Showing NP-Card for G-YTXA (NP0028037)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 20:02:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:54:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0028037 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | G-YTXA | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | G-YTXA is found in P. reticulatum. It was first documented in 2005 (Souto, M. L., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0028037 (G-YTXA)
Mrv1652306192122023D
177186 0 0 0 0 999 V2000
-2.9075 -9.1154 4.8373 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9148 -8.2584 4.5630 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1001 -6.9407 3.8591 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4487 -5.7867 4.6004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2901 -5.2682 4.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0761 -5.1963 5.7786 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2303 -5.5830 6.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8922 -4.9670 7.5676 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9162 -6.0330 8.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0725 -3.8932 8.0611 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3429 -4.3883 7.3263 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2944 -3.0975 6.6633 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2211 -3.1530 5.2403 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1236 -1.7362 4.6742 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0855 -1.8354 3.1527 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9678 -0.5414 2.5467 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6788 -0.6799 1.1463 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4569 0.6885 0.5109 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2199 0.5223 -0.9952 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0732 1.8169 -1.5682 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0522 1.8835 -2.5691 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8505 2.6201 -1.9900 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7702 2.7513 -3.0599 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3572 3.3788 -2.4658 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5980 3.1371 -3.1396 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6739 3.2030 -2.0485 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0691 3.1894 -2.6517 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0422 3.3168 -1.6119 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3717 3.2768 -2.1466 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3992 3.3451 -1.0213 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8070 3.3791 -1.6195 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7537 3.5461 -0.5733 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1361 3.5921 -0.9933 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5707 2.1699 -1.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9575 3.9488 0.2760 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4442 5.1563 1.0655 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2175 5.2720 2.2537 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4851 5.8511 3.5924 S 0 0 1 0 0 6 0 0 0 0 0 0
10.8282 7.0771 3.1462 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5688 4.7817 3.9821 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5880 6.0633 4.5263 O 0 5 0 0 0 1 0 0 0 0 0 0
11.3794 4.6253 -2.1480 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6935 4.4246 -2.6599 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2869 5.3768 -3.8417 S 0 0 2 0 0 6 0 0 0 0 0 0
12.7072 6.6910 -3.5851 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8127 4.7330 -5.0644 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7308 5.2990 -3.6471 O 0 5 0 0 0 1 0 0 0 0 0 0
10.3111 4.4987 -3.2481 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9166 4.5140 -2.6432 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9285 4.3688 -3.6772 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6095 4.4364 -3.1312 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5814 4.3777 -4.2577 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1755 4.3356 -3.6649 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2190 4.1515 -4.7084 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8576 4.1892 -4.2355 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9941 4.0665 -5.5028 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3223 3.2920 -5.4741 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3060 3.5007 -4.2987 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5228 5.0047 -4.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5238 2.8785 -4.7706 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5889 2.5586 -3.8484 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4398 3.8086 -3.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4555 1.5434 -4.6522 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6359 0.8633 -3.9411 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2824 -0.4355 -3.1646 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2067 -1.5683 -3.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4055 -0.2491 -1.6263 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5099 -1.5378 -0.9871 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8197 -1.4053 0.4102 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0864 -2.7820 1.0633 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9200 -3.6044 0.8388 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2379 -4.9741 0.5973 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8170 -5.1100 -0.7147 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7657 -5.4952 -1.6323 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1720 -6.8241 -2.2718 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3957 -6.6467 -2.9923 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4573 -5.5239 -0.8423 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5249 -6.5220 -1.2465 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9316 -5.7685 0.5799 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1437 -7.1712 0.7896 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3199 -2.5970 2.5998 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6455 -1.8316 2.8202 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4237 -3.8985 3.2215 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4437 -3.8714 4.6547 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4671 -5.3033 5.1879 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3889 -5.2983 6.6951 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2598 -6.0069 7.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0951 -2.7253 4.8659 Na 0 3 0 0 0 15 0 0 0 0 0 0
-7.4363 0.5675 -7.1080 Na 0 3 0 0 0 15 0 0 0 0 0 0
-2.7045 -10.0538 5.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9354 -8.9039 4.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8976 -8.5203 4.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1609 -6.7227 3.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6546 -7.0399 2.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2104 -5.6690 3.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2034 -4.4374 4.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5399 -4.3588 6.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7610 -6.4383 5.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4948 -6.9171 8.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3419 -5.6259 9.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8997 -6.3589 8.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3954 -3.0884 7.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7123 -4.1135 8.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3067 -3.6721 4.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9521 -1.1071 5.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2206 -1.2374 5.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1707 -2.4011 2.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7399 -1.2406 1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3144 1.3481 0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6043 1.1955 0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2990 -0.0677 -1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7006 0.8805 -2.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1346 3.5953 -1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4565 2.0690 -1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5010 1.7224 -3.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6281 2.1268 -3.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5520 2.3680 -1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5377 4.1016 -1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2104 2.2225 -3.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5107 2.3163 -2.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2885 2.4890 -0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2247 4.2268 -0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9677 2.4113 -2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2535 1.4306 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1153 1.8670 -2.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6571 2.0941 -1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0164 4.0942 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9367 3.0934 0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5601 6.0801 0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3842 5.0296 1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3080 5.6358 -1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3934 5.3187 -3.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4665 3.5896 -3.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7718 5.4862 -2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4833 5.3991 -2.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6921 5.2396 -4.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7582 3.5022 -4.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9887 5.3001 -3.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6814 5.1869 -3.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5984 3.6267 -6.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7894 5.0855 -5.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8488 3.5181 -6.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0958 2.2193 -5.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1137 5.2135 -3.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5881 5.5530 -3.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0582 5.4465 -4.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5871 4.3961 -4.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9718 4.4662 -2.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4237 3.5644 -3.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8554 2.0771 -5.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8042 0.7724 -5.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1738 1.5690 -3.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3527 0.6108 -4.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2618 -0.7596 -3.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1394 -1.6859 -4.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2513 -1.3641 -3.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9257 -2.5303 -3.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3410 0.2966 -1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7421 -0.8173 0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9561 -3.2492 0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9412 -5.3698 1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7240 -4.7247 -2.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4169 -7.1783 -2.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3520 -7.5999 -1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9819 -6.1567 -2.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9702 -4.5423 -0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1381 -6.2309 -2.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2043 -5.4247 1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3816 -7.6056 0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8881 -1.7046 3.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4807 -2.3905 2.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6384 -0.8277 2.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3662 -3.3889 4.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6372 -5.8776 4.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3763 -5.8038 4.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2363 -5.9845 8.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0225 -6.6301 6.9767 H 0 0 0 0 0 0 0 0 0 0 0 0
15 81 1 0 0 0 0
77 79 1 0 0 0 0
72 79 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
15 14 1 0 0 0 0
81 83 1 0 0 0 0
83 84 1 0 0 0 0
13 14 1 0 0 0 0
13 84 1 0 0 0 0
27 26 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
25 26 1 0 0 0 0
33 32 1 0 0 0 0
42 48 1 0 0 0 0
13 12 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 11 1 0 0 0 0
11 12 1 0 0 0 0
55 25 1 0 0 0 0
86 87 2 3 0 0 0
48 49 1 0 0 0 0
11 8 1 0 0 0 0
25 24 1 0 0 0 0
8 7 1 0 0 0 0
31 32 1 0 0 0 0
7 6 2 0 0 0 0
55 56 1 0 0 0 0
6 4 1 0 0 0 0
24 23 1 0 0 0 0
4 5 2 0 0 0 0
31 49 1 0 0 0 0
4 3 1 0 0 0 0
56 57 1 0 0 0 0
3 2 1 0 0 0 0
57 58 1 0 0 0 0
2 1 2 3 0 0 0
23 58 1 0 0 0 0
33 35 1 1 0 0 0
74 77 1 0 0 0 0
35 36 1 0 0 0 0
74 75 1 0 0 0 0
36 37 1 0 0 0 0
77 78 1 0 0 0 0
42 43 1 0 0 0 0
79 80 1 0 0 0 0
43 44 1 0 0 0 0
23 22 1 0 0 0 0
44 45 2 0 0 0 0
58 60 1 0 0 0 0
44 46 2 0 0 0 0
60 61 1 0 0 0 0
44 47 1 6 0 0 0
21 22 1 0 0 0 0
31 30 1 0 0 0 0
37 38 1 0 0 0 0
49 50 1 0 0 0 0
38 39 2 0 0 0 0
50 51 1 0 0 0 0
38 40 2 0 0 0 0
29 30 1 0 0 0 0
38 41 1 1 0 0 0
29 51 1 0 0 0 0
72 71 1 0 0 0 0
33 34 1 0 0 0 0
64 63 1 0 0 0 0
31123 1 6 0 0 0
63 61 1 0 0 0 0
29120 1 6 0 0 0
61 21 1 0 0 0 0
27119 1 6 0 0 0
21 20 1 0 0 0 0
25116 1 6 0 0 0
20 19 1 0 0 0 0
23115 1 6 0 0 0
67 65 1 0 0 0 0
21112 1 6 0 0 0
65 64 1 0 0 0 0
19111 1 1 0 0 0
19 67 1 0 0 0 0
17108 1 1 0 0 0
15107 1 1 0 0 0
75 76 1 0 0 0 0
13104 1 1 0 0 0
33 42 1 0 0 0 0
8 10 1 1 0 0 0
70 71 1 0 0 0 0
29 28 1 0 0 0 0
42131 1 1 0 0 0
19 18 1 0 0 0 0
49134 1 1 0 0 0
67 68 1 0 0 0 0
51135 1 1 0 0 0
68 69 1 0 0 0 0
53138 1 1 0 0 0
17 18 1 0 0 0 0
55139 1 1 0 0 0
17 69 1 0 0 0 0
58 59 1 1 0 0 0
51 52 1 0 0 0 0
61 62 1 1 0 0 0
52 53 1 0 0 0 0
65 66 1 0 0 0 0
27 28 1 0 0 0 0
67158 1 6 0 0 0
27 53 1 0 0 0 0
69159 1 6 0 0 0
17 16 1 0 0 0 0
81 82 1 6 0 0 0
69 70 1 0 0 0 0
84173 1 6 0 0 0
70 81 1 0 0 0 0
8 9 1 0 0 0 0
15 16 1 0 0 0 0
11103 1 1 0 0 0
77166 1 1 0 0 0
79168 1 1 0 0 0
72161 1 1 0 0 0
74162 1 6 0 0 0
75163 1 0 0 0 0
75164 1 0 0 0 0
78167 1 0 0 0 0
80169 1 0 0 0 0
76165 1 0 0 0 0
48132 1 0 0 0 0
48133 1 0 0 0 0
30121 1 0 0 0 0
30122 1 0 0 0 0
52136 1 0 0 0 0
52137 1 0 0 0 0
26117 1 0 0 0 0
26118 1 0 0 0 0
56140 1 0 0 0 0
56141 1 0 0 0 0
57142 1 0 0 0 0
57143 1 0 0 0 0
22113 1 0 0 0 0
22114 1 0 0 0 0
64152 1 0 0 0 0
64153 1 0 0 0 0
63150 1 0 0 0 0
63151 1 0 0 0 0
65154 1 1 0 0 0
18109 1 0 0 0 0
18110 1 0 0 0 0
70160 1 6 0 0 0
14105 1 0 0 0 0
14106 1 0 0 0 0
85174 1 0 0 0 0
85175 1 0 0 0 0
87176 1 0 0 0 0
87177 1 0 0 0 0
7 98 1 0 0 0 0
6 97 1 0 0 0 0
5 95 1 0 0 0 0
5 96 1 0 0 0 0
3 93 1 0 0 0 0
3 94 1 0 0 0 0
2 92 1 0 0 0 0
1 90 1 0 0 0 0
1 91 1 0 0 0 0
35127 1 0 0 0 0
35128 1 0 0 0 0
36129 1 0 0 0 0
36130 1 0 0 0 0
34124 1 0 0 0 0
34125 1 0 0 0 0
34126 1 0 0 0 0
10102 1 0 0 0 0
59144 1 0 0 0 0
59145 1 0 0 0 0
59146 1 0 0 0 0
62147 1 0 0 0 0
62148 1 0 0 0 0
62149 1 0 0 0 0
66155 1 0 0 0 0
66156 1 0 0 0 0
66157 1 0 0 0 0
82170 1 0 0 0 0
82171 1 0 0 0 0
82172 1 0 0 0 0
9 99 1 0 0 0 0
9100 1 0 0 0 0
9101 1 0 0 0 0
M CHG 4 41 -1 47 -1 88 1 89 1
M END
3D MOL for NP0028037 (G-YTXA)
RDKit 3D
177186 0 0 0 0 0 0 0 0999 V2000
-2.9075 -9.1154 4.8373 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9148 -8.2584 4.5630 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1001 -6.9407 3.8591 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4487 -5.7867 4.6004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2901 -5.2682 4.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0761 -5.1963 5.7786 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2303 -5.5830 6.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8922 -4.9670 7.5676 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9162 -6.0330 8.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0725 -3.8932 8.0611 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3429 -4.3883 7.3263 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2944 -3.0975 6.6633 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2211 -3.1530 5.2403 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1236 -1.7362 4.6742 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0855 -1.8354 3.1527 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9678 -0.5414 2.5467 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6788 -0.6799 1.1463 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4569 0.6885 0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2199 0.5223 -0.9952 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0732 1.8169 -1.5682 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0522 1.8835 -2.5691 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8505 2.6201 -1.9900 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7702 2.7513 -3.0599 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3572 3.3788 -2.4658 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5980 3.1371 -3.1396 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6739 3.2030 -2.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0691 3.1894 -2.6517 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0422 3.3168 -1.6119 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3717 3.2768 -2.1466 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3992 3.3451 -1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8070 3.3791 -1.6195 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7537 3.5461 -0.5733 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1361 3.5921 -0.9933 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5707 2.1699 -1.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9575 3.9488 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4442 5.1563 1.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2175 5.2720 2.2537 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4851 5.8511 3.5924 S 0 0 1 0 0 6 0 0 0 0 0 0
10.8282 7.0771 3.1462 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5688 4.7817 3.9821 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5880 6.0633 4.5263 O 0 0 0 0 0 1 0 0 0 0 0 0
11.3794 4.6253 -2.1480 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6935 4.4246 -2.6599 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2869 5.3768 -3.8417 S 0 0 2 0 0 6 0 0 0 0 0 0
12.7072 6.6910 -3.5851 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8127 4.7330 -5.0644 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7308 5.2990 -3.6471 O 0 0 0 0 0 1 0 0 0 0 0 0
10.3111 4.4987 -3.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9166 4.5140 -2.6432 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9285 4.3688 -3.6772 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6095 4.4364 -3.1312 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5814 4.3777 -4.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1755 4.3356 -3.6649 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2190 4.1515 -4.7084 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8576 4.1892 -4.2355 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9941 4.0665 -5.5028 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3223 3.2920 -5.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3060 3.5007 -4.2987 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5228 5.0047 -4.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5238 2.8785 -4.7706 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5889 2.5586 -3.8484 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4398 3.8086 -3.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4555 1.5434 -4.6522 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6359 0.8633 -3.9411 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2824 -0.4355 -3.1646 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2067 -1.5683 -3.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4055 -0.2491 -1.6263 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5099 -1.5378 -0.9871 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8197 -1.4053 0.4102 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0864 -2.7820 1.0633 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9200 -3.6044 0.8388 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2379 -4.9741 0.5973 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8170 -5.1100 -0.7147 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7657 -5.4952 -1.6323 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1720 -6.8241 -2.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3957 -6.6467 -2.9923 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4573 -5.5239 -0.8423 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5249 -6.5220 -1.2465 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9316 -5.7685 0.5799 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1437 -7.1712 0.7896 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3199 -2.5970 2.5998 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6455 -1.8316 2.8202 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4237 -3.8985 3.2215 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4437 -3.8714 4.6547 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4671 -5.3033 5.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3889 -5.2983 6.6951 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2598 -6.0069 7.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0951 -2.7253 4.8659 Na 0 0 0 0 0 15 0 0 0 0 0 0
-7.4363 0.5675 -7.1080 Na 0 0 0 0 0 15 0 0 0 0 0 0
-2.7045 -10.0538 5.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9354 -8.9039 4.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8976 -8.5203 4.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1609 -6.7227 3.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6546 -7.0399 2.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2104 -5.6690 3.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2034 -4.4374 4.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5399 -4.3588 6.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7610 -6.4383 5.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4948 -6.9171 8.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3419 -5.6259 9.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8997 -6.3589 8.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3954 -3.0884 7.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7123 -4.1135 8.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3067 -3.6721 4.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9521 -1.1071 5.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2206 -1.2374 5.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1707 -2.4011 2.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7399 -1.2406 1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3144 1.3481 0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6043 1.1955 0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2990 -0.0677 -1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7006 0.8805 -2.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1346 3.5953 -1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4565 2.0690 -1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5010 1.7224 -3.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6281 2.1268 -3.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5520 2.3680 -1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5377 4.1016 -1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2104 2.2225 -3.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5107 2.3163 -2.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2885 2.4890 -0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2247 4.2268 -0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9677 2.4113 -2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2535 1.4306 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1153 1.8670 -2.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6571 2.0941 -1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0164 4.0942 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9367 3.0934 0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5601 6.0801 0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3842 5.0296 1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3080 5.6358 -1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3934 5.3187 -3.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4665 3.5896 -3.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7718 5.4862 -2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4833 5.3991 -2.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6921 5.2396 -4.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7582 3.5022 -4.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9887 5.3001 -3.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6814 5.1869 -3.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5984 3.6267 -6.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7894 5.0855 -5.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8488 3.5181 -6.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0958 2.2193 -5.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1137 5.2135 -3.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5881 5.5530 -3.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0582 5.4465 -4.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5871 4.3961 -4.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9718 4.4662 -2.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4237 3.5644 -3.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8554 2.0771 -5.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8042 0.7724 -5.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1738 1.5690 -3.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3527 0.6108 -4.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2618 -0.7596 -3.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1394 -1.6859 -4.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2513 -1.3641 -3.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9257 -2.5303 -3.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3410 0.2966 -1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7421 -0.8173 0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9561 -3.2492 0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9412 -5.3698 1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7240 -4.7247 -2.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4169 -7.1783 -2.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3520 -7.5999 -1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9819 -6.1567 -2.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9702 -4.5423 -0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1381 -6.2309 -2.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2043 -5.4247 1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3816 -7.6056 0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8881 -1.7046 3.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4807 -2.3905 2.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6384 -0.8277 2.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3662 -3.3889 4.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6372 -5.8776 4.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3763 -5.8038 4.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2363 -5.9845 8.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0225 -6.6301 6.9767 H 0 0 0 0 0 0 0 0 0 0 0 0
15 81 1 0
77 79 1 0
72 79 1 0
72 73 1 0
73 74 1 0
15 14 1 0
81 83 1 0
83 84 1 0
13 14 1 0
13 84 1 0
27 26 1 0
53 54 1 0
54 55 1 0
25 26 1 0
33 32 1 0
42 48 1 0
13 12 1 0
84 85 1 0
85 86 1 0
86 11 1 0
11 12 1 0
55 25 1 0
86 87 2 3
48 49 1 0
11 8 1 0
25 24 1 0
8 7 1 0
31 32 1 0
7 6 2 0
55 56 1 0
6 4 1 0
24 23 1 0
4 5 2 0
31 49 1 0
4 3 1 0
56 57 1 0
3 2 1 0
57 58 1 0
2 1 2 3
23 58 1 0
33 35 1 1
74 77 1 0
35 36 1 0
74 75 1 0
36 37 1 0
77 78 1 0
42 43 1 0
79 80 1 0
43 44 1 0
23 22 1 0
44 45 2 0
58 60 1 0
44 46 2 0
60 61 1 0
44 47 1 6
21 22 1 0
31 30 1 0
37 38 1 0
49 50 1 0
38 39 2 0
50 51 1 0
38 40 2 0
29 30 1 0
38 41 1 1
29 51 1 0
72 71 1 0
33 34 1 0
64 63 1 0
31123 1 6
63 61 1 0
29120 1 6
61 21 1 0
27119 1 6
21 20 1 0
25116 1 6
20 19 1 0
23115 1 6
67 65 1 0
21112 1 6
65 64 1 0
19111 1 1
19 67 1 0
17108 1 1
15107 1 1
75 76 1 0
13104 1 1
33 42 1 0
8 10 1 1
70 71 1 0
29 28 1 0
42131 1 1
19 18 1 0
49134 1 1
67 68 1 0
51135 1 1
68 69 1 0
53138 1 1
17 18 1 0
55139 1 1
17 69 1 0
58 59 1 1
51 52 1 0
61 62 1 1
52 53 1 0
65 66 1 0
27 28 1 0
67158 1 6
27 53 1 0
69159 1 6
17 16 1 0
81 82 1 6
69 70 1 0
84173 1 6
70 81 1 0
8 9 1 0
15 16 1 0
11103 1 1
77166 1 1
79168 1 1
72161 1 1
74162 1 6
75163 1 0
75164 1 0
78167 1 0
80169 1 0
76165 1 0
48132 1 0
48133 1 0
30121 1 0
30122 1 0
52136 1 0
52137 1 0
26117 1 0
26118 1 0
56140 1 0
56141 1 0
57142 1 0
57143 1 0
22113 1 0
22114 1 0
64152 1 0
64153 1 0
63150 1 0
63151 1 0
65154 1 1
18109 1 0
18110 1 0
70160 1 6
14105 1 0
14106 1 0
85174 1 0
85175 1 0
87176 1 0
87177 1 0
7 98 1 0
6 97 1 0
5 95 1 0
5 96 1 0
3 93 1 0
3 94 1 0
2 92 1 0
1 90 1 0
1 91 1 0
35127 1 0
35128 1 0
36129 1 0
36130 1 0
34124 1 0
34125 1 0
34126 1 0
10102 1 0
59144 1 0
59145 1 0
59146 1 0
62147 1 0
62148 1 0
62149 1 0
66155 1 0
66156 1 0
66157 1 0
82170 1 0
82171 1 0
82172 1 0
9 99 1 0
9100 1 0
9101 1 0
M CHG 4 41 -1 47 -1 88 1 89 1
M END
3D SDF for NP0028037 (G-YTXA)
Mrv1652306192122023D
177186 0 0 0 0 999 V2000
-2.9075 -9.1154 4.8373 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9148 -8.2584 4.5630 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1001 -6.9407 3.8591 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4487 -5.7867 4.6004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2901 -5.2682 4.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0761 -5.1963 5.7786 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2303 -5.5830 6.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8922 -4.9670 7.5676 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9162 -6.0330 8.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0725 -3.8932 8.0611 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3429 -4.3883 7.3263 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2944 -3.0975 6.6633 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2211 -3.1530 5.2403 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1236 -1.7362 4.6742 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0855 -1.8354 3.1527 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9678 -0.5414 2.5467 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6788 -0.6799 1.1463 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4569 0.6885 0.5109 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2199 0.5223 -0.9952 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0732 1.8169 -1.5682 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0522 1.8835 -2.5691 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8505 2.6201 -1.9900 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7702 2.7513 -3.0599 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3572 3.3788 -2.4658 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5980 3.1371 -3.1396 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6739 3.2030 -2.0485 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0691 3.1894 -2.6517 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0422 3.3168 -1.6119 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3717 3.2768 -2.1466 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3992 3.3451 -1.0213 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8070 3.3791 -1.6195 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7537 3.5461 -0.5733 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1361 3.5921 -0.9933 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5707 2.1699 -1.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9575 3.9488 0.2760 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4442 5.1563 1.0655 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2175 5.2720 2.2537 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4851 5.8511 3.5924 S 0 0 1 0 0 6 0 0 0 0 0 0
10.8282 7.0771 3.1462 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5688 4.7817 3.9821 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5880 6.0633 4.5263 O 0 5 0 0 0 1 0 0 0 0 0 0
11.3794 4.6253 -2.1480 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6935 4.4246 -2.6599 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2869 5.3768 -3.8417 S 0 0 2 0 0 6 0 0 0 0 0 0
12.7072 6.6910 -3.5851 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8127 4.7330 -5.0644 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7308 5.2990 -3.6471 O 0 5 0 0 0 1 0 0 0 0 0 0
10.3111 4.4987 -3.2481 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9166 4.5140 -2.6432 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9285 4.3688 -3.6772 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6095 4.4364 -3.1312 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5814 4.3777 -4.2577 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1755 4.3356 -3.6649 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2190 4.1515 -4.7084 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8576 4.1892 -4.2355 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9941 4.0665 -5.5028 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3223 3.2920 -5.4741 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3060 3.5007 -4.2987 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5228 5.0047 -4.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5238 2.8785 -4.7706 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5889 2.5586 -3.8484 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4398 3.8086 -3.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4555 1.5434 -4.6522 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6359 0.8633 -3.9411 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2824 -0.4355 -3.1646 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2067 -1.5683 -3.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4055 -0.2491 -1.6263 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5099 -1.5378 -0.9871 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8197 -1.4053 0.4102 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0864 -2.7820 1.0633 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9200 -3.6044 0.8388 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2379 -4.9741 0.5973 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8170 -5.1100 -0.7147 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7657 -5.4952 -1.6323 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1720 -6.8241 -2.2718 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3957 -6.6467 -2.9923 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4573 -5.5239 -0.8423 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5249 -6.5220 -1.2465 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9316 -5.7685 0.5799 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1437 -7.1712 0.7896 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3199 -2.5970 2.5998 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6455 -1.8316 2.8202 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4237 -3.8985 3.2215 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4437 -3.8714 4.6547 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4671 -5.3033 5.1879 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3889 -5.2983 6.6951 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2598 -6.0069 7.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0951 -2.7253 4.8659 Na 0 3 0 0 0 15 0 0 0 0 0 0
-7.4363 0.5675 -7.1080 Na 0 3 0 0 0 15 0 0 0 0 0 0
-2.7045 -10.0538 5.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9354 -8.9039 4.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8976 -8.5203 4.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1609 -6.7227 3.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6546 -7.0399 2.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2104 -5.6690 3.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2034 -4.4374 4.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5399 -4.3588 6.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7610 -6.4383 5.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4948 -6.9171 8.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3419 -5.6259 9.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8997 -6.3589 8.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3954 -3.0884 7.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7123 -4.1135 8.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3067 -3.6721 4.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9521 -1.1071 5.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2206 -1.2374 5.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1707 -2.4011 2.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7399 -1.2406 1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3144 1.3481 0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6043 1.1955 0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2990 -0.0677 -1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7006 0.8805 -2.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1346 3.5953 -1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4565 2.0690 -1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5010 1.7224 -3.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6281 2.1268 -3.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5520 2.3680 -1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5377 4.1016 -1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2104 2.2225 -3.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5107 2.3163 -2.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2885 2.4890 -0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2247 4.2268 -0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9677 2.4113 -2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2535 1.4306 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1153 1.8670 -2.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6571 2.0941 -1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0164 4.0942 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9367 3.0934 0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5601 6.0801 0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3842 5.0296 1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3080 5.6358 -1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3934 5.3187 -3.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4665 3.5896 -3.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7718 5.4862 -2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4833 5.3991 -2.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6921 5.2396 -4.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7582 3.5022 -4.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9887 5.3001 -3.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6814 5.1869 -3.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5984 3.6267 -6.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7894 5.0855 -5.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8488 3.5181 -6.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0958 2.2193 -5.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1137 5.2135 -3.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5881 5.5530 -3.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0582 5.4465 -4.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5871 4.3961 -4.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9718 4.4662 -2.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4237 3.5644 -3.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8554 2.0771 -5.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8042 0.7724 -5.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1738 1.5690 -3.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3527 0.6108 -4.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2618 -0.7596 -3.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1394 -1.6859 -4.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2513 -1.3641 -3.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9257 -2.5303 -3.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3410 0.2966 -1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7421 -0.8173 0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9561 -3.2492 0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9412 -5.3698 1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7240 -4.7247 -2.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4169 -7.1783 -2.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3520 -7.5999 -1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9819 -6.1567 -2.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9702 -4.5423 -0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1381 -6.2309 -2.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2043 -5.4247 1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3816 -7.6056 0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8881 -1.7046 3.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4807 -2.3905 2.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6384 -0.8277 2.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3662 -3.3889 4.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6372 -5.8776 4.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3763 -5.8038 4.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2363 -5.9845 8.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0225 -6.6301 6.9767 H 0 0 0 0 0 0 0 0 0 0 0 0
15 81 1 0 0 0 0
77 79 1 0 0 0 0
72 79 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
15 14 1 0 0 0 0
81 83 1 0 0 0 0
83 84 1 0 0 0 0
13 14 1 0 0 0 0
13 84 1 0 0 0 0
27 26 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
25 26 1 0 0 0 0
33 32 1 0 0 0 0
42 48 1 0 0 0 0
13 12 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 11 1 0 0 0 0
11 12 1 0 0 0 0
55 25 1 0 0 0 0
86 87 2 3 0 0 0
48 49 1 0 0 0 0
11 8 1 0 0 0 0
25 24 1 0 0 0 0
8 7 1 0 0 0 0
31 32 1 0 0 0 0
7 6 2 0 0 0 0
55 56 1 0 0 0 0
6 4 1 0 0 0 0
24 23 1 0 0 0 0
4 5 2 0 0 0 0
31 49 1 0 0 0 0
4 3 1 0 0 0 0
56 57 1 0 0 0 0
3 2 1 0 0 0 0
57 58 1 0 0 0 0
2 1 2 3 0 0 0
23 58 1 0 0 0 0
33 35 1 1 0 0 0
74 77 1 0 0 0 0
35 36 1 0 0 0 0
74 75 1 0 0 0 0
36 37 1 0 0 0 0
77 78 1 0 0 0 0
42 43 1 0 0 0 0
79 80 1 0 0 0 0
43 44 1 0 0 0 0
23 22 1 0 0 0 0
44 45 2 0 0 0 0
58 60 1 0 0 0 0
44 46 2 0 0 0 0
60 61 1 0 0 0 0
44 47 1 6 0 0 0
21 22 1 0 0 0 0
31 30 1 0 0 0 0
37 38 1 0 0 0 0
49 50 1 0 0 0 0
38 39 2 0 0 0 0
50 51 1 0 0 0 0
38 40 2 0 0 0 0
29 30 1 0 0 0 0
38 41 1 1 0 0 0
29 51 1 0 0 0 0
72 71 1 0 0 0 0
33 34 1 0 0 0 0
64 63 1 0 0 0 0
31123 1 6 0 0 0
63 61 1 0 0 0 0
29120 1 6 0 0 0
61 21 1 0 0 0 0
27119 1 6 0 0 0
21 20 1 0 0 0 0
25116 1 6 0 0 0
20 19 1 0 0 0 0
23115 1 6 0 0 0
67 65 1 0 0 0 0
21112 1 6 0 0 0
65 64 1 0 0 0 0
19111 1 1 0 0 0
19 67 1 0 0 0 0
17108 1 1 0 0 0
15107 1 1 0 0 0
75 76 1 0 0 0 0
13104 1 1 0 0 0
33 42 1 0 0 0 0
8 10 1 1 0 0 0
70 71 1 0 0 0 0
29 28 1 0 0 0 0
42131 1 1 0 0 0
19 18 1 0 0 0 0
49134 1 1 0 0 0
67 68 1 0 0 0 0
51135 1 1 0 0 0
68 69 1 0 0 0 0
53138 1 1 0 0 0
17 18 1 0 0 0 0
55139 1 1 0 0 0
17 69 1 0 0 0 0
58 59 1 1 0 0 0
51 52 1 0 0 0 0
61 62 1 1 0 0 0
52 53 1 0 0 0 0
65 66 1 0 0 0 0
27 28 1 0 0 0 0
67158 1 6 0 0 0
27 53 1 0 0 0 0
69159 1 6 0 0 0
17 16 1 0 0 0 0
81 82 1 6 0 0 0
69 70 1 0 0 0 0
84173 1 6 0 0 0
70 81 1 0 0 0 0
8 9 1 0 0 0 0
15 16 1 0 0 0 0
11103 1 1 0 0 0
77166 1 1 0 0 0
79168 1 1 0 0 0
72161 1 1 0 0 0
74162 1 6 0 0 0
75163 1 0 0 0 0
75164 1 0 0 0 0
78167 1 0 0 0 0
80169 1 0 0 0 0
76165 1 0 0 0 0
48132 1 0 0 0 0
48133 1 0 0 0 0
30121 1 0 0 0 0
30122 1 0 0 0 0
52136 1 0 0 0 0
52137 1 0 0 0 0
26117 1 0 0 0 0
26118 1 0 0 0 0
56140 1 0 0 0 0
56141 1 0 0 0 0
57142 1 0 0 0 0
57143 1 0 0 0 0
22113 1 0 0 0 0
22114 1 0 0 0 0
64152 1 0 0 0 0
64153 1 0 0 0 0
63150 1 0 0 0 0
63151 1 0 0 0 0
65154 1 1 0 0 0
18109 1 0 0 0 0
18110 1 0 0 0 0
70160 1 6 0 0 0
14105 1 0 0 0 0
14106 1 0 0 0 0
85174 1 0 0 0 0
85175 1 0 0 0 0
87176 1 0 0 0 0
87177 1 0 0 0 0
7 98 1 0 0 0 0
6 97 1 0 0 0 0
5 95 1 0 0 0 0
5 96 1 0 0 0 0
3 93 1 0 0 0 0
3 94 1 0 0 0 0
2 92 1 0 0 0 0
1 90 1 0 0 0 0
1 91 1 0 0 0 0
35127 1 0 0 0 0
35128 1 0 0 0 0
36129 1 0 0 0 0
36130 1 0 0 0 0
34124 1 0 0 0 0
34125 1 0 0 0 0
34126 1 0 0 0 0
10102 1 0 0 0 0
59144 1 0 0 0 0
59145 1 0 0 0 0
59146 1 0 0 0 0
62147 1 0 0 0 0
62148 1 0 0 0 0
62149 1 0 0 0 0
66155 1 0 0 0 0
66156 1 0 0 0 0
66157 1 0 0 0 0
82170 1 0 0 0 0
82171 1 0 0 0 0
82172 1 0 0 0 0
9 99 1 0 0 0 0
9100 1 0 0 0 0
9101 1 0 0 0 0
M CHG 4 41 -1 47 -1 88 1 89 1
M END
> <DATABASE_ID>
NP0028037
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[Na+].[Na+].[H]OC([H])([H])[C@@]1([H])O[C@]([H])(O[C@]2([H])[C@]3([H])O[C@@]4([H])[C@@]([H])(O[C@]5([H])C([H])([H])[C@]6([H])O[C@]7([H])C([H])([H])[C@]8([H])O[C@]9([H])C([H])([H])[C@]%10([H])O[C@](C([H])([H])[H])(C([H])([H])C([H])([H])O[S]([O-])(=O)=O)[C@@]([H])(O[S]([O-])(=O)=O)C([H])([H])[C@@]%10([H])O[C@@]9([H])C([H])([H])[C@@]8([H])O[C@@]7([H])C([H])([H])C([H])([H])[C@]6(O[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]3([H])O[C@@]3([H])C([H])([H])[C@@]4([H])O[C@@]([H])(C(=C([H])[H])C([H])([H])[C@]4([H])O[C@]23C([H])([H])[H])[C@](O[H])(C(\[H])=C(/[H])C(=C([H])[H])C([H])([H])C([H])=C([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C60H90O25S2.2Na/c1-10-11-29(2)12-15-56(5,64)53-31(4)20-40-39(78-53)26-48-60(9,83-40)54(81-55-50(63)49(62)44(28-61)79-55)52-43(77-48)24-42-51(80-52)30(3)13-16-58(7)46(76-42)27-45-59(8,85-58)17-14-32-33(75-45)21-35-34(72-32)22-36-37(73-35)23-41-38(74-36)25-47(84-87(68,69)70)57(6,82-41)18-19-71-86(65,66)67;;/h10,12,15,30,32-55,61-64H,1-2,4,11,13-14,16-28H2,3,5-9H3,(H,65,66,67)(H,68,69,70);;/q;2*+1/p-2/b15-12+;;/t30-,32-,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,43+,44+,45-,46+,47-,48-,49-,50-,51+,52+,53-,54+,55+,56+,57+,58-,59+,60-;;/m0../s1
> <INCHI_KEY>
YJNVTZVYUOSPSJ-QSFNIEKTSA-L
> <FORMULA>
C60H88Na2O25S2
> <MOLECULAR_WEIGHT>
1319.44
> <EXACT_MASS>
1318.48514924
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
177
> <JCHEM_AVERAGE_POLARIZABILITY>
134.18101462312762
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
disodium (1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,31R,33R,34R,35S,37S,40S,42R,44S,46R,48S)-34-{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-40-[(2R,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-[2-(sulfooxy)ethyl]-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.0^{3,25}.0^{5,22}.0^{7,20}.0^{9,18}.0^{11,16}.0^{31,48}.0^{33,46}.0^{35,44}.0^{37,42}]nonatetracontan-14-yl sulfate
> <ALOGPS_LOGP>
2.06
> <JCHEM_LOGP>
-1.5788356311697942
> <ALOGPS_LOGS>
-3.92
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
-1.6460741154477354
> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2872873099221307
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981143482244457
> <JCHEM_POLAR_SURFACE_AREA>
333.77000000000004
> <JCHEM_REFRACTIVITY>
299.8019999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.60e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
disodium (1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,31R,33R,34R,35S,37S,40S,42R,44S,46R,48S)-34-{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-40-[(2R,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-[2-(sulfooxy)ethyl]-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.0^{3,25}.0^{5,22}.0^{7,20}.0^{9,18}.0^{11,16}.0^{31,48}.0^{33,46}.0^{35,44}.0^{37,42}]nonatetracontan-14-yl sulfate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0028037 (G-YTXA)
RDKit 3D
177186 0 0 0 0 0 0 0 0999 V2000
-2.9075 -9.1154 4.8373 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9148 -8.2584 4.5630 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1001 -6.9407 3.8591 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4487 -5.7867 4.6004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2901 -5.2682 4.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0761 -5.1963 5.7786 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2303 -5.5830 6.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8922 -4.9670 7.5676 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9162 -6.0330 8.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0725 -3.8932 8.0611 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3429 -4.3883 7.3263 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2944 -3.0975 6.6633 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2211 -3.1530 5.2403 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1236 -1.7362 4.6742 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0855 -1.8354 3.1527 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9678 -0.5414 2.5467 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6788 -0.6799 1.1463 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4569 0.6885 0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2199 0.5223 -0.9952 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0732 1.8169 -1.5682 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0522 1.8835 -2.5691 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8505 2.6201 -1.9900 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7702 2.7513 -3.0599 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3572 3.3788 -2.4658 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5980 3.1371 -3.1396 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6739 3.2030 -2.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0691 3.1894 -2.6517 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0422 3.3168 -1.6119 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3717 3.2768 -2.1466 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3992 3.3451 -1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8070 3.3791 -1.6195 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7537 3.5461 -0.5733 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1361 3.5921 -0.9933 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5707 2.1699 -1.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9575 3.9488 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4442 5.1563 1.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2175 5.2720 2.2537 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4851 5.8511 3.5924 S 0 0 1 0 0 6 0 0 0 0 0 0
10.8282 7.0771 3.1462 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5688 4.7817 3.9821 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5880 6.0633 4.5263 O 0 0 0 0 0 1 0 0 0 0 0 0
11.3794 4.6253 -2.1480 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6935 4.4246 -2.6599 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2869 5.3768 -3.8417 S 0 0 2 0 0 6 0 0 0 0 0 0
12.7072 6.6910 -3.5851 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8127 4.7330 -5.0644 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7308 5.2990 -3.6471 O 0 0 0 0 0 1 0 0 0 0 0 0
10.3111 4.4987 -3.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9166 4.5140 -2.6432 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9285 4.3688 -3.6772 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6095 4.4364 -3.1312 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5814 4.3777 -4.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1755 4.3356 -3.6649 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2190 4.1515 -4.7084 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8576 4.1892 -4.2355 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9941 4.0665 -5.5028 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3223 3.2920 -5.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3060 3.5007 -4.2987 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5228 5.0047 -4.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5238 2.8785 -4.7706 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5889 2.5586 -3.8484 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4398 3.8086 -3.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4555 1.5434 -4.6522 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6359 0.8633 -3.9411 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2824 -0.4355 -3.1646 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2067 -1.5683 -3.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4055 -0.2491 -1.6263 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5099 -1.5378 -0.9871 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8197 -1.4053 0.4102 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0864 -2.7820 1.0633 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9200 -3.6044 0.8388 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2379 -4.9741 0.5973 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8170 -5.1100 -0.7147 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7657 -5.4952 -1.6323 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1720 -6.8241 -2.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3957 -6.6467 -2.9923 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4573 -5.5239 -0.8423 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5249 -6.5220 -1.2465 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9316 -5.7685 0.5799 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1437 -7.1712 0.7896 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3199 -2.5970 2.5998 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6455 -1.8316 2.8202 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4237 -3.8985 3.2215 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4437 -3.8714 4.6547 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4671 -5.3033 5.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3889 -5.2983 6.6951 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2598 -6.0069 7.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0951 -2.7253 4.8659 Na 0 0 0 0 0 15 0 0 0 0 0 0
-7.4363 0.5675 -7.1080 Na 0 0 0 0 0 15 0 0 0 0 0 0
-2.7045 -10.0538 5.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9354 -8.9039 4.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8976 -8.5203 4.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1609 -6.7227 3.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6546 -7.0399 2.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2104 -5.6690 3.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2034 -4.4374 4.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5399 -4.3588 6.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7610 -6.4383 5.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4948 -6.9171 8.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3419 -5.6259 9.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8997 -6.3589 8.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3954 -3.0884 7.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7123 -4.1135 8.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3067 -3.6721 4.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9521 -1.1071 5.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2206 -1.2374 5.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1707 -2.4011 2.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7399 -1.2406 1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3144 1.3481 0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6043 1.1955 0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2990 -0.0677 -1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7006 0.8805 -2.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1346 3.5953 -1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4565 2.0690 -1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5010 1.7224 -3.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6281 2.1268 -3.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5520 2.3680 -1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5377 4.1016 -1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2104 2.2225 -3.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5107 2.3163 -2.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2885 2.4890 -0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2247 4.2268 -0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9677 2.4113 -2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2535 1.4306 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1153 1.8670 -2.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6571 2.0941 -1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0164 4.0942 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9367 3.0934 0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5601 6.0801 0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3842 5.0296 1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3080 5.6358 -1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3934 5.3187 -3.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4665 3.5896 -3.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7718 5.4862 -2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4833 5.3991 -2.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6921 5.2396 -4.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7582 3.5022 -4.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9887 5.3001 -3.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6814 5.1869 -3.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5984 3.6267 -6.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7894 5.0855 -5.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8488 3.5181 -6.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0958 2.2193 -5.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1137 5.2135 -3.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5881 5.5530 -3.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0582 5.4465 -4.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5871 4.3961 -4.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9718 4.4662 -2.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4237 3.5644 -3.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8554 2.0771 -5.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8042 0.7724 -5.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1738 1.5690 -3.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3527 0.6108 -4.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2618 -0.7596 -3.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1394 -1.6859 -4.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2513 -1.3641 -3.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9257 -2.5303 -3.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3410 0.2966 -1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7421 -0.8173 0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9561 -3.2492 0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9412 -5.3698 1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7240 -4.7247 -2.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4169 -7.1783 -2.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3520 -7.5999 -1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9819 -6.1567 -2.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9702 -4.5423 -0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1381 -6.2309 -2.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2043 -5.4247 1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3816 -7.6056 0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8881 -1.7046 3.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4807 -2.3905 2.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6384 -0.8277 2.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3662 -3.3889 4.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6372 -5.8776 4.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3763 -5.8038 4.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2363 -5.9845 8.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0225 -6.6301 6.9767 H 0 0 0 0 0 0 0 0 0 0 0 0
15 81 1 0
77 79 1 0
72 79 1 0
72 73 1 0
73 74 1 0
15 14 1 0
81 83 1 0
83 84 1 0
13 14 1 0
13 84 1 0
27 26 1 0
53 54 1 0
54 55 1 0
25 26 1 0
33 32 1 0
42 48 1 0
13 12 1 0
84 85 1 0
85 86 1 0
86 11 1 0
11 12 1 0
55 25 1 0
86 87 2 3
48 49 1 0
11 8 1 0
25 24 1 0
8 7 1 0
31 32 1 0
7 6 2 0
55 56 1 0
6 4 1 0
24 23 1 0
4 5 2 0
31 49 1 0
4 3 1 0
56 57 1 0
3 2 1 0
57 58 1 0
2 1 2 3
23 58 1 0
33 35 1 1
74 77 1 0
35 36 1 0
74 75 1 0
36 37 1 0
77 78 1 0
42 43 1 0
79 80 1 0
43 44 1 0
23 22 1 0
44 45 2 0
58 60 1 0
44 46 2 0
60 61 1 0
44 47 1 6
21 22 1 0
31 30 1 0
37 38 1 0
49 50 1 0
38 39 2 0
50 51 1 0
38 40 2 0
29 30 1 0
38 41 1 1
29 51 1 0
72 71 1 0
33 34 1 0
64 63 1 0
31123 1 6
63 61 1 0
29120 1 6
61 21 1 0
27119 1 6
21 20 1 0
25116 1 6
20 19 1 0
23115 1 6
67 65 1 0
21112 1 6
65 64 1 0
19111 1 1
19 67 1 0
17108 1 1
15107 1 1
75 76 1 0
13104 1 1
33 42 1 0
8 10 1 1
70 71 1 0
29 28 1 0
42131 1 1
19 18 1 0
49134 1 1
67 68 1 0
51135 1 1
68 69 1 0
53138 1 1
17 18 1 0
55139 1 1
17 69 1 0
58 59 1 1
51 52 1 0
61 62 1 1
52 53 1 0
65 66 1 0
27 28 1 0
67158 1 6
27 53 1 0
69159 1 6
17 16 1 0
81 82 1 6
69 70 1 0
84173 1 6
70 81 1 0
8 9 1 0
15 16 1 0
11103 1 1
77166 1 1
79168 1 1
72161 1 1
74162 1 6
75163 1 0
75164 1 0
78167 1 0
80169 1 0
76165 1 0
48132 1 0
48133 1 0
30121 1 0
30122 1 0
52136 1 0
52137 1 0
26117 1 0
26118 1 0
56140 1 0
56141 1 0
57142 1 0
57143 1 0
22113 1 0
22114 1 0
64152 1 0
64153 1 0
63150 1 0
63151 1 0
65154 1 1
18109 1 0
18110 1 0
70160 1 6
14105 1 0
14106 1 0
85174 1 0
85175 1 0
87176 1 0
87177 1 0
7 98 1 0
6 97 1 0
5 95 1 0
5 96 1 0
3 93 1 0
3 94 1 0
2 92 1 0
1 90 1 0
1 91 1 0
35127 1 0
35128 1 0
36129 1 0
36130 1 0
34124 1 0
34125 1 0
34126 1 0
10102 1 0
59144 1 0
59145 1 0
59146 1 0
62147 1 0
62148 1 0
62149 1 0
66155 1 0
66156 1 0
66157 1 0
82170 1 0
82171 1 0
82172 1 0
9 99 1 0
9100 1 0
9101 1 0
M CHG 4 41 -1 47 -1 88 1 89 1
M END
PDB for NP0028037 (G-YTXA)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -2.908 -9.115 4.837 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.915 -8.258 4.563 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.100 -6.941 3.859 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.449 -5.787 4.600 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.290 -5.268 4.153 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.076 -5.196 5.779 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.230 -5.583 6.349 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.892 -4.967 7.568 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.916 -6.033 8.672 0.00 0.00 C+0 HETATM 10 O UNK 0 -3.072 -3.893 8.061 0.00 0.00 O+0 HETATM 11 C UNK 0 -5.343 -4.388 7.326 0.00 0.00 C+0 HETATM 12 O UNK 0 -5.294 -3.098 6.663 0.00 0.00 O+0 HETATM 13 C UNK 0 -5.221 -3.153 5.240 0.00 0.00 C+0 HETATM 14 C UNK 0 -5.124 -1.736 4.674 0.00 0.00 C+0 HETATM 15 C UNK 0 -5.085 -1.835 3.153 0.00 0.00 C+0 HETATM 16 O UNK 0 -4.968 -0.541 2.547 0.00 0.00 O+0 HETATM 17 C UNK 0 -4.679 -0.680 1.146 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.457 0.689 0.511 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.220 0.522 -0.995 0.00 0.00 C+0 HETATM 20 O UNK 0 -4.073 1.817 -1.568 0.00 0.00 O+0 HETATM 21 C UNK 0 -3.052 1.884 -2.569 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.851 2.620 -1.990 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.770 2.751 -3.060 0.00 0.00 C+0 HETATM 24 O UNK 0 0.357 3.379 -2.466 0.00 0.00 O+0 HETATM 25 C UNK 0 1.598 3.137 -3.140 0.00 0.00 C+0 HETATM 26 C UNK 0 2.674 3.203 -2.049 0.00 0.00 C+0 HETATM 27 C UNK 0 4.069 3.189 -2.652 0.00 0.00 C+0 HETATM 28 O UNK 0 5.042 3.317 -1.612 0.00 0.00 O+0 HETATM 29 C UNK 0 6.372 3.277 -2.147 0.00 0.00 C+0 HETATM 30 C UNK 0 7.399 3.345 -1.021 0.00 0.00 C+0 HETATM 31 C UNK 0 8.807 3.379 -1.619 0.00 0.00 C+0 HETATM 32 O UNK 0 9.754 3.546 -0.573 0.00 0.00 O+0 HETATM 33 C UNK 0 11.136 3.592 -0.993 0.00 0.00 C+0 HETATM 34 C UNK 0 11.571 2.170 -1.419 0.00 0.00 C+0 HETATM 35 C UNK 0 11.957 3.949 0.276 0.00 0.00 C+0 HETATM 36 C UNK 0 11.444 5.156 1.065 0.00 0.00 C+0 HETATM 37 O UNK 0 12.217 5.272 2.254 0.00 0.00 O+0 HETATM 38 S UNK 0 11.485 5.851 3.592 0.00 0.00 S+0 HETATM 39 O UNK 0 10.828 7.077 3.146 0.00 0.00 O+0 HETATM 40 O UNK 0 10.569 4.782 3.982 0.00 0.00 O+0 HETATM 41 O UNK 0 12.588 6.063 4.526 0.00 0.00 O-1 HETATM 42 C UNK 0 11.379 4.625 -2.148 0.00 0.00 C+0 HETATM 43 O UNK 0 12.694 4.425 -2.660 0.00 0.00 O+0 HETATM 44 S UNK 0 13.287 5.377 -3.842 0.00 0.00 S+0 HETATM 45 O UNK 0 12.707 6.691 -3.585 0.00 0.00 O+0 HETATM 46 O UNK 0 12.813 4.733 -5.064 0.00 0.00 O+0 HETATM 47 O UNK 0 14.731 5.299 -3.647 0.00 0.00 O-1 HETATM 48 C UNK 0 10.311 4.499 -3.248 0.00 0.00 C+0 HETATM 49 C UNK 0 8.917 4.514 -2.643 0.00 0.00 C+0 HETATM 50 O UNK 0 7.928 4.369 -3.677 0.00 0.00 O+0 HETATM 51 C UNK 0 6.609 4.436 -3.131 0.00 0.00 C+0 HETATM 52 C UNK 0 5.581 4.378 -4.258 0.00 0.00 C+0 HETATM 53 C UNK 0 4.176 4.336 -3.665 0.00 0.00 C+0 HETATM 54 O UNK 0 3.219 4.152 -4.708 0.00 0.00 O+0 HETATM 55 C UNK 0 1.858 4.189 -4.236 0.00 0.00 C+0 HETATM 56 C UNK 0 0.994 4.066 -5.503 0.00 0.00 C+0 HETATM 57 C UNK 0 -0.322 3.292 -5.474 0.00 0.00 C+0 HETATM 58 C UNK 0 -1.306 3.501 -4.299 0.00 0.00 C+0 HETATM 59 C UNK 0 -1.523 5.005 -4.076 0.00 0.00 C+0 HETATM 60 O UNK 0 -2.524 2.878 -4.771 0.00 0.00 O+0 HETATM 61 C UNK 0 -3.589 2.559 -3.848 0.00 0.00 C+0 HETATM 62 C UNK 0 -4.440 3.809 -3.563 0.00 0.00 C+0 HETATM 63 C UNK 0 -4.455 1.543 -4.652 0.00 0.00 C+0 HETATM 64 C UNK 0 -5.636 0.863 -3.941 0.00 0.00 C+0 HETATM 65 C UNK 0 -5.282 -0.436 -3.165 0.00 0.00 C+0 HETATM 66 C UNK 0 -6.207 -1.568 -3.649 0.00 0.00 C+0 HETATM 67 C UNK 0 -5.406 -0.249 -1.626 0.00 0.00 C+0 HETATM 68 O UNK 0 -5.510 -1.538 -0.987 0.00 0.00 O+0 HETATM 69 C UNK 0 -5.820 -1.405 0.410 0.00 0.00 C+0 HETATM 70 C UNK 0 -6.086 -2.782 1.063 0.00 0.00 C+0 HETATM 71 O UNK 0 -4.920 -3.604 0.839 0.00 0.00 O+0 HETATM 72 C UNK 0 -5.238 -4.974 0.597 0.00 0.00 C+0 HETATM 73 O UNK 0 -5.817 -5.110 -0.715 0.00 0.00 O+0 HETATM 74 C UNK 0 -4.766 -5.495 -1.632 0.00 0.00 C+0 HETATM 75 C UNK 0 -5.172 -6.824 -2.272 0.00 0.00 C+0 HETATM 76 O UNK 0 -6.396 -6.647 -2.992 0.00 0.00 O+0 HETATM 77 C UNK 0 -3.457 -5.524 -0.842 0.00 0.00 C+0 HETATM 78 O UNK 0 -2.525 -6.522 -1.246 0.00 0.00 O+0 HETATM 79 C UNK 0 -3.932 -5.769 0.580 0.00 0.00 C+0 HETATM 80 O UNK 0 -4.144 -7.171 0.790 0.00 0.00 O+0 HETATM 81 C UNK 0 -6.320 -2.597 2.600 0.00 0.00 C+0 HETATM 82 C UNK 0 -7.646 -1.832 2.820 0.00 0.00 C+0 HETATM 83 O UNK 0 -6.424 -3.898 3.221 0.00 0.00 O+0 HETATM 84 C UNK 0 -6.444 -3.871 4.655 0.00 0.00 C+0 HETATM 85 C UNK 0 -6.467 -5.303 5.188 0.00 0.00 C+0 HETATM 86 C UNK 0 -6.389 -5.298 6.695 0.00 0.00 C+0 HETATM 87 C UNK 0 -7.260 -6.007 7.435 0.00 0.00 C+0 HETATM 88 Na UNK 0 8.095 -2.725 4.866 0.00 0.00 Na+1 HETATM 89 Na UNK 0 -7.436 0.568 -7.108 0.00 0.00 Na+1 HETATM 90 H UNK 0 -2.704 -10.054 5.344 0.00 0.00 H+0 HETATM 91 H UNK 0 -3.935 -8.904 4.560 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.898 -8.520 4.848 0.00 0.00 H+0 HETATM 93 H UNK 0 -3.161 -6.723 3.683 0.00 0.00 H+0 HETATM 94 H UNK 0 -1.655 -7.040 2.860 0.00 0.00 H+0 HETATM 95 H UNK 0 0.210 -5.669 3.277 0.00 0.00 H+0 HETATM 96 H UNK 0 0.203 -4.437 4.650 0.00 0.00 H+0 HETATM 97 H UNK 0 -1.540 -4.359 6.226 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.761 -6.438 5.942 0.00 0.00 H+0 HETATM 99 H UNK 0 -4.495 -6.917 8.385 0.00 0.00 H+0 HETATM 100 H UNK 0 -4.342 -5.626 9.597 0.00 0.00 H+0 HETATM 101 H UNK 0 -2.900 -6.359 8.926 0.00 0.00 H+0 HETATM 102 H UNK 0 -3.395 -3.088 7.611 0.00 0.00 H+0 HETATM 103 H UNK 0 -5.712 -4.114 8.325 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.307 -3.672 4.939 0.00 0.00 H+0 HETATM 105 H UNK 0 -5.952 -1.107 5.021 0.00 0.00 H+0 HETATM 106 H UNK 0 -4.221 -1.237 5.048 0.00 0.00 H+0 HETATM 107 H UNK 0 -4.171 -2.401 2.922 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.740 -1.241 1.035 0.00 0.00 H+0 HETATM 109 H UNK 0 -5.314 1.348 0.699 0.00 0.00 H+0 HETATM 110 H UNK 0 -3.604 1.196 0.980 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.299 -0.068 -1.104 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.701 0.881 -2.848 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.135 3.595 -1.577 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.456 2.069 -1.126 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.501 1.722 -3.339 0.00 0.00 H+0 HETATM 116 H UNK 0 1.628 2.127 -3.568 0.00 0.00 H+0 HETATM 117 H UNK 0 2.552 2.368 -1.347 0.00 0.00 H+0 HETATM 118 H UNK 0 2.538 4.102 -1.431 0.00 0.00 H+0 HETATM 119 H UNK 0 4.210 2.223 -3.155 0.00 0.00 H+0 HETATM 120 H UNK 0 6.511 2.316 -2.663 0.00 0.00 H+0 HETATM 121 H UNK 0 7.289 2.489 -0.344 0.00 0.00 H+0 HETATM 122 H UNK 0 7.225 4.227 -0.391 0.00 0.00 H+0 HETATM 123 H UNK 0 8.968 2.411 -2.111 0.00 0.00 H+0 HETATM 124 H UNK 0 11.254 1.431 -0.674 0.00 0.00 H+0 HETATM 125 H UNK 0 11.115 1.867 -2.366 0.00 0.00 H+0 HETATM 126 H UNK 0 12.657 2.094 -1.535 0.00 0.00 H+0 HETATM 127 H UNK 0 13.016 4.094 0.027 0.00 0.00 H+0 HETATM 128 H UNK 0 11.937 3.093 0.967 0.00 0.00 H+0 HETATM 129 H UNK 0 11.560 6.080 0.491 0.00 0.00 H+0 HETATM 130 H UNK 0 10.384 5.030 1.310 0.00 0.00 H+0 HETATM 131 H UNK 0 11.308 5.636 -1.729 0.00 0.00 H+0 HETATM 132 H UNK 0 10.393 5.319 -3.971 0.00 0.00 H+0 HETATM 133 H UNK 0 10.466 3.590 -3.843 0.00 0.00 H+0 HETATM 134 H UNK 0 8.772 5.486 -2.151 0.00 0.00 H+0 HETATM 135 H UNK 0 6.483 5.399 -2.616 0.00 0.00 H+0 HETATM 136 H UNK 0 5.692 5.240 -4.927 0.00 0.00 H+0 HETATM 137 H UNK 0 5.758 3.502 -4.897 0.00 0.00 H+0 HETATM 138 H UNK 0 3.989 5.300 -3.172 0.00 0.00 H+0 HETATM 139 H UNK 0 1.681 5.187 -3.811 0.00 0.00 H+0 HETATM 140 H UNK 0 1.598 3.627 -6.309 0.00 0.00 H+0 HETATM 141 H UNK 0 0.789 5.085 -5.860 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.849 3.518 -6.413 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.096 2.219 -5.557 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.114 5.213 -3.184 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.588 5.553 -3.940 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.058 5.447 -4.924 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.587 4.396 -4.476 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.972 4.466 -2.828 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.424 3.564 -3.154 0.00 0.00 H+0 HETATM 150 H UNK 0 -4.855 2.077 -5.527 0.00 0.00 H+0 HETATM 151 H UNK 0 -3.804 0.772 -5.087 0.00 0.00 H+0 HETATM 152 H UNK 0 -6.174 1.569 -3.301 0.00 0.00 H+0 HETATM 153 H UNK 0 -6.353 0.611 -4.735 0.00 0.00 H+0 HETATM 154 H UNK 0 -4.262 -0.760 -3.402 0.00 0.00 H+0 HETATM 155 H UNK 0 -6.139 -1.686 -4.736 0.00 0.00 H+0 HETATM 156 H UNK 0 -7.251 -1.364 -3.390 0.00 0.00 H+0 HETATM 157 H UNK 0 -5.926 -2.530 -3.208 0.00 0.00 H+0 HETATM 158 H UNK 0 -6.341 0.297 -1.438 0.00 0.00 H+0 HETATM 159 H UNK 0 -6.742 -0.817 0.484 0.00 0.00 H+0 HETATM 160 H UNK 0 -6.956 -3.249 0.584 0.00 0.00 H+0 HETATM 161 H UNK 0 -5.941 -5.370 1.335 0.00 0.00 H+0 HETATM 162 H UNK 0 -4.724 -4.725 -2.411 0.00 0.00 H+0 HETATM 163 H UNK 0 -4.417 -7.178 -2.979 0.00 0.00 H+0 HETATM 164 H UNK 0 -5.352 -7.600 -1.522 0.00 0.00 H+0 HETATM 165 H UNK 0 -6.982 -6.157 -2.382 0.00 0.00 H+0 HETATM 166 H UNK 0 -2.970 -4.542 -0.899 0.00 0.00 H+0 HETATM 167 H UNK 0 -2.138 -6.231 -2.093 0.00 0.00 H+0 HETATM 168 H UNK 0 -3.204 -5.425 1.321 0.00 0.00 H+0 HETATM 169 H UNK 0 -3.382 -7.606 0.354 0.00 0.00 H+0 HETATM 170 H UNK 0 -7.888 -1.705 3.878 0.00 0.00 H+0 HETATM 171 H UNK 0 -8.481 -2.390 2.383 0.00 0.00 H+0 HETATM 172 H UNK 0 -7.638 -0.828 2.389 0.00 0.00 H+0 HETATM 173 H UNK 0 -7.366 -3.389 4.999 0.00 0.00 H+0 HETATM 174 H UNK 0 -5.637 -5.878 4.761 0.00 0.00 H+0 HETATM 175 H UNK 0 -7.376 -5.804 4.831 0.00 0.00 H+0 HETATM 176 H UNK 0 -7.236 -5.984 8.521 0.00 0.00 H+0 HETATM 177 H UNK 0 -8.023 -6.630 6.977 0.00 0.00 H+0 CONECT 1 2 90 91 CONECT 2 3 1 92 CONECT 3 4 2 93 94 CONECT 4 6 5 3 CONECT 5 4 95 96 CONECT 6 7 4 97 CONECT 7 8 6 98 CONECT 8 11 7 10 9 CONECT 9 8 99 100 101 CONECT 10 8 102 CONECT 11 86 12 8 103 CONECT 12 13 11 CONECT 13 14 84 12 104 CONECT 14 15 13 105 106 CONECT 15 81 14 107 16 CONECT 16 17 15 CONECT 17 108 18 69 16 CONECT 18 19 17 109 110 CONECT 19 20 111 67 18 CONECT 20 21 19 CONECT 21 22 61 20 112 CONECT 22 23 21 113 114 CONECT 23 24 58 22 115 CONECT 24 25 23 CONECT 25 26 55 24 116 CONECT 26 27 25 117 118 CONECT 27 26 119 28 53 CONECT 28 29 27 CONECT 29 30 51 120 28 CONECT 30 31 29 121 122 CONECT 31 32 49 30 123 CONECT 32 33 31 CONECT 33 32 35 34 42 CONECT 34 33 124 125 126 CONECT 35 33 36 127 128 CONECT 36 35 37 129 130 CONECT 37 36 38 CONECT 38 37 39 40 41 CONECT 39 38 CONECT 40 38 CONECT 41 38 CONECT 42 48 43 33 131 CONECT 43 42 44 CONECT 44 43 45 46 47 CONECT 45 44 CONECT 46 44 CONECT 47 44 CONECT 48 42 49 132 133 CONECT 49 48 31 50 134 CONECT 50 49 51 CONECT 51 50 29 135 52 CONECT 52 51 53 136 137 CONECT 53 54 138 52 27 CONECT 54 53 55 CONECT 55 54 25 56 139 CONECT 56 55 57 140 141 CONECT 57 56 58 142 143 CONECT 58 57 23 60 59 CONECT 59 58 144 145 146 CONECT 60 58 61 CONECT 61 60 63 21 62 CONECT 62 61 147 148 149 CONECT 63 64 61 150 151 CONECT 64 63 65 152 153 CONECT 65 67 64 66 154 CONECT 66 65 155 156 157 CONECT 67 65 19 68 158 CONECT 68 67 69 CONECT 69 68 17 159 70 CONECT 70 71 69 81 160 CONECT 71 72 70 CONECT 72 79 73 71 161 CONECT 73 72 74 CONECT 74 73 77 75 162 CONECT 75 74 76 163 164 CONECT 76 75 165 CONECT 77 79 74 78 166 CONECT 78 77 167 CONECT 79 77 72 80 168 CONECT 80 79 169 CONECT 81 15 83 82 70 CONECT 82 81 170 171 172 CONECT 83 81 84 CONECT 84 83 13 85 173 CONECT 85 84 86 174 175 CONECT 86 85 11 87 CONECT 87 86 176 177 CONECT 90 1 CONECT 91 1 CONECT 92 2 CONECT 93 3 CONECT 94 3 CONECT 95 5 CONECT 96 5 CONECT 97 6 CONECT 98 7 CONECT 99 9 CONECT 100 9 CONECT 101 9 CONECT 102 10 CONECT 103 11 CONECT 104 13 CONECT 105 14 CONECT 106 14 CONECT 107 15 CONECT 108 17 CONECT 109 18 CONECT 110 18 CONECT 111 19 CONECT 112 21 CONECT 113 22 CONECT 114 22 CONECT 115 23 CONECT 116 25 CONECT 117 26 CONECT 118 26 CONECT 119 27 CONECT 120 29 CONECT 121 30 CONECT 122 30 CONECT 123 31 CONECT 124 34 CONECT 125 34 CONECT 126 34 CONECT 127 35 CONECT 128 35 CONECT 129 36 CONECT 130 36 CONECT 131 42 CONECT 132 48 CONECT 133 48 CONECT 134 49 CONECT 135 51 CONECT 136 52 CONECT 137 52 CONECT 138 53 CONECT 139 55 CONECT 140 56 CONECT 141 56 CONECT 142 57 CONECT 143 57 CONECT 144 59 CONECT 145 59 CONECT 146 59 CONECT 147 62 CONECT 148 62 CONECT 149 62 CONECT 150 63 CONECT 151 63 CONECT 152 64 CONECT 153 64 CONECT 154 65 CONECT 155 66 CONECT 156 66 CONECT 157 66 CONECT 158 67 CONECT 159 69 CONECT 160 70 CONECT 161 72 CONECT 162 74 CONECT 163 75 CONECT 164 75 CONECT 165 76 CONECT 166 77 CONECT 167 78 CONECT 168 79 CONECT 169 80 CONECT 170 82 CONECT 171 82 CONECT 172 82 CONECT 173 84 CONECT 174 85 CONECT 175 85 CONECT 176 87 CONECT 177 87 MASTER 0 0 0 0 0 0 0 0 177 0 372 0 END SMILES for NP0028037 (G-YTXA)[Na+].[Na+].[H]OC([H])([H])[C@@]1([H])O[C@]([H])(O[C@]2([H])[C@]3([H])O[C@@]4([H])[C@@]([H])(O[C@]5([H])C([H])([H])[C@]6([H])O[C@]7([H])C([H])([H])[C@]8([H])O[C@]9([H])C([H])([H])[C@]%10([H])O[C@](C([H])([H])[H])(C([H])([H])C([H])([H])O[S]([O-])(=O)=O)[C@@]([H])(O[S]([O-])(=O)=O)C([H])([H])[C@@]%10([H])O[C@@]9([H])C([H])([H])[C@@]8([H])O[C@@]7([H])C([H])([H])C([H])([H])[C@]6(O[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]3([H])O[C@@]3([H])C([H])([H])[C@@]4([H])O[C@@]([H])(C(=C([H])[H])C([H])([H])[C@]4([H])O[C@]23C([H])([H])[H])[C@](O[H])(C(\[H])=C(/[H])C(=C([H])[H])C([H])([H])C([H])=C([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0028037 (G-YTXA)InChI=1S/C60H90O25S2.2Na/c1-10-11-29(2)12-15-56(5,64)53-31(4)20-40-39(78-53)26-48-60(9,83-40)54(81-55-50(63)49(62)44(28-61)79-55)52-43(77-48)24-42-51(80-52)30(3)13-16-58(7)46(76-42)27-45-59(8,85-58)17-14-32-33(75-45)21-35-34(72-32)22-36-37(73-35)23-41-38(74-36)25-47(84-87(68,69)70)57(6,82-41)18-19-71-86(65,66)67;;/h10,12,15,30,32-55,61-64H,1-2,4,11,13-14,16-28H2,3,5-9H3,(H,65,66,67)(H,68,69,70);;/q;2*+1/p-2/b15-12+;;/t30-,32-,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,43+,44+,45-,46+,47-,48-,49-,50-,51+,52+,53-,54+,55+,56+,57+,58-,59+,60-;;/m0../s1 3D Structure for NP0028037 (G-YTXA) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H88Na2O25S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1319.4400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1318.48515 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | disodium (1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,31R,33R,34R,35S,37S,40S,42R,44S,46R,48S)-34-{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-40-[(2R,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-[2-(sulfooxy)ethyl]-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.0^{3,25}.0^{5,22}.0^{7,20}.0^{9,18}.0^{11,16}.0^{31,48}.0^{33,46}.0^{35,44}.0^{37,42}]nonatetracontan-14-yl sulfate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | disodium (1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,31R,33R,34R,35S,37S,40S,42R,44S,46R,48S)-34-{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-40-[(2R,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-[2-(sulfooxy)ethyl]-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.0^{3,25}.0^{5,22}.0^{7,20}.0^{9,18}.0^{11,16}.0^{31,48}.0^{33,46}.0^{35,44}.0^{37,42}]nonatetracontan-14-yl sulfate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [Na+].[Na+].[H]OC([H])([H])[C@@]1([H])O[C@]([H])(O[C@]2([H])[C@]3([H])O[C@@]4([H])[C@@]([H])(O[C@]5([H])C([H])([H])[C@]6([H])O[C@]7([H])C([H])([H])[C@]8([H])O[C@]9([H])C([H])([H])[C@]%10([H])O[C@](C([H])([H])[H])(C([H])([H])C([H])([H])O[S]([O-])(=O)=O)[C@@]([H])(O[S]([O-])(=O)=O)C([H])([H])[C@@]%10([H])O[C@@]9([H])C([H])([H])[C@@]8([H])O[C@@]7([H])C([H])([H])C([H])([H])[C@]6(O[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]3([H])O[C@@]3([H])C([H])([H])[C@@]4([H])O[C@@]([H])(C(=C([H])[H])C([H])([H])[C@]4([H])O[C@]23C([H])([H])[H])[C@](O[H])(C(\[H])=C(/[H])C(=C([H])[H])C([H])([H])C([H])=C([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H90O25S2.2Na/c1-10-11-29(2)12-15-56(5,64)53-31(4)20-40-39(78-53)26-48-60(9,83-40)54(81-55-50(63)49(62)44(28-61)79-55)52-43(77-48)24-42-51(80-52)30(3)13-16-58(7)46(76-42)27-45-59(8,85-58)17-14-32-33(75-45)21-35-34(72-32)22-36-37(73-35)23-41-38(74-36)25-47(84-87(68,69)70)57(6,82-41)18-19-71-86(65,66)67;;/h10,12,15,30,32-55,61-64H,1-2,4,11,13-14,16-28H2,3,5-9H3,(H,65,66,67)(H,68,69,70);;/q;2*+1/p-2/b15-12+;;/t30-,32-,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,43+,44+,45-,46+,47-,48-,49-,50-,51+,52+,53-,54+,55+,56+,57+,58-,59+,60-;;/m0../s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YJNVTZVYUOSPSJ-QSFNIEKTSA-L | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
