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Showing NP-Card for 3,23-disulfate ester of stachlic acid A (NP0033384)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 23:56:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:03:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0033384 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 3,23-disulfate ester of stachlic acid A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3,23-disulfate ester of stachlic acid A is found in Melissa officinalis. It was first documented in 2007 (Mencherini, T., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0033384 (3,23-disulfate ester of stachlic acid A)
Mrv1652306202101563D
92 96 0 0 0 0 999 V2000
0.9869 -0.1442 -3.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0275 0.2927 -1.9939 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4785 0.7754 -1.6500 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9465 2.0396 -2.4007 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9724 3.2402 -2.2667 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0387 3.7829 -0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1143 4.1367 -0.1152 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2998 3.9261 -0.3673 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4248 4.3777 -3.2126 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4199 5.5320 -3.2823 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0075 5.0861 -3.6760 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9606 6.2842 -3.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0731 4.6409 -5.1595 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3660 5.6640 -6.0448 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4695 3.9306 -2.7493 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5457 2.7634 -2.6649 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1611 1.5483 -1.8081 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7666 1.6346 -0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0203 0.6102 0.1950 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0486 -0.5067 0.3548 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5142 -1.6751 1.3101 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6800 -2.5438 1.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1624 -1.0853 2.6056 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8815 -2.1275 3.4688 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4806 -1.4851 4.6112 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9610 -2.8662 2.6599 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5734 -3.8159 3.5219 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7994 -3.3713 4.4854 S 0 0 1 0 0 6 0 0 0 0 0 0
-5.1953 -2.0157 4.1748 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7519 -4.4647 4.4628 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0758 -3.3200 5.9204 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4099 -3.5705 1.3761 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5638 -4.8115 1.7369 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6396 -4.0950 0.5504 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4345 -4.9853 1.3241 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0434 -4.9687 1.1199 S 0 0 2 0 0 6 0 0 0 0 0 0
-6.3418 -5.5965 -0.1458 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4994 -3.6346 1.4411 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5506 -5.9305 2.3070 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6265 -2.4833 0.5354 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1329 -2.9555 -0.8435 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5798 -1.8111 -1.7122 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5725 -0.9835 -1.0632 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8065 -1.9269 -0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5045 -1.0940 -3.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0445 -0.2540 -3.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4694 0.5646 -4.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2097 -0.0062 -1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5575 0.9625 -0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9495 2.3024 -2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0843 1.7950 -3.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1774 4.3096 0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5844 3.9816 -4.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3941 4.7799 -2.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7942 6.2860 -3.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3906 6.0303 -2.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6409 7.1591 -4.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9816 6.0315 -3.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9971 6.5875 -2.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5608 3.7718 -5.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0943 4.3599 -5.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3267 6.3453 -6.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4349 3.5440 -3.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6618 4.3432 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5942 2.3923 -3.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3443 2.5464 -0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0791 1.1603 1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0180 0.2082 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8985 -0.0415 0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8499 -3.4184 1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6054 -1.9596 1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5585 -2.9291 2.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4074 -0.5629 3.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9112 -0.3250 2.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1840 -2.8474 3.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0479 -0.7578 4.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7148 -2.1385 2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3606 -2.6412 5.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7717 -4.5953 2.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1049 -5.2534 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1724 -5.5969 2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3101 -4.6556 -0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2378 -3.2454 0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3906 -5.4814 3.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4124 -1.7532 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3919 -3.7525 -0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9610 -3.3960 -1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4112 -1.1473 -1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2401 -2.2675 -2.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5490 -1.5364 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3045 -2.0596 -1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5622 -2.9416 -0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
21 23 1 0 0 0 0
16 15 1 0 0 0 0
5 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 15 1 0 0 0 0
26 27 1 0 0 0 0
21 40 1 0 0 0 0
32 33 1 1 0 0 0
21 22 1 1 0 0 0
20 19 1 0 0 0 0
43 44 1 1 0 0 0
43 2 1 0 0 0 0
5 6 1 1 0 0 0
17 18 2 0 0 0 0
2 1 1 6 0 0 0
18 19 1 0 0 0 0
32 34 1 0 0 0 0
17 2 1 0 0 0 0
11 13 1 6 0 0 0
24 26 1 0 0 0 0
6 7 2 0 0 0 0
24 23 1 0 0 0 0
28 27 1 6 0 0 0
26 32 1 0 0 0 0
28 31 1 0 0 0 0
21 20 1 0 0 0 0
28 29 2 0 0 0 0
17 16 1 0 0 0 0
28 30 2 0 0 0 0
2 3 1 0 0 0 0
34 35 1 0 0 0 0
3 4 1 0 0 0 0
36 35 1 1 0 0 0
4 5 1 0 0 0 0
36 37 2 0 0 0 0
16 5 1 0 0 0 0
36 38 2 0 0 0 0
40 41 1 0 0 0 0
36 39 1 0 0 0 0
41 42 1 0 0 0 0
6 8 1 0 0 0 0
42 43 1 0 0 0 0
11 12 1 0 0 0 0
20 43 1 0 0 0 0
13 14 1 0 0 0 0
32 40 1 0 0 0 0
24 25 1 0 0 0 0
24 75 1 1 0 0 0
26 77 1 6 0 0 0
23 73 1 0 0 0 0
23 74 1 0 0 0 0
40 85 1 6 0 0 0
41 86 1 0 0 0 0
41 87 1 0 0 0 0
42 88 1 0 0 0 0
42 89 1 0 0 0 0
20 69 1 1 0 0 0
18 66 1 0 0 0 0
19 67 1 0 0 0 0
19 68 1 0 0 0 0
3 48 1 0 0 0 0
3 49 1 0 0 0 0
4 50 1 0 0 0 0
4 51 1 0 0 0 0
16 65 1 6 0 0 0
9 53 1 0 0 0 0
9 54 1 0 0 0 0
10 55 1 0 0 0 0
10 56 1 0 0 0 0
15 63 1 0 0 0 0
15 64 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
33 81 1 0 0 0 0
22 70 1 0 0 0 0
22 71 1 0 0 0 0
22 72 1 0 0 0 0
44 90 1 0 0 0 0
44 91 1 0 0 0 0
44 92 1 0 0 0 0
1 45 1 0 0 0 0
1 46 1 0 0 0 0
1 47 1 0 0 0 0
34 82 1 0 0 0 0
34 83 1 0 0 0 0
13 60 1 0 0 0 0
13 61 1 0 0 0 0
31 78 1 0 0 0 0
39 84 1 0 0 0 0
8 52 1 0 0 0 0
12 57 1 0 0 0 0
12 58 1 0 0 0 0
12 59 1 0 0 0 0
14 62 1 0 0 0 0
25 76 1 0 0 0 0
M END
SDF for NP0033384 (3,23-disulfate ester of stachlic acid A)
Mrv1652306202101563D
92 96 0 0 0 0 999 V2000
0.9869 -0.1442 -3.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0275 0.2927 -1.9939 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4785 0.7754 -1.6500 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9465 2.0396 -2.4007 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9724 3.2402 -2.2667 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0387 3.7829 -0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1143 4.1367 -0.1152 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2998 3.9261 -0.3673 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4248 4.3777 -3.2126 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4199 5.5320 -3.2823 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0075 5.0861 -3.6760 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9606 6.2842 -3.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0731 4.6409 -5.1595 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3660 5.6640 -6.0448 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4695 3.9306 -2.7493 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5457 2.7634 -2.6649 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1611 1.5483 -1.8081 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7666 1.6346 -0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0203 0.6102 0.1950 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0486 -0.5067 0.3548 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5142 -1.6751 1.3101 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6800 -2.5438 1.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1624 -1.0853 2.6056 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8815 -2.1275 3.4688 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4806 -1.4851 4.6112 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9610 -2.8662 2.6599 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5734 -3.8159 3.5219 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7994 -3.3713 4.4854 S 0 0 1 0 0 6 0 0 0 0 0 0
-5.1953 -2.0157 4.1748 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7519 -4.4647 4.4628 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0758 -3.3200 5.9204 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4099 -3.5705 1.3761 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5638 -4.8115 1.7369 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6396 -4.0950 0.5504 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4345 -4.9853 1.3241 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0434 -4.9687 1.1199 S 0 0 2 0 0 6 0 0 0 0 0 0
-6.3418 -5.5965 -0.1458 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4994 -3.6346 1.4411 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5506 -5.9305 2.3070 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6265 -2.4833 0.5354 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1329 -2.9555 -0.8435 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5798 -1.8111 -1.7122 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5725 -0.9835 -1.0632 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8065 -1.9269 -0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5045 -1.0940 -3.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0445 -0.2540 -3.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4694 0.5646 -4.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2097 -0.0062 -1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5575 0.9625 -0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9495 2.3024 -2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0843 1.7950 -3.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1774 4.3096 0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5844 3.9816 -4.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3941 4.7799 -2.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7942 6.2860 -3.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3906 6.0303 -2.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6409 7.1591 -4.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9816 6.0315 -3.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9971 6.5875 -2.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5608 3.7718 -5.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0943 4.3599 -5.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3267 6.3453 -6.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4349 3.5440 -3.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6618 4.3432 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5942 2.3923 -3.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3443 2.5464 -0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0791 1.1603 1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0180 0.2082 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8985 -0.0415 0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8499 -3.4184 1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6054 -1.9596 1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5585 -2.9291 2.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4074 -0.5629 3.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9112 -0.3250 2.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1840 -2.8474 3.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0479 -0.7578 4.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7148 -2.1385 2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3606 -2.6412 5.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7717 -4.5953 2.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1049 -5.2534 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1724 -5.5969 2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3101 -4.6556 -0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2378 -3.2454 0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3906 -5.4814 3.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4124 -1.7532 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3919 -3.7525 -0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9610 -3.3960 -1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4112 -1.1473 -1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2401 -2.2675 -2.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5490 -1.5364 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3045 -2.0596 -1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5622 -2.9416 -0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
21 23 1 0 0 0 0
16 15 1 0 0 0 0
5 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 15 1 0 0 0 0
26 27 1 0 0 0 0
21 40 1 0 0 0 0
32 33 1 1 0 0 0
21 22 1 1 0 0 0
20 19 1 0 0 0 0
43 44 1 1 0 0 0
43 2 1 0 0 0 0
5 6 1 1 0 0 0
17 18 2 0 0 0 0
2 1 1 6 0 0 0
18 19 1 0 0 0 0
32 34 1 0 0 0 0
17 2 1 0 0 0 0
11 13 1 6 0 0 0
24 26 1 0 0 0 0
6 7 2 0 0 0 0
24 23 1 0 0 0 0
28 27 1 6 0 0 0
26 32 1 0 0 0 0
28 31 1 0 0 0 0
21 20 1 0 0 0 0
28 29 2 0 0 0 0
17 16 1 0 0 0 0
28 30 2 0 0 0 0
2 3 1 0 0 0 0
34 35 1 0 0 0 0
3 4 1 0 0 0 0
36 35 1 1 0 0 0
4 5 1 0 0 0 0
36 37 2 0 0 0 0
16 5 1 0 0 0 0
36 38 2 0 0 0 0
40 41 1 0 0 0 0
36 39 1 0 0 0 0
41 42 1 0 0 0 0
6 8 1 0 0 0 0
42 43 1 0 0 0 0
11 12 1 0 0 0 0
20 43 1 0 0 0 0
13 14 1 0 0 0 0
32 40 1 0 0 0 0
24 25 1 0 0 0 0
24 75 1 1 0 0 0
26 77 1 6 0 0 0
23 73 1 0 0 0 0
23 74 1 0 0 0 0
40 85 1 6 0 0 0
41 86 1 0 0 0 0
41 87 1 0 0 0 0
42 88 1 0 0 0 0
42 89 1 0 0 0 0
20 69 1 1 0 0 0
18 66 1 0 0 0 0
19 67 1 0 0 0 0
19 68 1 0 0 0 0
3 48 1 0 0 0 0
3 49 1 0 0 0 0
4 50 1 0 0 0 0
4 51 1 0 0 0 0
16 65 1 6 0 0 0
9 53 1 0 0 0 0
9 54 1 0 0 0 0
10 55 1 0 0 0 0
10 56 1 0 0 0 0
15 63 1 0 0 0 0
15 64 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
33 81 1 0 0 0 0
22 70 1 0 0 0 0
22 71 1 0 0 0 0
22 72 1 0 0 0 0
44 90 1 0 0 0 0
44 91 1 0 0 0 0
44 92 1 0 0 0 0
1 45 1 0 0 0 0
1 46 1 0 0 0 0
1 47 1 0 0 0 0
34 82 1 0 0 0 0
34 83 1 0 0 0 0
13 60 1 0 0 0 0
13 61 1 0 0 0 0
31 78 1 0 0 0 0
39 84 1 0 0 0 0
8 52 1 0 0 0 0
12 57 1 0 0 0 0
12 58 1 0 0 0 0
12 59 1 0 0 0 0
14 62 1 0 0 0 0
25 76 1 0 0 0 0
M END
> <DATABASE_ID>
NP0033384
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]12C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[S](=O)(=O)O[H])[C@@](C([H])([H])[H])(C([H])([H])O[S](=O)(=O)O[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@@]1([H])C([H])([H])[C@](C([H])([H])[H])(C([H])([H])O[H])C([H])([H])C2([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C30H48O12S2/c1-25(16-31)10-12-30(24(33)34)13-11-28(4)18(19(30)14-25)6-7-22-26(2)15-20(32)23(42-44(38,39)40)27(3,17-41-43(35,36)37)21(26)8-9-29(22,28)5/h6,19-23,31-32H,7-17H2,1-5H3,(H,33,34)(H,35,36,37)(H,38,39,40)/t19-,20-,21-,22+,23+,25-,26+,27+,28-,29-,30+/m1/s1
> <INCHI_KEY>
MZLNDAQJWBEXTG-HMSBRONPSA-N
> <FORMULA>
C30H48O12S2
> <MOLECULAR_WEIGHT>
664.82
> <EXACT_MASS>
664.258719334
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
92
> <JCHEM_AVERAGE_POLARIZABILITY>
67.42030106393237
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,4aR,6aS,6bR,8aR,9R,10R,11R,12aR,12bS,14bR)-11-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(sulfooxy)-9-[(sulfooxy)methyl]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
> <ALOGPS_LOGP>
-0.36
> <JCHEM_LOGP>
-0.1167164260144686
> <ALOGPS_LOGS>
-4.14
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
-1.5560232138224697
> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0719985943301085
> <JCHEM_PKA_STRONGEST_BASIC>
-1.047742114784707
> <JCHEM_POLAR_SURFACE_AREA>
204.95999999999995
> <JCHEM_REFRACTIVITY>
158.51900000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.83e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,4aR,6aS,6bR,8aR,9R,10R,11R,12aR,12bS,14bR)-11-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(sulfooxy)-9-[(sulfooxy)methyl]-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0033384 (3,23-disulfate ester of stachlic acid A)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 0.987 -0.144 -3.490 0.00 0.00 C+0 HETATM 2 C UNK 0 1.028 0.293 -1.994 0.00 0.00 C+0 HETATM 3 C UNK 0 2.478 0.775 -1.650 0.00 0.00 C+0 HETATM 4 C UNK 0 2.946 2.040 -2.401 0.00 0.00 C+0 HETATM 5 C UNK 0 1.972 3.240 -2.267 0.00 0.00 C+0 HETATM 6 C UNK 0 2.039 3.783 -0.828 0.00 0.00 C+0 HETATM 7 O UNK 0 1.114 4.137 -0.115 0.00 0.00 O+0 HETATM 8 O UNK 0 3.300 3.926 -0.367 0.00 0.00 O+0 HETATM 9 C UNK 0 2.425 4.378 -3.213 0.00 0.00 C+0 HETATM 10 C UNK 0 1.420 5.532 -3.282 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.008 5.086 -3.676 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.961 6.284 -3.473 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.073 4.641 -5.160 0.00 0.00 C+0 HETATM 14 O UNK 0 0.366 5.664 -6.045 0.00 0.00 O+0 HETATM 15 C UNK 0 -0.470 3.931 -2.749 0.00 0.00 C+0 HETATM 16 C UNK 0 0.546 2.763 -2.665 0.00 0.00 C+0 HETATM 17 C UNK 0 0.161 1.548 -1.808 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.767 1.635 -0.847 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.020 0.610 0.195 0.00 0.00 C+0 HETATM 20 C UNK 0 0.049 -0.507 0.355 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.514 -1.675 1.310 0.00 0.00 C+0 HETATM 22 C UNK 0 0.680 -2.544 1.788 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.162 -1.085 2.606 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.882 -2.127 3.469 0.00 0.00 C+0 HETATM 25 O UNK 0 -2.481 -1.485 4.611 0.00 0.00 O+0 HETATM 26 C UNK 0 -2.961 -2.866 2.660 0.00 0.00 C+0 HETATM 27 O UNK 0 -3.573 -3.816 3.522 0.00 0.00 O+0 HETATM 28 S UNK 0 -4.799 -3.371 4.485 0.00 0.00 S+0 HETATM 29 O UNK 0 -5.195 -2.016 4.175 0.00 0.00 O+0 HETATM 30 O UNK 0 -5.752 -4.465 4.463 0.00 0.00 O+0 HETATM 31 O UNK 0 -4.076 -3.320 5.920 0.00 0.00 O+0 HETATM 32 C UNK 0 -2.410 -3.571 1.376 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.564 -4.811 1.737 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.640 -4.095 0.550 0.00 0.00 C+0 HETATM 35 O UNK 0 -4.434 -4.985 1.324 0.00 0.00 O+0 HETATM 36 S UNK 0 -6.043 -4.969 1.120 0.00 0.00 S+0 HETATM 37 O UNK 0 -6.342 -5.596 -0.146 0.00 0.00 O+0 HETATM 38 O UNK 0 -6.499 -3.635 1.441 0.00 0.00 O+0 HETATM 39 O UNK 0 -6.551 -5.931 2.307 0.00 0.00 O+0 HETATM 40 C UNK 0 -1.627 -2.483 0.535 0.00 0.00 C+0 HETATM 41 C UNK 0 -1.133 -2.955 -0.844 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.580 -1.811 -1.712 0.00 0.00 C+0 HETATM 43 C UNK 0 0.573 -0.984 -1.063 0.00 0.00 C+0 HETATM 44 C UNK 0 1.807 -1.927 -0.953 0.00 0.00 C+0 HETATM 45 H UNK 0 1.504 -1.094 -3.654 0.00 0.00 H+0 HETATM 46 H UNK 0 -0.045 -0.254 -3.845 0.00 0.00 H+0 HETATM 47 H UNK 0 1.469 0.565 -4.168 0.00 0.00 H+0 HETATM 48 H UNK 0 3.210 -0.006 -1.885 0.00 0.00 H+0 HETATM 49 H UNK 0 2.558 0.963 -0.571 0.00 0.00 H+0 HETATM 50 H UNK 0 3.950 2.302 -2.042 0.00 0.00 H+0 HETATM 51 H UNK 0 3.084 1.795 -3.461 0.00 0.00 H+0 HETATM 52 H UNK 0 3.177 4.310 0.526 0.00 0.00 H+0 HETATM 53 H UNK 0 2.584 3.982 -4.223 0.00 0.00 H+0 HETATM 54 H UNK 0 3.394 4.780 -2.891 0.00 0.00 H+0 HETATM 55 H UNK 0 1.794 6.286 -3.986 0.00 0.00 H+0 HETATM 56 H UNK 0 1.391 6.030 -2.304 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.641 7.159 -4.049 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.982 6.032 -3.779 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.997 6.588 -2.420 0.00 0.00 H+0 HETATM 60 H UNK 0 0.561 3.772 -5.352 0.00 0.00 H+0 HETATM 61 H UNK 0 -1.094 4.360 -5.442 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.327 6.345 -6.078 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.435 3.544 -3.104 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.662 4.343 -1.753 0.00 0.00 H+0 HETATM 65 H UNK 0 0.594 2.392 -3.694 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.344 2.546 -0.716 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.079 1.160 1.143 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.018 0.208 0.003 0.00 0.00 H+0 HETATM 69 H UNK 0 0.899 -0.042 0.875 0.00 0.00 H+0 HETATM 70 H UNK 0 0.850 -3.418 1.160 0.00 0.00 H+0 HETATM 71 H UNK 0 1.605 -1.960 1.833 0.00 0.00 H+0 HETATM 72 H UNK 0 0.559 -2.929 2.803 0.00 0.00 H+0 HETATM 73 H UNK 0 -0.407 -0.563 3.208 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.911 -0.325 2.359 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.184 -2.847 3.903 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.048 -0.758 4.278 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.715 -2.139 2.332 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.361 -2.641 5.850 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.772 -4.595 2.453 0.00 0.00 H+0 HETATM 80 H UNK 0 -1.105 -5.253 0.847 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.172 -5.597 2.200 0.00 0.00 H+0 HETATM 82 H UNK 0 -3.310 -4.656 -0.330 0.00 0.00 H+0 HETATM 83 H UNK 0 -4.238 -3.245 0.199 0.00 0.00 H+0 HETATM 84 H UNK 0 -6.391 -5.481 3.175 0.00 0.00 H+0 HETATM 85 H UNK 0 -2.412 -1.753 0.298 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.392 -3.753 -0.742 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.961 -3.396 -1.409 0.00 0.00 H+0 HETATM 88 H UNK 0 -1.411 -1.147 -1.980 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.240 -2.268 -2.650 0.00 0.00 H+0 HETATM 90 H UNK 0 2.549 -1.536 -0.250 0.00 0.00 H+0 HETATM 91 H UNK 0 2.305 -2.060 -1.919 0.00 0.00 H+0 HETATM 92 H UNK 0 1.562 -2.942 -0.647 0.00 0.00 H+0 CONECT 1 2 45 46 47 CONECT 2 43 1 17 3 CONECT 3 2 4 48 49 CONECT 4 3 5 50 51 CONECT 5 9 6 4 16 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 52 CONECT 9 5 10 53 54 CONECT 10 9 11 55 56 CONECT 11 10 15 13 12 CONECT 12 11 57 58 59 CONECT 13 11 14 60 61 CONECT 14 13 62 CONECT 15 16 11 63 64 CONECT 16 15 17 5 65 CONECT 17 18 2 16 CONECT 18 17 19 66 CONECT 19 20 18 67 68 CONECT 20 19 21 43 69 CONECT 21 23 40 22 20 CONECT 22 21 70 71 72 CONECT 23 21 24 73 74 CONECT 24 26 23 25 75 CONECT 25 24 76 CONECT 26 27 24 32 77 CONECT 27 26 28 CONECT 28 27 31 29 30 CONECT 29 28 CONECT 30 28 CONECT 31 28 78 CONECT 32 33 34 26 40 CONECT 33 32 79 80 81 CONECT 34 32 35 82 83 CONECT 35 34 36 CONECT 36 35 37 38 39 CONECT 37 36 CONECT 38 36 CONECT 39 36 84 CONECT 40 21 41 32 85 CONECT 41 40 42 86 87 CONECT 42 41 43 88 89 CONECT 43 44 2 42 20 CONECT 44 43 90 91 92 CONECT 45 1 CONECT 46 1 CONECT 47 1 CONECT 48 3 CONECT 49 3 CONECT 50 4 CONECT 51 4 CONECT 52 8 CONECT 53 9 CONECT 54 9 CONECT 55 10 CONECT 56 10 CONECT 57 12 CONECT 58 12 CONECT 59 12 CONECT 60 13 CONECT 61 13 CONECT 62 14 CONECT 63 15 CONECT 64 15 CONECT 65 16 CONECT 66 18 CONECT 67 19 CONECT 68 19 CONECT 69 20 CONECT 70 22 CONECT 71 22 CONECT 72 22 CONECT 73 23 CONECT 74 23 CONECT 75 24 CONECT 76 25 CONECT 77 26 CONECT 78 31 CONECT 79 33 CONECT 80 33 CONECT 81 33 CONECT 82 34 CONECT 83 34 CONECT 84 39 CONECT 85 40 CONECT 86 41 CONECT 87 41 CONECT 88 42 CONECT 89 42 CONECT 90 44 CONECT 91 44 CONECT 92 44 MASTER 0 0 0 0 0 0 0 0 92 0 192 0 END SMILES for NP0033384 (3,23-disulfate ester of stachlic acid A)[H]OC(=O)[C@@]12C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[S](=O)(=O)O[H])[C@@](C([H])([H])[H])(C([H])([H])O[S](=O)(=O)O[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@@]1([H])C([H])([H])[C@](C([H])([H])[H])(C([H])([H])O[H])C([H])([H])C2([H])[H])C([H])([H])[H] INCHI for NP0033384 (3,23-disulfate ester of stachlic acid A)InChI=1S/C30H48O12S2/c1-25(16-31)10-12-30(24(33)34)13-11-28(4)18(19(30)14-25)6-7-22-26(2)15-20(32)23(42-44(38,39)40)27(3,17-41-43(35,36)37)21(26)8-9-29(22,28)5/h6,19-23,31-32H,7-17H2,1-5H3,(H,33,34)(H,35,36,37)(H,38,39,40)/t19-,20-,21-,22+,23+,25-,26+,27+,28-,29-,30+/m1/s1 3D Structure for NP0033384 (3,23-disulfate ester of stachlic acid A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C30H48O12S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 664.8200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 664.25872 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,4aR,6aS,6bR,8aR,9R,10R,11R,12aR,12bS,14bR)-11-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(sulfooxy)-9-[(sulfooxy)methyl]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,4aR,6aS,6bR,8aR,9R,10R,11R,12aR,12bS,14bR)-11-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(sulfooxy)-9-[(sulfooxy)methyl]-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)[C@@]12C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[S](=O)(=O)O[H])[C@@](C([H])([H])[H])(C([H])([H])O[S](=O)(=O)O[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@@]1([H])C([H])([H])[C@](C([H])([H])[H])(C([H])([H])O[H])C([H])([H])C2([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C30H48O12S2/c1-25(16-31)10-12-30(24(33)34)13-11-28(4)18(19(30)14-25)6-7-22-26(2)15-20(32)23(42-44(38,39)40)27(3,17-41-43(35,36)37)21(26)8-9-29(22,28)5/h6,19-23,31-32H,7-17H2,1-5H3,(H,33,34)(H,35,36,37)(H,38,39,40)/t19-,20-,21-,22+,23+,25-,26+,27+,28-,29-,30+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MZLNDAQJWBEXTG-HMSBRONPSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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