 44 1 0 0 0 0
44 45 1 0 0 0 0
27 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
52 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
48 61 1 0 0 0 0
61 62 1 0 0 0 0
61 25 1 0 0 0 0
59 50 1 0 0 0 0
1 63 1 0 0 0 0
1 64 1 0 0 0 0
1 65 1 0 0 0 0
2 66 1 0 0 0 0
2 67 1 0 0 0 0
3 68 1 1 0 0 0
4 69 1 0 0 0 0
4 70 1 0 0 0 0
4 71 1 0 0 0 0
5 72 1 0 0 0 0
5 73 1 0 0 0 0
6 74 1 0 0 0 0
6 75 1 0 0 0 0
7 76 1 0 0 0 0
7 77 1 0 0 0 0
8 78 1 0 0 0 0
8 79 1 0 0 0 0
9 80 1 0 0 0 0
9 81 1 0 0 0 0
10 82 1 0 0 0 0
10 83 1 0 0 0 0
11 84 1 0 0 0 0
11 85 1 0 0 0 0
12 86 1 0 0 0 0
12 87 1 0 0 0 0
13 88 1 0 0 0 0
13 89 1 0 0 0 0
14 90 1 0 0 0 0
14 91 1 0 0 0 0
15 92 1 0 0 0 0
15 93 1 0 0 0 0
16 94 1 0 0 0 0
16 95 1 0 0 0 0
20 96 1 0 0 0 0
20 97 1 0 0 0 0
21 98 1 6 0 0 0
22 99 1 0 0 0 0
23100 1 0 0 0 0
23101 1 0 0 0 0
25102 1 6 0 0 0
27103 1 6 0 0 0
28104 1 0 0 0 0
28105 1 0 0 0 0
32106 1 0 0 0 0
32107 1 0 0 0 0
33108 1 0 0 0 0
33109 1 0 0 0 0
34110 1 0 0 0 0
34111 1 0 0 0 0
35112 1 0 0 0 0
35113 1 0 0 0 0
36114 1 0 0 0 0
36115 1 0 0 0 0
37116 1 0 0 0 0
37117 1 0 0 0 0
38118 1 0 0 0 0
38119 1 0 0 0 0
39120 1 0 0 0 0
39121 1 0 0 0 0
40122 1 0 0 0 0
40123 1 0 0 0 0
41124 1 0 0 0 0
41125 1 0 0 0 0
42126 1 6 0 0 0
43127 1 0 0 0 0
43128 1 0 0 0 0
43129 1 0 0 0 0
44130 1 0 0 0 0
44131 1 0 0 0 0
45132 1 0 0 0 0
45133 1 0 0 0 0
45134 1 0 0 0 0
46135 1 6 0 0 0
47136 1 0 0 0 0
48137 1 1 0 0 0
50138 1 6 0 0 0
52139 1 1 0 0 0
53140 1 0 0 0 0
53141 1 0 0 0 0
54142 1 0 0 0 0
55143 1 1 0 0 0
56144 1 0 0 0 0
57145 1 1 0 0 0
58146 1 0 0 0 0
59147 1 6 0 0 0
60148 1 0 0 0 0
61149 1 1 0 0 0
62150 1 0 0 0 0
M END
3D MOL for NP0003222 (S361A)
RDKit 3D
150151 0 0 0 0 0 0 0 0999 V2000
-1.1065 -8.4213 2.9167 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5183 -7.8145 3.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6128 -7.0231 4.3308 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6209 -5.8493 4.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8515 -6.7510 5.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0345 -6.0520 4.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9386 -6.4433 3.5177 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5048 -6.4833 2.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7462 -6.8778 1.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4179 -6.9605 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9688 -5.5814 -0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6640 -5.7671 -2.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3551 -4.6352 -3.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2641 -3.6685 -2.7798 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5194 -2.8265 -1.6022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4551 -1.8099 -1.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1306 -2.3222 -0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8104 -3.5206 -1.0806 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1764 -1.4193 -0.5536 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1303 -1.7666 -0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7651 -0.4268 0.2726 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0410 -0.6486 0.7002 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2127 0.0836 1.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0762 1.2536 1.9173 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2734 2.3268 1.0561 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8878 3.1231 1.2754 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8576 4.3137 0.6005 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5063 4.2390 -0.8397 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3328 3.2537 -1.4912 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1216 3.0403 -2.8454 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2461 3.7443 -3.4109 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8676 2.0398 -3.6025 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0553 0.7305 -3.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2924 1.0401 -4.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1898 -0.1614 -4.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5163 0.2745 -5.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2229 1.2791 -4.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5637 1.7312 -4.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5468 0.6212 -4.9580 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8906 1.0744 -5.4803 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5286 2.0364 -4.5204 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9080 2.4699 -5.0019 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8922 3.1578 -6.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5121 3.3370 -3.9043 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8764 3.8447 -4.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1814 5.1717 1.3500 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4675 6.2202 2.0140 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9595 4.3116 2.2858 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0555 4.9880 2.8416 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0389 4.8309 4.2064 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1788 4.1376 4.6348 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2729 3.9364 5.9650 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3848 2.4370 6.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2486 1.8068 5.7060 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2908 4.5638 6.8516 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9119 4.8945 8.0808 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6801 5.8432 6.3562 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2872 5.7880 6.3561 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1074 6.1659 4.9400 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4538 6.5717 5.0252 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4817 3.0807 1.5329 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3475 3.5257 0.5618 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2094 -9.4520 2.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6919 -8.5752 3.9437 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0003222 (S361A)
Mrv1652307012117073D
150151 0 0 0 0 999 V2000
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48 61 1 0 0 0 0
61 62 1 0 0 0 0
61 25 1 0 0 0 0
59 50 1 0 0 0 0
1 63 1 0 0 0 0
1 64 1 0 0 0 0
1 65 1 0 0 0 0
2 66 1 0 0 0 0
2 67 1 0 0 0 0
3 68 1 1 0 0 0
4 69 1 0 0 0 0
4 70 1 0 0 0 0
4 71 1 0 0 0 0
5 72 1 0 0 0 0
5 73 1 0 0 0 0
6 74 1 0 0 0 0
6 75 1 0 0 0 0
7 76 1 0 0 0 0
7 77 1 0 0 0 0
8 78 1 0 0 0 0
8 79 1 0 0 0 0
9 80 1 0 0 0 0
9 81 1 0 0 0 0
10 82 1 0 0 0 0
10 83 1 0 0 0 0
11 84 1 0 0 0 0
11 85 1 0 0 0 0
12 86 1 0 0 0 0
12 87 1 0 0 0 0
13 88 1 0 0 0 0
13 89 1 0 0 0 0
14 90 1 0 0 0 0
14 91 1 0 0 0 0
15 92 1 0 0 0 0
15 93 1 0 0 0 0
16 94 1 0 0 0 0
16 95 1 0 0 0 0
20 96 1 0 0 0 0
20 97 1 0 0 0 0
21 98 1 6 0 0 0
22 99 1 0 0 0 0
23100 1 0 0 0 0
23101 1 0 0 0 0
25102 1 6 0 0 0
27103 1 6 0 0 0
28104 1 0 0 0 0
28105 1 0 0 0 0
32106 1 0 0 0 0
32107 1 0 0 0 0
33108 1 0 0 0 0
33109 1 0 0 0 0
34110 1 0 0 0 0
34111 1 0 0 0 0
35112 1 0 0 0 0
35113 1 0 0 0 0
36114 1 0 0 0 0
36115 1 0 0 0 0
37116 1 0 0 0 0
37117 1 0 0 0 0
38118 1 0 0 0 0
38119 1 0 0 0 0
39120 1 0 0 0 0
39121 1 0 0 0 0
40122 1 0 0 0 0
40123 1 0 0 0 0
41124 1 0 0 0 0
41125 1 0 0 0 0
42126 1 6 0 0 0
43127 1 0 0 0 0
43128 1 0 0 0 0
43129 1 0 0 0 0
44130 1 0 0 0 0
44131 1 0 0 0 0
45132 1 0 0 0 0
45133 1 0 0 0 0
45134 1 0 0 0 0
46135 1 6 0 0 0
47136 1 0 0 0 0
48137 1 1 0 0 0
50138 1 6 0 0 0
52139 1 1 0 0 0
53140 1 0 0 0 0
53141 1 0 0 0 0
54142 1 0 0 0 0
55143 1 1 0 0 0
56144 1 0 0 0 0
57145 1 1 0 0 0
58146 1 0 0 0 0
59147 1 6 0 0 0
60148 1 0 0 0 0
61149 1 1 0 0 0
62150 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003222
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@]([H])(O[C@]2([H])[C@]([H])(O[H])[C@@]([H])(OC([H])([H])[C@@]([H])(O[H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C47H88O15/c1-5-33(3)25-21-17-13-9-7-8-10-15-19-23-27-38(50)57-30-35(49)31-59-46-44(56)45(62-47-43(55)42(54)40(52)36(29-48)60-47)41(53)37(61-46)32-58-39(51)28-24-20-16-12-11-14-18-22-26-34(4)6-2/h33-37,40-49,52-56H,5-32H2,1-4H3/t33-,34+,35+,36-,37-,40-,41-,42+,43-,44+,45+,46+,47-/m1/s1
> <INCHI_KEY>
PAXYGFYZRDUVNE-SAIMABHOSA-N
> <FORMULA>
C47H88O15
> <MOLECULAR_WEIGHT>
893.206
> <EXACT_MASS>
892.612322134
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
150
> <JCHEM_AVERAGE_POLARIZABILITY>
102.1809668941125
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-3-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-({[(12S)-12-methyltetradecanoyl]oxy}methyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxypropyl (14R)-14-methylhexadecanoate
> <ALOGPS_LOGP>
5.91
> <JCHEM_LOGP>
8.146323353333333
> <ALOGPS_LOGS>
-5.02
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.441859171467076
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.932647564036776
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835653396
> <JCHEM_POLAR_SURFACE_AREA>
231.12999999999997
> <JCHEM_REFRACTIVITY>
232.42070000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.50e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-({[(12S)-12-methyltetradecanoyl]oxy}methyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxypropyl (14R)-14-methylhexadecanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003222 (S361A)
RDKit 3D
150151 0 0 0 0 0 0 0 0999 V2000
-1.1065 -8.4213 2.9167 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5183 -7.8145 3.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6128 -7.0231 4.3308 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6209 -5.8493 4.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8515 -6.7510 5.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0345 -6.0520 4.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9386 -6.4433 3.5177 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5048 -6.4833 2.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7462 -6.8778 1.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4179 -6.9605 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9688 -5.5814 -0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6640 -5.7671 -2.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3551 -4.6352 -3.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2641 -3.6685 -2.7798 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5194 -2.8265 -1.6022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4551 -1.8099 -1.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1306 -2.3222 -0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8104 -3.5206 -1.0806 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1764 -1.4193 -0.5536 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1303 -1.7666 -0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7651 -0.4268 0.2726 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0410 -0.6486 0.7002 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2127 0.0836 1.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0762 1.2536 1.9173 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2734 2.3268 1.0561 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8878 3.1231 1.2754 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8576 4.3137 0.6005 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5063 4.2390 -0.8397 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3328 3.2537 -1.4912 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1216 3.0403 -2.8454 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2461 3.7443 -3.4109 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8676 2.0398 -3.6025 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0553 0.7305 -3.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2924 1.0401 -4.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1898 -0.1614 -4.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5163 0.2745 -5.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2229 1.2791 -4.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5637 1.7312 -4.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5468 0.6212 -4.9580 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8906 1.0744 -5.4803 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5286 2.0364 -4.5204 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9080 2.4699 -5.0019 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8922 3.1578 -6.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5121 3.3370 -3.9043 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8764 3.8447 -4.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1814 5.1717 1.3500 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4675 6.2202 2.0140 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9595 4.3116 2.2858 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0555 4.9880 2.8416 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0389 4.8309 4.2064 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1788 4.1376 4.6348 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2729 3.9364 5.9650 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3848 2.4370 6.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2486 1.8068 5.7060 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2908 4.5638 6.8516 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9119 4.8945 8.0808 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6801 5.8432 6.3562 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2872 5.7880 6.3561 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1074 6.1659 4.9400 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4538 6.5717 5.0252 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4817 3.0807 1.5329 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3475 3.5257 0.5618 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2094 -9.4520 2.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6919 -8.5752 3.9437 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4582 -7.7729 2.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2211 -8.6523 3.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5818 -7.1300 2.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0122 -7.7212 5.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8405 -5.2067 3.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6689 -5.3350 5.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6199 -6.2955 4.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5630 -6.2817 6.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1906 -7.8026 5.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7274 -5.9393 5.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8146 -4.9062 4.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3949 -7.4664 3.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8940 -5.7996 3.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8106 -7.3042 1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1882 -5.4860 1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0694 -7.8449 1.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5360 -6.1216 1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5268 -7.6140 -0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2922 -7.2852 -0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0370 -5.3273 -0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7378 -4.8543 -0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6164 -6.2503 -2.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9256 -6.6266 -2.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3523 -4.0654 -3.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2449 -5.0303 -4.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2509 -4.1537 -2.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1958 -2.9988 -3.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4524 -2.1853 -1.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7993 -3.3123 -0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8034 -1.2130 -0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4327 -1.0466 -2.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1201 -2.3978 0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7327 -2.1985 -1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7593 0.1864 -0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6732 -0.4971 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2123 0.1656 0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3516 -0.7676 2.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2961 2.0297 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8427 4.7987 0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5236 4.1626 -1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8821 5.2137 -1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8403 1.7699 -3.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0774 2.4083 -4.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9036 0.2800 -2.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6369 0.0321 -4.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8016 1.7127 -3.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0993 1.5236 -5.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7083 -0.9541 -5.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3532 -0.6066 -3.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1030 -0.6521 -5.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3139 0.7089 -6.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3091 0.9053 -3.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5550 2.1930 -4.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0132 2.4800 -4.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3561 2.2559 -5.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7000 0.0383 -4.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1173 -0.1031 -5.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6820 1.5421 -6.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5689 0.1950 -5.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8744 2.9029 -4.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6171 1.5302 -3.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5251 1.5573 -5.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5487 2.6016 -7.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8931 3.2648 -6.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3595 4.1652 -6.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5384 2.7869 -2.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8320 4.2171 -3.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3513 4.1763 -3.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8961 4.7342 -4.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5602 3.1157 -4.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8522 5.5739 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2541 6.4389 1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3227 3.8565 3.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1626 4.2275 4.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3010 4.3201 6.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4949 2.1869 7.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2494 2.0300 5.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2754 0.8262 5.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4816 3.8648 7.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6792 4.3009 8.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9403 6.7329 6.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0534 4.8499 6.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4542 6.9278 4.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4157 7.5696 4.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0428 2.4577 2.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2643 3.1562 0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 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 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 2 0
30 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
27 46 1 0
46 47 1 0
46 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
52 55 1 0
55 56 1 0
55 57 1 0
57 58 1 0
57 59 1 0
59 60 1 0
48 61 1 0
61 62 1 0
61 25 1 0
59 50 1 0
1 63 1 0
1 64 1 0
1 65 1 0
2 66 1 0
2 67 1 0
3 68 1 1
4 69 1 0
4 70 1 0
4 71 1 0
5 72 1 0
5 73 1 0
6 74 1 0
6 75 1 0
7 76 1 0
7 77 1 0
8 78 1 0
8 79 1 0
9 80 1 0
9 81 1 0
10 82 1 0
10 83 1 0
11 84 1 0
11 85 1 0
12 86 1 0
12 87 1 0
13 88 1 0
13 89 1 0
14 90 1 0
14 91 1 0
15 92 1 0
15 93 1 0
16 94 1 0
16 95 1 0
20 96 1 0
20 97 1 0
21 98 1 6
22 99 1 0
23100 1 0
23101 1 0
25102 1 6
27103 1 6
28104 1 0
28105 1 0
32106 1 0
32107 1 0
33108 1 0
33109 1 0
34110 1 0
34111 1 0
35112 1 0
35113 1 0
36114 1 0
36115 1 0
37116 1 0
37117 1 0
38118 1 0
38119 1 0
39120 1 0
39121 1 0
40122 1 0
40123 1 0
41124 1 0
41125 1 0
42126 1 6
43127 1 0
43128 1 0
43129 1 0
44130 1 0
44131 1 0
45132 1 0
45133 1 0
45134 1 0
46135 1 6
47136 1 0
48137 1 1
50138 1 6
52139 1 1
53140 1 0
53141 1 0
54142 1 0
55143 1 1
56144 1 0
57145 1 1
58146 1 0
59147 1 6
60148 1 0
61149 1 1
62150 1 0
M END
PDB for NP0003222 (S361A)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -1.107 -8.421 2.917 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.518 -7.814 3.088 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.613 -7.023 4.331 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.621 -5.849 4.271 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.852 -6.751 5.018 0.00 0.00 C+0 HETATM 6 C UNK 0 -5.035 -6.052 4.599 0.00 0.00 C+0 HETATM 7 C UNK 0 -5.939 -6.443 3.518 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.505 -6.483 2.096 0.00 0.00 C+0 HETATM 9 C UNK 0 -6.746 -6.878 1.250 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.418 -6.960 -0.198 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.969 -5.581 -0.751 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.664 -5.767 -2.198 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.355 -4.635 -3.061 0.00 0.00 C+0 HETATM 14 C UNK 0 -4.264 -3.668 -2.780 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.519 -2.826 -1.602 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.455 -1.810 -1.276 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.131 -2.322 -0.979 0.00 0.00 C+0 HETATM 18 O UNK 0 -1.810 -3.521 -1.081 0.00 0.00 O+0 HETATM 19 O UNK 0 -1.176 -1.419 -0.554 0.00 0.00 O+0 HETATM 20 C UNK 0 0.130 -1.767 -0.229 0.00 0.00 C+0 HETATM 21 C UNK 0 0.765 -0.427 0.273 0.00 0.00 C+0 HETATM 22 O UNK 0 2.041 -0.649 0.700 0.00 0.00 O+0 HETATM 23 C UNK 0 -0.213 0.084 1.283 0.00 0.00 C+0 HETATM 24 O UNK 0 0.076 1.254 1.917 0.00 0.00 O+0 HETATM 25 C UNK 0 0.273 2.327 1.056 0.00 0.00 C+0 HETATM 26 O UNK 0 -0.888 3.123 1.275 0.00 0.00 O+0 HETATM 27 C UNK 0 -0.858 4.314 0.601 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.506 4.239 -0.840 0.00 0.00 C+0 HETATM 29 O UNK 0 -1.333 3.254 -1.491 0.00 0.00 O+0 HETATM 30 C UNK 0 -1.122 3.040 -2.845 0.00 0.00 C+0 HETATM 31 O UNK 0 -0.246 3.744 -3.411 0.00 0.00 O+0 HETATM 32 C UNK 0 -1.868 2.040 -3.603 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.055 0.731 -3.688 0.00 0.00 C+0 HETATM 34 C UNK 0 0.292 1.040 -4.314 0.00 0.00 C+0 HETATM 35 C UNK 0 1.190 -0.161 -4.453 0.00 0.00 C+0 HETATM 36 C UNK 0 2.516 0.275 -5.065 0.00 0.00 C+0 HETATM 37 C UNK 0 3.223 1.279 -4.222 0.00 0.00 C+0 HETATM 38 C UNK 0 4.564 1.731 -4.779 0.00 0.00 C+0 HETATM 39 C UNK 0 5.547 0.621 -4.958 0.00 0.00 C+0 HETATM 40 C UNK 0 6.891 1.074 -5.480 0.00 0.00 C+0 HETATM 41 C UNK 0 7.529 2.036 -4.520 0.00 0.00 C+0 HETATM 42 C UNK 0 8.908 2.470 -5.002 0.00 0.00 C+0 HETATM 43 C UNK 0 8.892 3.158 -6.327 0.00 0.00 C+0 HETATM 44 C UNK 0 9.512 3.337 -3.904 0.00 0.00 C+0 HETATM 45 C UNK 0 10.876 3.845 -4.225 0.00 0.00 C+0 HETATM 46 C UNK 0 0.181 5.172 1.350 0.00 0.00 C+0 HETATM 47 O UNK 0 -0.468 6.220 2.014 0.00 0.00 O+0 HETATM 48 C UNK 0 0.960 4.312 2.286 0.00 0.00 C+0 HETATM 49 O UNK 0 2.055 4.988 2.842 0.00 0.00 O+0 HETATM 50 C UNK 0 2.039 4.831 4.206 0.00 0.00 C+0 HETATM 51 O UNK 0 3.179 4.138 4.635 0.00 0.00 O+0 HETATM 52 C UNK 0 3.273 3.936 5.965 0.00 0.00 C+0 HETATM 53 C UNK 0 3.385 2.437 6.218 0.00 0.00 C+0 HETATM 54 O UNK 0 2.249 1.807 5.706 0.00 0.00 O+0 HETATM 55 C UNK 0 2.291 4.564 6.852 0.00 0.00 C+0 HETATM 56 O UNK 0 2.912 4.894 8.081 0.00 0.00 O+0 HETATM 57 C UNK 0 1.680 5.843 6.356 0.00 0.00 C+0 HETATM 58 O UNK 0 0.287 5.788 6.356 0.00 0.00 O+0 HETATM 59 C UNK 0 2.107 6.166 4.940 0.00 0.00 C+0 HETATM 60 O UNK 0 3.454 6.572 5.025 0.00 0.00 O+0 HETATM 61 C UNK 0 1.482 3.081 1.533 0.00 0.00 C+0 HETATM 62 O UNK 0 2.348 3.526 0.562 0.00 0.00 O+0 HETATM 63 H UNK 0 -1.209 -9.452 2.475 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.692 -8.575 3.944 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.458 -7.773 2.324 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.221 -8.652 3.055 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.582 -7.130 2.187 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.012 -7.721 5.097 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.841 -5.207 3.402 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.669 -5.335 5.236 0.00 0.00 H+0 HETATM 71 H UNK 0 -0.620 -6.295 4.111 0.00 0.00 H+0 HETATM 72 H UNK 0 -3.563 -6.282 6.070 0.00 0.00 H+0 HETATM 73 H UNK 0 -4.191 -7.803 5.448 0.00 0.00 H+0 HETATM 74 H UNK 0 -5.727 -5.939 5.549 0.00 0.00 H+0 HETATM 75 H UNK 0 -4.815 -4.906 4.476 0.00 0.00 H+0 HETATM 76 H UNK 0 -6.395 -7.466 3.786 0.00 0.00 H+0 HETATM 77 H UNK 0 -6.894 -5.800 3.546 0.00 0.00 H+0 HETATM 78 H UNK 0 -4.811 -7.304 1.891 0.00 0.00 H+0 HETATM 79 H UNK 0 -5.188 -5.486 1.769 0.00 0.00 H+0 HETATM 80 H UNK 0 -7.069 -7.845 1.666 0.00 0.00 H+0 HETATM 81 H UNK 0 -7.536 -6.122 1.435 0.00 0.00 H+0 HETATM 82 H UNK 0 -5.527 -7.614 -0.403 0.00 0.00 H+0 HETATM 83 H UNK 0 -7.292 -7.285 -0.776 0.00 0.00 H+0 HETATM 84 H UNK 0 -5.037 -5.327 -0.165 0.00 0.00 H+0 HETATM 85 H UNK 0 -6.738 -4.854 -0.547 0.00 0.00 H+0 HETATM 86 H UNK 0 -6.616 -6.250 -2.630 0.00 0.00 H+0 HETATM 87 H UNK 0 -4.926 -6.627 -2.335 0.00 0.00 H+0 HETATM 88 H UNK 0 -6.352 -4.065 -3.199 0.00 0.00 H+0 HETATM 89 H UNK 0 -5.245 -5.030 -4.152 0.00 0.00 H+0 HETATM 90 H UNK 0 -3.251 -4.154 -2.776 0.00 0.00 H+0 HETATM 91 H UNK 0 -4.196 -2.999 -3.703 0.00 0.00 H+0 HETATM 92 H UNK 0 -5.452 -2.185 -1.853 0.00 0.00 H+0 HETATM 93 H UNK 0 -4.799 -3.312 -0.674 0.00 0.00 H+0 HETATM 94 H UNK 0 -3.803 -1.213 -0.379 0.00 0.00 H+0 HETATM 95 H UNK 0 -3.433 -1.047 -2.100 0.00 0.00 H+0 HETATM 96 H UNK 0 0.120 -2.398 0.670 0.00 0.00 H+0 HETATM 97 H UNK 0 0.733 -2.199 -1.029 0.00 0.00 H+0 HETATM 98 H UNK 0 0.759 0.186 -0.675 0.00 0.00 H+0 HETATM 99 H UNK 0 2.673 -0.497 -0.056 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.212 0.166 0.731 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.352 -0.768 2.022 0.00 0.00 H+0 HETATM 102 H UNK 0 0.296 2.030 -0.005 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.843 4.799 0.749 0.00 0.00 H+0 HETATM 104 H UNK 0 0.524 4.163 -1.131 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.882 5.214 -1.308 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.840 1.770 -3.146 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.077 2.408 -4.621 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.904 0.280 -2.698 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.637 0.032 -4.309 0.00 0.00 H+0 HETATM 110 H UNK 0 0.802 1.713 -3.580 0.00 0.00 H+0 HETATM 111 H UNK 0 0.099 1.524 -5.293 0.00 0.00 H+0 HETATM 112 H UNK 0 0.708 -0.954 -5.053 0.00 0.00 H+0 HETATM 113 H UNK 0 1.353 -0.607 -3.446 0.00 0.00 H+0 HETATM 114 H UNK 0 3.103 -0.652 -5.233 0.00 0.00 H+0 HETATM 115 H UNK 0 2.314 0.709 -6.066 0.00 0.00 H+0 HETATM 116 H UNK 0 3.309 0.905 -3.173 0.00 0.00 H+0 HETATM 117 H UNK 0 2.555 2.193 -4.155 0.00 0.00 H+0 HETATM 118 H UNK 0 5.013 2.480 -4.055 0.00 0.00 H+0 HETATM 119 H UNK 0 4.356 2.256 -5.711 0.00 0.00 H+0 HETATM 120 H UNK 0 5.700 0.038 -4.005 0.00 0.00 H+0 HETATM 121 H UNK 0 5.117 -0.103 -5.707 0.00 0.00 H+0 HETATM 122 H UNK 0 6.682 1.542 -6.473 0.00 0.00 H+0 HETATM 123 H UNK 0 7.569 0.195 -5.595 0.00 0.00 H+0 HETATM 124 H UNK 0 6.874 2.903 -4.391 0.00 0.00 H+0 HETATM 125 H UNK 0 7.617 1.530 -3.546 0.00 0.00 H+0 HETATM 126 H UNK 0 9.525 1.557 -5.071 0.00 0.00 H+0 HETATM 127 H UNK 0 9.549 2.602 -7.038 0.00 0.00 H+0 HETATM 128 H UNK 0 7.893 3.265 -6.771 0.00 0.00 H+0 HETATM 129 H UNK 0 9.360 4.165 -6.203 0.00 0.00 H+0 HETATM 130 H UNK 0 9.538 2.787 -2.935 0.00 0.00 H+0 HETATM 131 H UNK 0 8.832 4.217 -3.759 0.00 0.00 H+0 HETATM 132 H UNK 0 11.351 4.176 -3.256 0.00 0.00 H+0 HETATM 133 H UNK 0 10.896 4.734 -4.890 0.00 0.00 H+0 HETATM 134 H UNK 0 11.560 3.116 -4.683 0.00 0.00 H+0 HETATM 135 H UNK 0 0.852 5.574 0.554 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.254 6.439 1.457 0.00 0.00 H+0 HETATM 137 H UNK 0 0.323 3.857 3.095 0.00 0.00 H+0 HETATM 138 H UNK 0 1.163 4.228 4.504 0.00 0.00 H+0 HETATM 139 H UNK 0 4.301 4.320 6.273 0.00 0.00 H+0 HETATM 140 H UNK 0 3.495 2.187 7.279 0.00 0.00 H+0 HETATM 141 H UNK 0 4.249 2.030 5.620 0.00 0.00 H+0 HETATM 142 H UNK 0 2.275 0.826 5.859 0.00 0.00 H+0 HETATM 143 H UNK 0 1.482 3.865 7.118 0.00 0.00 H+0 HETATM 144 H UNK 0 2.679 4.301 8.809 0.00 0.00 H+0 HETATM 145 H UNK 0 1.940 6.733 6.979 0.00 0.00 H+0 HETATM 146 H UNK 0 0.053 4.850 6.114 0.00 0.00 H+0 HETATM 147 H UNK 0 1.454 6.928 4.486 0.00 0.00 H+0 HETATM 148 H UNK 0 3.416 7.570 4.893 0.00 0.00 H+0 HETATM 149 H UNK 0 2.043 2.458 2.301 0.00 0.00 H+0 HETATM 150 H UNK 0 3.264 3.156 0.668 0.00 0.00 H+0 CONECT 1 2 63 64 65 CONECT 2 1 3 66 67 CONECT 3 2 4 5 68 CONECT 4 3 69 70 71 CONECT 5 3 6 72 73 CONECT 6 5 7 74 75 CONECT 7 6 8 76 77 CONECT 8 7 9 78 79 CONECT 9 8 10 80 81 CONECT 10 9 11 82 83 CONECT 11 10 12 84 85 CONECT 12 11 13 86 87 CONECT 13 12 14 88 89 CONECT 14 13 15 90 91 CONECT 15 14 16 92 93 CONECT 16 15 17 94 95 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 CONECT 20 19 21 96 97 CONECT 21 20 22 23 98 CONECT 22 21 99 CONECT 23 21 24 100 101 CONECT 24 23 25 CONECT 25 24 26 61 102 CONECT 26 25 27 CONECT 27 26 28 46 103 CONECT 28 27 29 104 105 CONECT 29 28 30 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 106 107 CONECT 33 32 34 108 109 CONECT 34 33 35 110 111 CONECT 35 34 36 112 113 CONECT 36 35 37 114 115 CONECT 37 36 38 116 117 CONECT 38 37 39 118 119 CONECT 39 38 40 120 121 CONECT 40 39 41 122 123 CONECT 41 40 42 124 125 CONECT 42 41 43 44 126 CONECT 43 42 127 128 129 CONECT 44 42 45 130 131 CONECT 45 44 132 133 134 CONECT 46 27 47 48 135 CONECT 47 46 136 CONECT 48 46 49 61 137 CONECT 49 48 50 CONECT 50 49 51 59 138 CONECT 51 50 52 CONECT 52 51 53 55 139 CONECT 53 52 54 140 141 CONECT 54 53 142 CONECT 55 52 56 57 143 CONECT 56 55 144 CONECT 57 55 58 59 145 CONECT 58 57 146 CONECT 59 57 60 50 147 CONECT 60 59 148 CONECT 61 48 62 25 149 CONECT 62 61 150 CONECT 63 1 CONECT 64 1 CONECT 65 1 CONECT 66 2 CONECT 67 2 CONECT 68 3 CONECT 69 4 CONECT 70 4 CONECT 71 4 CONECT 72 5 CONECT 73 5 CONECT 74 6 CONECT 75 6 CONECT 76 7 CONECT 77 7 CONECT 78 8 CONECT 79 8 CONECT 80 9 CONECT 81 9 CONECT 82 10 CONECT 83 10 CONECT 84 11 CONECT 85 11 CONECT 86 12 CONECT 87 12 CONECT 88 13 CONECT 89 13 CONECT 90 14 CONECT 91 14 CONECT 92 15 CONECT 93 15 CONECT 94 16 CONECT 95 16 CONECT 96 20 CONECT 97 20 CONECT 98 21 CONECT 99 22 CONECT 100 23 CONECT 101 23 CONECT 102 25 CONECT 103 27 CONECT 104 28 CONECT 105 28 CONECT 106 32 CONECT 107 32 CONECT 108 33 CONECT 109 33 CONECT 110 34 CONECT 111 34 CONECT 112 35 CONECT 113 35 CONECT 114 36 CONECT 115 36 CONECT 116 37 CONECT 117 37 CONECT 118 38 CONECT 119 38 CONECT 120 39 CONECT 121 39 CONECT 122 40 CONECT 123 40 CONECT 124 41 CONECT 125 41 CONECT 126 42 CONECT 127 43 CONECT 128 43 CONECT 129 43 CONECT 130 44 CONECT 131 44 CONECT 132 45 CONECT 133 45 CONECT 134 45 CONECT 135 46 CONECT 136 47 CONECT 137 48 CONECT 138 50 CONECT 139 52 CONECT 140 53 CONECT 141 53 CONECT 142 54 CONECT 143 55 CONECT 144 56 CONECT 145 57 CONECT 146 58 CONECT 147 59 CONECT 148 60 CONECT 149 61 CONECT 150 62 MASTER 0 0 0 0 0 0 0 0 150 0 302 0 END SMILES for NP0003222 (S361A)[H]OC([H])([H])[C@@]1([H])O[C@]([H])(O[C@]2([H])[C@]([H])(O[H])[C@@]([H])(OC([H])([H])[C@@]([H])(O[H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0003222 (S361A)InChI=1S/C47H88O15/c1-5-33(3)25-21-17-13-9-7-8-10-15-19-23-27-38(50)57-30-35(49)31-59-46-44(56)45(62-47-43(55)42(54)40(52)36(29-48)60-47)41(53)37(61-46)32-58-39(51)28-24-20-16-12-11-14-18-22-26-34(4)6-2/h33-37,40-49,52-56H,5-32H2,1-4H3/t33-,34+,35+,36-,37-,40-,41-,42+,43-,44+,45+,46+,47-/m1/s1 3D Structure for NP0003222 (S361A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-3-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-({[(12S)-12-methyltetradecanoyl]oxy}methyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxypropyl (14R)-14-methylhexadecanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-3-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-({[(12S)-12-methyltetradecanoyl]oxy}methyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxypropyl (14R)-14-methylhexadecanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)CCCCCCCCCCCCC(=O)OC[C@H](O)CO[C@H]1O[C@H](COC(=O)CCCCCCCCCCC(C)CC)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C47H88O15/c1-5-33(3)25-21-17-13-9-7-8-10-15-19-23-27-38(50)57-30-35(49)31-59-46-44(56)45(62-47-43(55)42(54)40(52)36(29-48)60-47)41(53)37(61-46)32-58-39(51)28-24-20-16-12-11-14-18-22-26-34(4)6-2/h33-37,40-49,52-56H,5-32H2,1-4H3/t33?,34?,35-,36+,37+,40+,41+,42-,43+,44-,45-,46-,47+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PAXYGFYZRDUVNE-SAIMABHOSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA019427 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78438605 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 101011060 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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