Showing NP-Card for protoceratin II (NP0027436)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 19:35:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:53:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0027436 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | protoceratin II | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | protoceratin II is found in Protoceratium cf. reticulatum. protoceratin II was first documented in 2004 (Konishi, M., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0027436 (protoceratin II)
Mrv1652306192121353D
197207 0 0 0 0 999 V2000
9.6226 -3.7858 -8.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6603 -3.6319 -6.8428 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8989 -4.7485 -5.8618 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7373 -4.9299 -4.9028 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8357 -5.9056 -5.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5844 -4.0714 -3.7310 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4065 -3.0786 -3.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2616 -2.1576 -2.1547 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5938 -2.0631 -1.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0927 -0.8476 -2.7522 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0300 -2.3806 -1.1913 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9706 -1.1770 -0.3628 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7823 -1.1219 0.4305 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6753 0.2378 1.1167 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4495 0.2119 2.0230 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2524 1.4779 2.6746 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9661 1.4804 3.3182 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6077 2.8675 3.8341 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2565 2.7501 4.5399 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7856 4.0403 4.9155 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3622 4.1233 4.7570 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0307 4.8056 3.4392 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4835 4.7897 3.3184 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8652 5.2209 2.0192 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0975 4.6181 1.6252 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9813 4.2091 0.1615 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2966 3.5701 -0.2443 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2348 3.1303 -1.5977 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4306 2.4095 -1.9138 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3080 1.7297 -3.2665 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6374 1.0460 -3.5678 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5522 0.3927 -4.8230 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7370 -0.3378 -5.2031 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0252 -1.5039 -4.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4175 -0.9181 -6.6098 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3345 -2.0194 -6.6745 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9742 -1.6544 -6.0782 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0950 -2.7664 -6.1982 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5518 -2.5706 -5.7014 S 0 0 1 0 0 6 0 0 0 0 0 0
-1.8539 -2.0823 -6.8840 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6224 -1.6096 -4.5994 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1458 -3.9026 -5.2583 O 0 5 0 0 0 1 0 0 0 0 0 0
-8.9359 0.6622 -5.2657 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1508 -0.0333 -5.5078 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1731 0.5586 -6.6314 S 0 0 1 0 0 6 0 0 0 0 0 0
-12.3316 -0.3233 -6.5328 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4188 1.9310 -6.1975 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4231 0.4425 -7.8777 O 0 5 0 0 0 1 0 0 0 0 0 0
-9.0786 1.4538 -3.9507 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7550 2.0973 -3.5528 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8567 2.6986 -2.2466 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6399 3.3663 -1.8852 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7693 3.9675 -0.4786 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4371 4.5791 -0.0271 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5108 4.9632 1.3564 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2860 5.5655 1.8380 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5238 6.0006 3.3010 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6836 5.3684 4.4267 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1429 5.6075 4.4447 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8732 7.1164 4.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7079 5.1141 5.7374 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3110 4.7949 5.9705 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4376 6.0511 6.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3569 3.7722 7.1508 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9358 3.0049 7.4969 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1678 1.7016 6.6738 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3189 0.5179 7.6476 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4105 1.7863 5.7406 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7111 0.4728 5.2196 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9322 0.4426 4.4635 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1836 -0.9624 3.8499 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1150 -1.2756 2.9268 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9815 -1.8876 3.5411 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9368 -3.2690 3.1334 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8392 -3.4319 2.2084 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2383 -4.3190 1.0332 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0720 -4.6526 0.2758 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2282 -4.3987 -1.1298 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0529 -2.9803 -1.3097 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2286 -2.7864 -1.9790 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9107 -1.5195 -1.4679 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1790 -1.2879 -2.0593 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0181 -4.0828 -1.7831 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5813 -4.2218 -0.4593 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8921 -5.0958 -1.9272 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2325 -6.3848 -1.4156 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3516 -2.0380 1.8114 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0724 -1.4406 0.7249 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6606 -1.2531 3.0715 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7207 0.1456 2.8056 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5351 -0.9435 3.0563 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7017 -0.7646 4.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7000 -2.2096 2.3744 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8068 -2.2529 1.4680 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8090 -3.5802 0.7095 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9566 -3.6130 -0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7709 -4.6825 -0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2704 -2.9604 -2.2421 Na 0 3 0 0 0 15 0 0 0 0 0 0
9.5720 -8.9203 9.2872 Na 0 3 0 0 0 15 0 0 0 0 0 0
9.7609 -4.7547 -8.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4338 -2.9355 -8.8216 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5035 -2.6379 -6.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8290 -4.5625 -5.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0787 -5.6861 -6.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9083 -6.5603 -5.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9877 -6.0702 -4.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6971 -4.2757 -3.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2752 -2.8450 -3.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5332 -1.3309 -0.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9146 -3.0175 -0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3971 -1.7075 -2.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7345 -0.2906 -2.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1240 -2.3610 -1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9076 -1.2269 -0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5835 1.0355 0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5889 0.4826 1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5955 0.0407 1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2080 1.2362 2.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5553 3.5849 3.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3811 3.2579 4.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5730 2.3064 3.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0746 3.1176 4.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4843 4.2606 2.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4535 5.8134 3.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7650 3.7335 3.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2898 3.6879 2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1493 3.5081 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7417 5.0703 -0.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4487 2.6940 0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5744 1.6118 -1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4867 1.0031 -3.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0465 2.4519 -4.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8045 0.3033 -2.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4082 -1.1582 -3.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1166 -2.0691 -4.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7694 -2.1925 -4.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0940 -0.0981 -7.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3320 -1.3338 -7.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1889 -2.2995 -7.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7040 -2.9336 -6.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0741 -1.4317 -5.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5510 -0.7881 -6.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7279 1.3873 -6.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8489 2.2280 -4.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4543 0.8120 -3.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5398 2.8870 -4.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4750 4.1942 -2.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5649 4.7223 -0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0945 3.1975 0.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2627 5.4792 -0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1242 6.4834 1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4142 7.0906 3.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5784 5.8230 3.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0884 5.7450 5.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8832 4.2886 4.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3432 7.6513 5.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2451 7.5373 3.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8123 7.3607 4.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1789 6.6331 7.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6960 6.7120 5.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3795 5.8086 6.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6812 4.3162 8.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1630 3.0470 6.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8089 3.6638 7.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8484 2.7367 8.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2866 1.4670 6.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3795 -0.4355 7.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4535 0.4542 8.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2196 0.6239 8.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2584 2.1050 6.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7338 0.6613 5.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2202 -1.7411 4.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0438 -1.8601 4.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0390 -3.9256 2.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6685 -5.2543 1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0213 -3.8434 0.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2177 -4.7213 -1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9846 -2.6697 -3.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0460 -1.5643 -0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2732 -0.6486 -1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0405 -1.3143 -3.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8282 -4.2215 -2.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8420 -4.1326 0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5991 -5.1907 -2.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9998 -6.2271 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7119 -2.0130 1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7656 -1.8809 -0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1171 -1.4410 3.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1571 0.1809 1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6725 0.1923 4.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6829 -0.8152 3.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6875 -1.5702 4.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7417 -2.2170 2.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8590 -3.7103 0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8602 -4.4082 1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5876 -4.7924 -1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6253 -5.5163 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
17 70 1 0 0 0 0
31 30 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
29 30 1 0 0 0 0
17 16 1 0 0 0 0
70 71 1 0 0 0 0
71 91 1 0 0 0 0
15 16 1 0 0 0 0
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29 52 1 0 0 0 0
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73 89 1 0 0 0 0
15 14 1 0 0 0 0
91 93 1 0 0 0 0
93 94 1 0 0 0 0
13 14 1 0 0 0 0
13 94 1 0 0 0 0
73 74 1 0 0 0 0
29 28 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
27 28 1 0 0 0 0
27 54 1 0 0 0 0
13 12 1 0 0 0 0
94 95 1 0 0 0 0
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96 11 1 0 0 0 0
11 12 1 0 0 0 0
74 75 1 0 0 0 0
33 35 1 6 0 0 0
75 87 1 0 0 0 0
35 36 1 0 0 0 0
75 76 1 0 0 0 0
36 37 1 0 0 0 0
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37 38 1 0 0 0 0
27 26 1 0 0 0 0
96 97 2 3 0 0 0
54 55 1 0 0 0 0
11 8 1 0 0 0 0
55 56 1 0 0 0 0
8 7 1 0 0 0 0
25 26 1 0 0 0 0
7 6 2 0 0 0 0
89 90 1 0 0 0 0
6 4 1 0 0 0 0
73 72 1 0 0 0 0
4 5 2 0 0 0 0
56 25 1 0 0 0 0
4 3 1 0 0 0 0
77 76 1 0 0 0 0
3 2 1 0 0 0 0
25 24 1 0 0 0 0
2 1 2 3 0 0 0
78 77 1 0 0 0 0
43 44 1 0 0 0 0
56 57 1 0 0 0 0
44 45 1 0 0 0 0
24 23 1 0 0 0 0
45 46 2 0 0 0 0
81 82 1 0 0 0 0
45 47 2 0 0 0 0
57 58 1 0 0 0 0
45 48 1 6 0 0 0
58 59 1 0 0 0 0
23 59 1 0 0 0 0
38 39 1 0 0 0 0
33 43 1 0 0 0 0
39 40 2 0 0 0 0
39 41 2 0 0 0 0
83 85 1 0 0 0 0
39 42 1 1 0 0 0
78 85 1 0 0 0 0
23 22 1 0 0 0 0
43143 1 6 0 0 0
59 61 1 0 0 0 0
50146 1 6 0 0 0
61 62 1 0 0 0 0
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21 22 1 0 0 0 0
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78 79 1 0 0 0 0
56151 1 6 0 0 0
33 32 1 0 0 0 0
59 60 1 6 0 0 0
43 49 1 0 0 0 0
62 63 1 1 0 0 0
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66 67 1 0 0 0 0
31 32 1 0 0 0 0
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31 50 1 0 0 0 0
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62 21 1 0 0 0 0
8 9 1 0 0 0 0
71 72 1 0 0 0 0
21 20 1 0 0 0 0
8 10 1 6 0 0 0
20 19 1 0 0 0 0
11113 1 6 0 0 0
68 66 1 0 0 0 0
13114 1 6 0 0 0
66 65 1 0 0 0 0
15117 1 6 0 0 0
19 68 1 0 0 0 0
17118 1 6 0 0 0
79 80 1 0 0 0 0
19121 1 6 0 0 0
80 83 1 0 0 0 0
21122 1 6 0 0 0
80 81 1 0 0 0 0
23125 1 1 0 0 0
83 84 1 0 0 0 0
25126 1 1 0 0 0
19 18 1 0 0 0 0
27129 1 1 0 0 0
68 69 1 0 0 0 0
29130 1 1 0 0 0
69 70 1 0 0 0 0
31133 1 1 0 0 0
17 18 1 0 0 0 0
33 34 1 0 0 0 0
83182 1 6 0 0 0
85184 1 6 0 0 0
78177 1 6 0 0 0
80178 1 6 0 0 0
81179 1 0 0 0 0
81180 1 0 0 0 0
84183 1 0 0 0 0
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87186 1 6 0 0 0
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73173 1 1 0 0 0
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76176 1 0 0 0 0
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90189 1 0 0 0 0
82181 1 0 0 0 0
49144 1 0 0 0 0
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30131 1 0 0 0 0
30132 1 0 0 0 0
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26128 1 0 0 0 0
57152 1 0 0 0 0
57153 1 0 0 0 0
58154 1 0 0 0 0
58155 1 0 0 0 0
22123 1 0 0 0 0
22124 1 0 0 0 0
65164 1 0 0 0 0
65165 1 0 0 0 0
64162 1 0 0 0 0
64163 1 0 0 0 0
66166 1 6 0 0 0
18119 1 0 0 0 0
18120 1 0 0 0 0
71172 1 1 0 0 0
14115 1 0 0 0 0
14116 1 0 0 0 0
95194 1 0 0 0 0
95195 1 0 0 0 0
35137 1 0 0 0 0
35138 1 0 0 0 0
36139 1 0 0 0 0
36140 1 0 0 0 0
37141 1 0 0 0 0
37142 1 0 0 0 0
97196 1 0 0 0 0
97197 1 0 0 0 0
7108 1 0 0 0 0
6107 1 0 0 0 0
5105 1 0 0 0 0
5106 1 0 0 0 0
3103 1 0 0 0 0
3104 1 0 0 0 0
2102 1 0 0 0 0
1100 1 0 0 0 0
1101 1 0 0 0 0
60156 1 0 0 0 0
60157 1 0 0 0 0
60158 1 0 0 0 0
63159 1 0 0 0 0
63160 1 0 0 0 0
63161 1 0 0 0 0
67167 1 0 0 0 0
67168 1 0 0 0 0
67169 1 0 0 0 0
92190 1 0 0 0 0
92191 1 0 0 0 0
92192 1 0 0 0 0
9109 1 0 0 0 0
9110 1 0 0 0 0
9111 1 0 0 0 0
10112 1 0 0 0 0
34134 1 0 0 0 0
34135 1 0 0 0 0
34136 1 0 0 0 0
M CHG 4 42 -1 48 -1 98 1 99 1
M END
3D MOL for NP0027436 (protoceratin II)
RDKit 3D
197207 0 0 0 0 0 0 0 0999 V2000
9.6226 -3.7858 -8.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6603 -3.6319 -6.8428 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8989 -4.7485 -5.8618 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4535 0.4542 8.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2196 0.6239 8.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2584 2.1050 6.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 4 1 0
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3 2 1 0
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2 1 2 3
78 77 1 0
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44 45 1 0
24 23 1 0
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81 82 1 0
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57 58 1 0
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58 59 1 0
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83 85 1 0
39 42 1 1
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33 32 1 0
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31 32 1 0
68170 1 1
31 50 1 0
70171 1 1
65 64 1 0
91 92 1 1
64 62 1 0
94193 1 1
62 21 1 0
8 9 1 0
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21 20 1 0
8 10 1 6
20 19 1 0
11113 1 6
68 66 1 0
13114 1 6
66 65 1 0
15117 1 6
19 68 1 0
17118 1 6
79 80 1 0
19121 1 6
80 83 1 0
21122 1 6
80 81 1 0
23125 1 1
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25126 1 1
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27129 1 1
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31133 1 1
17 18 1 0
33 34 1 0
83182 1 6
85184 1 6
78177 1 6
80178 1 6
81179 1 0
81180 1 0
84183 1 0
86185 1 0
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73173 1 1
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90189 1 0
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49145 1 0
30131 1 0
30132 1 0
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26127 1 0
26128 1 0
57152 1 0
57153 1 0
58154 1 0
58155 1 0
22123 1 0
22124 1 0
65164 1 0
65165 1 0
64162 1 0
64163 1 0
66166 1 6
18119 1 0
18120 1 0
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14115 1 0
14116 1 0
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35137 1 0
35138 1 0
36139 1 0
36140 1 0
37141 1 0
37142 1 0
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9110 1 0
9111 1 0
10112 1 0
34134 1 0
34135 1 0
34136 1 0
M CHG 4 42 -1 48 -1 98 1 99 1
M END
3D SDF for NP0027436 (protoceratin II)
Mrv1652306192121353D
197207 0 0 0 0 999 V2000
9.6226 -3.7858 -8.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.6753 0.2378 1.1167 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4495 0.2119 2.0230 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2524 1.4779 2.6746 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9661 1.4804 3.3182 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6077 2.8675 3.8341 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2565 2.7501 4.5399 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7856 4.0403 4.9155 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3622 4.1233 4.7570 C 0 0 2 0 0 0 0 0 0 0 0 0
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-8.9359 0.6622 -5.2657 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1508 -0.0333 -5.5078 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1731 0.5586 -6.6314 S 0 0 1 0 0 6 0 0 0 0 0 0
-12.3316 -0.3233 -6.5328 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4188 1.9310 -6.1975 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4231 0.4425 -7.8777 O 0 5 0 0 0 1 0 0 0 0 0 0
-9.0786 1.4538 -3.9507 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7550 2.0973 -3.5528 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8567 2.6986 -2.2466 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6399 3.3663 -1.8852 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7693 3.9675 -0.4786 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4371 4.5791 -0.0271 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5108 4.9632 1.3564 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2860 5.5655 1.8380 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5238 6.0006 3.3010 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6836 5.3684 4.4267 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1429 5.6075 4.4447 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8732 7.1164 4.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7079 5.1141 5.7374 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3110 4.7949 5.9705 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4376 6.0511 6.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3569 3.7722 7.1508 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9358 3.0049 7.4969 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1678 1.7016 6.6738 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3189 0.5179 7.6476 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4105 1.7863 5.7406 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7111 0.4728 5.2196 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9322 0.4426 4.4635 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1836 -0.9624 3.8499 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1150 -1.2756 2.9268 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9815 -1.8876 3.5411 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9368 -3.2690 3.1334 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8392 -3.4319 2.2084 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2383 -4.3190 1.0332 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0720 -4.6526 0.2758 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2282 -4.3987 -1.1298 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0529 -2.9803 -1.3097 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2286 -2.7864 -1.9790 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9107 -1.5195 -1.4679 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1790 -1.2879 -2.0593 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0181 -4.0828 -1.7831 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5813 -4.2218 -0.4593 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8921 -5.0958 -1.9272 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2325 -6.3848 -1.4156 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3516 -2.0380 1.8114 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0724 -1.4406 0.7249 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6606 -1.2531 3.0715 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7207 0.1456 2.8056 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5351 -0.9435 3.0563 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7017 -0.7646 4.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7000 -2.2096 2.3744 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8068 -2.2529 1.4680 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8090 -3.5802 0.7095 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9566 -3.6130 -0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7709 -4.6825 -0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2704 -2.9604 -2.2421 Na 0 3 0 0 0 15 0 0 0 0 0 0
9.5720 -8.9203 9.2872 Na 0 3 0 0 0 15 0 0 0 0 0 0
9.7609 -4.7547 -8.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4338 -2.9355 -8.8216 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5035 -2.6379 -6.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8290 -4.5625 -5.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0787 -5.6861 -6.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9083 -6.5603 -5.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9877 -6.0702 -4.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6971 -4.2757 -3.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2752 -2.8450 -3.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5332 -1.3309 -0.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9146 -3.0175 -0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3971 -1.7075 -2.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7345 -0.2906 -2.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1240 -2.3610 -1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9076 -1.2269 -0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5835 1.0355 0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5889 0.4826 1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5955 0.0407 1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2080 1.2362 2.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5553 3.5849 3.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3811 3.2579 4.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5730 2.3064 3.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0746 3.1176 4.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4843 4.2606 2.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4535 5.8134 3.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7650 3.7335 3.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2898 3.6879 2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1493 3.5081 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7417 5.0703 -0.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4487 2.6940 0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5744 1.6118 -1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4867 1.0031 -3.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0465 2.4519 -4.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8045 0.3033 -2.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4082 -1.1582 -3.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1166 -2.0691 -4.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7694 -2.1925 -4.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0940 -0.0981 -7.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3320 -1.3338 -7.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1889 -2.2995 -7.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7040 -2.9336 -6.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0741 -1.4317 -5.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5510 -0.7881 -6.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7279 1.3873 -6.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8489 2.2280 -4.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4543 0.8120 -3.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5398 2.8870 -4.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4750 4.1942 -2.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5649 4.7223 -0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0945 3.1975 0.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2627 5.4792 -0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1242 6.4834 1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4142 7.0906 3.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5784 5.8230 3.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0884 5.7450 5.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8832 4.2886 4.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3432 7.6513 5.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2451 7.5373 3.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8123 7.3607 4.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1789 6.6331 7.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6960 6.7120 5.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3795 5.8086 6.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6812 4.3162 8.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1630 3.0470 6.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8089 3.6638 7.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8484 2.7367 8.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2866 1.4670 6.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3795 -0.4355 7.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4535 0.4542 8.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2196 0.6239 8.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2584 2.1050 6.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7338 0.6613 5.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2202 -1.7411 4.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0438 -1.8601 4.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0390 -3.9256 2.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6685 -5.2543 1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0213 -3.8434 0.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2177 -4.7213 -1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9846 -2.6697 -3.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0460 -1.5643 -0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2732 -0.6486 -1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0405 -1.3143 -3.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8282 -4.2215 -2.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8420 -4.1326 0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5991 -5.1907 -2.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9998 -6.2271 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7119 -2.0130 1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7656 -1.8809 -0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1171 -1.4410 3.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1571 0.1809 1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6725 0.1923 4.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6829 -0.8152 3.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6875 -1.5702 4.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7417 -2.2170 2.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8590 -3.7103 0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8602 -4.4082 1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5876 -4.7924 -1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6253 -5.5163 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
17 70 1 0 0 0 0
31 30 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
29 30 1 0 0 0 0
17 16 1 0 0 0 0
70 71 1 0 0 0 0
71 91 1 0 0 0 0
15 16 1 0 0 0 0
15 91 1 0 0 0 0
29 52 1 0 0 0 0
85 86 1 0 0 0 0
87 89 1 0 0 0 0
73 89 1 0 0 0 0
15 14 1 0 0 0 0
91 93 1 0 0 0 0
93 94 1 0 0 0 0
13 14 1 0 0 0 0
13 94 1 0 0 0 0
73 74 1 0 0 0 0
29 28 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
27 28 1 0 0 0 0
27 54 1 0 0 0 0
13 12 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 11 1 0 0 0 0
11 12 1 0 0 0 0
74 75 1 0 0 0 0
33 35 1 6 0 0 0
75 87 1 0 0 0 0
35 36 1 0 0 0 0
75 76 1 0 0 0 0
36 37 1 0 0 0 0
87 88 1 0 0 0 0
37 38 1 0 0 0 0
27 26 1 0 0 0 0
96 97 2 3 0 0 0
54 55 1 0 0 0 0
11 8 1 0 0 0 0
55 56 1 0 0 0 0
8 7 1 0 0 0 0
25 26 1 0 0 0 0
7 6 2 0 0 0 0
89 90 1 0 0 0 0
6 4 1 0 0 0 0
73 72 1 0 0 0 0
4 5 2 0 0 0 0
56 25 1 0 0 0 0
4 3 1 0 0 0 0
77 76 1 0 0 0 0
3 2 1 0 0 0 0
25 24 1 0 0 0 0
2 1 2 3 0 0 0
78 77 1 0 0 0 0
43 44 1 0 0 0 0
56 57 1 0 0 0 0
44 45 1 0 0 0 0
24 23 1 0 0 0 0
45 46 2 0 0 0 0
81 82 1 0 0 0 0
45 47 2 0 0 0 0
57 58 1 0 0 0 0
45 48 1 6 0 0 0
58 59 1 0 0 0 0
23 59 1 0 0 0 0
38 39 1 0 0 0 0
33 43 1 0 0 0 0
39 40 2 0 0 0 0
39 41 2 0 0 0 0
83 85 1 0 0 0 0
39 42 1 1 0 0 0
78 85 1 0 0 0 0
23 22 1 0 0 0 0
43143 1 6 0 0 0
59 61 1 0 0 0 0
50146 1 6 0 0 0
61 62 1 0 0 0 0
52147 1 6 0 0 0
21 22 1 0 0 0 0
54150 1 6 0 0 0
78 79 1 0 0 0 0
56151 1 6 0 0 0
33 32 1 0 0 0 0
59 60 1 6 0 0 0
43 49 1 0 0 0 0
62 63 1 1 0 0 0
49 50 1 0 0 0 0
66 67 1 0 0 0 0
31 32 1 0 0 0 0
68170 1 1 0 0 0
31 50 1 0 0 0 0
70171 1 1 0 0 0
65 64 1 0 0 0 0
91 92 1 1 0 0 0
64 62 1 0 0 0 0
94193 1 1 0 0 0
62 21 1 0 0 0 0
8 9 1 0 0 0 0
71 72 1 0 0 0 0
21 20 1 0 0 0 0
8 10 1 6 0 0 0
20 19 1 0 0 0 0
11113 1 6 0 0 0
68 66 1 0 0 0 0
13114 1 6 0 0 0
66 65 1 0 0 0 0
15117 1 6 0 0 0
19 68 1 0 0 0 0
17118 1 6 0 0 0
79 80 1 0 0 0 0
19121 1 6 0 0 0
80 83 1 0 0 0 0
21122 1 6 0 0 0
80 81 1 0 0 0 0
23125 1 1 0 0 0
83 84 1 0 0 0 0
25126 1 1 0 0 0
19 18 1 0 0 0 0
27129 1 1 0 0 0
68 69 1 0 0 0 0
29130 1 1 0 0 0
69 70 1 0 0 0 0
31133 1 1 0 0 0
17 18 1 0 0 0 0
33 34 1 0 0 0 0
83182 1 6 0 0 0
85184 1 6 0 0 0
78177 1 6 0 0 0
80178 1 6 0 0 0
81179 1 0 0 0 0
81180 1 0 0 0 0
84183 1 0 0 0 0
86185 1 0 0 0 0
87186 1 6 0 0 0
89188 1 1 0 0 0
73173 1 1 0 0 0
75174 1 1 0 0 0
76175 1 0 0 0 0
76176 1 0 0 0 0
88187 1 0 0 0 0
90189 1 0 0 0 0
82181 1 0 0 0 0
49144 1 0 0 0 0
49145 1 0 0 0 0
30131 1 0 0 0 0
30132 1 0 0 0 0
53148 1 0 0 0 0
53149 1 0 0 0 0
26127 1 0 0 0 0
26128 1 0 0 0 0
57152 1 0 0 0 0
57153 1 0 0 0 0
58154 1 0 0 0 0
58155 1 0 0 0 0
22123 1 0 0 0 0
22124 1 0 0 0 0
65164 1 0 0 0 0
65165 1 0 0 0 0
64162 1 0 0 0 0
64163 1 0 0 0 0
66166 1 6 0 0 0
18119 1 0 0 0 0
18120 1 0 0 0 0
71172 1 1 0 0 0
14115 1 0 0 0 0
14116 1 0 0 0 0
95194 1 0 0 0 0
95195 1 0 0 0 0
35137 1 0 0 0 0
35138 1 0 0 0 0
36139 1 0 0 0 0
36140 1 0 0 0 0
37141 1 0 0 0 0
37142 1 0 0 0 0
97196 1 0 0 0 0
97197 1 0 0 0 0
7108 1 0 0 0 0
6107 1 0 0 0 0
5105 1 0 0 0 0
5106 1 0 0 0 0
3103 1 0 0 0 0
3104 1 0 0 0 0
2102 1 0 0 0 0
1100 1 0 0 0 0
1101 1 0 0 0 0
60156 1 0 0 0 0
60157 1 0 0 0 0
60158 1 0 0 0 0
63159 1 0 0 0 0
63160 1 0 0 0 0
63161 1 0 0 0 0
67167 1 0 0 0 0
67168 1 0 0 0 0
67169 1 0 0 0 0
92190 1 0 0 0 0
92191 1 0 0 0 0
92192 1 0 0 0 0
9109 1 0 0 0 0
9110 1 0 0 0 0
9111 1 0 0 0 0
10112 1 0 0 0 0
34134 1 0 0 0 0
34135 1 0 0 0 0
34136 1 0 0 0 0
M CHG 4 42 -1 48 -1 98 1 99 1
M END
> <DATABASE_ID>
NP0027436
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[Na+].[Na+].[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@]3([H])[C@]4([H])O[C@@]5([H])[C@@]([H])(O[C@]6([H])C([H])([H])[C@]7([H])O[C@]8([H])C([H])([H])[C@]9([H])O[C@]%10([H])C([H])([H])[C@]%11([H])O[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])O[S]([O-])(=O)=O)[C@@]([H])(O[S]([O-])(=O)=O)C([H])([H])[C@@]%11([H])O[C@@]%10([H])C([H])([H])[C@@]9([H])O[C@@]8([H])C([H])([H])C([H])([H])[C@]7(O[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]4([H])O[C@@]4([H])C([H])([H])[C@@]5([H])O[C@]([H])(C(=C([H])[H])C([H])([H])[C@]5([H])O[C@]34C([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@@]2([H])O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C66H100O29S2.2Na/c1-10-12-31(2)13-17-62(5,72)58-33(4)21-42-41(87-58)27-51-66(9,93-42)59(91-61-55(71)53(69)47(89-61)30-79-60-54(70)52(68)46(29-67)88-60)57-45(86-51)25-44-56(90-57)32(3)14-18-64(7)49(85-44)28-48-65(8,95-64)19-15-34-35(84-48)22-37-36(81-34)23-38-39(82-37)24-43-40(83-38)26-50(94-97(76,77)78)63(6,92-43)16-11-20-80-96(73,74)75;;/h10,13,17,32,34-61,67-72H,1-2,4,11-12,14-16,18-30H2,3,5-9H3,(H,73,74,75)(H,76,77,78);;/q;2*+1/p-2/b17-13+;;/t32-,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+,61-,62+,63+,64-,65+,66-;;/m0../s1
> <INCHI_KEY>
GHSGVMFYCLAWTL-HHGVDZDQSA-L
> <FORMULA>
C66H98Na2O29S2
> <MOLECULAR_WEIGHT>
1465.58
> <EXACT_MASS>
1464.54305804
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_ATOM_COUNT>
197
> <JCHEM_AVERAGE_POLARIZABILITY>
148.80250427807596
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <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,40R,42R,44S,46R,48S)-34-{[(2S,3S,4R,5R)-5-({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-40-[(2R,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-[3-(sulfooxy)propyl]-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>
1.90
> <JCHEM_LOGP>
-2.133512216713134
> <ALOGPS_LOGS>
-3.63
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
-1.5903071316411053
> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.26579651860592
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981143337099244
> <JCHEM_POLAR_SURFACE_AREA>
392.6900000000001
> <JCHEM_REFRACTIVITY>
330.8973999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.46e-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,40R,42R,44S,46R,48S)-34-{[(2S,3S,4R,5R)-5-({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-40-[(2R,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-[3-(sulfooxy)propyl]-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 NP0027436 (protoceratin II)
RDKit 3D
197207 0 0 0 0 0 0 0 0999 V2000
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M CHG 4 42 -1 48 -1 98 1 99 1
M END
PDB for NP0027436 (protoceratin II)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 9.623 -3.786 -8.173 0.00 0.00 C+0 HETATM 2 C UNK 0 9.660 -3.632 -6.843 0.00 0.00 C+0 HETATM 3 C UNK 0 9.899 -4.749 -5.862 0.00 0.00 C+0 HETATM 4 C UNK 0 8.737 -4.930 -4.903 0.00 0.00 C+0 HETATM 5 C UNK 0 7.836 -5.906 -5.118 0.00 0.00 C+0 HETATM 6 C UNK 0 8.584 -4.071 -3.731 0.00 0.00 C+0 HETATM 7 C UNK 0 9.406 -3.079 -3.349 0.00 0.00 C+0 HETATM 8 C UNK 0 9.262 -2.158 -2.155 0.00 0.00 C+0 HETATM 9 C UNK 0 10.594 -2.063 -1.389 0.00 0.00 C+0 HETATM 10 O UNK 0 9.093 -0.848 -2.752 0.00 0.00 O+0 HETATM 11 C UNK 0 8.030 -2.381 -1.191 0.00 0.00 C+0 HETATM 12 O UNK 0 7.971 -1.177 -0.363 0.00 0.00 O+0 HETATM 13 C UNK 0 6.782 -1.122 0.431 0.00 0.00 C+0 HETATM 14 C UNK 0 6.675 0.238 1.117 0.00 0.00 C+0 HETATM 15 C UNK 0 5.449 0.212 2.023 0.00 0.00 C+0 HETATM 16 O UNK 0 5.252 1.478 2.675 0.00 0.00 O+0 HETATM 17 C UNK 0 3.966 1.480 3.318 0.00 0.00 C+0 HETATM 18 C UNK 0 3.608 2.868 3.834 0.00 0.00 C+0 HETATM 19 C UNK 0 2.256 2.750 4.540 0.00 0.00 C+0 HETATM 20 O UNK 0 1.786 4.040 4.915 0.00 0.00 O+0 HETATM 21 C UNK 0 0.362 4.123 4.757 0.00 0.00 C+0 HETATM 22 C UNK 0 0.031 4.806 3.439 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.484 4.790 3.318 0.00 0.00 C+0 HETATM 24 O UNK 0 -1.865 5.221 2.019 0.00 0.00 O+0 HETATM 25 C UNK 0 -3.098 4.618 1.625 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.981 4.209 0.162 0.00 0.00 C+0 HETATM 27 C UNK 0 -4.297 3.570 -0.244 0.00 0.00 C+0 HETATM 28 O UNK 0 -4.235 3.130 -1.598 0.00 0.00 O+0 HETATM 29 C UNK 0 -5.431 2.410 -1.914 0.00 0.00 C+0 HETATM 30 C UNK 0 -5.308 1.730 -3.267 0.00 0.00 C+0 HETATM 31 C UNK 0 -6.637 1.046 -3.568 0.00 0.00 C+0 HETATM 32 O UNK 0 -6.552 0.393 -4.823 0.00 0.00 O+0 HETATM 33 C UNK 0 -7.737 -0.338 -5.203 0.00 0.00 C+0 HETATM 34 C UNK 0 -8.025 -1.504 -4.232 0.00 0.00 C+0 HETATM 35 C UNK 0 -7.418 -0.918 -6.610 0.00 0.00 C+0 HETATM 36 C UNK 0 -6.335 -2.019 -6.675 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.974 -1.654 -6.078 0.00 0.00 C+0 HETATM 38 O UNK 0 -4.095 -2.766 -6.198 0.00 0.00 O+0 HETATM 39 S UNK 0 -2.552 -2.571 -5.701 0.00 0.00 S+0 HETATM 40 O UNK 0 -1.854 -2.082 -6.884 0.00 0.00 O+0 HETATM 41 O UNK 0 -2.622 -1.610 -4.599 0.00 0.00 O+0 HETATM 42 O UNK 0 -2.146 -3.903 -5.258 0.00 0.00 O-1 HETATM 43 C UNK 0 -8.936 0.662 -5.266 0.00 0.00 C+0 HETATM 44 O UNK 0 -10.151 -0.033 -5.508 0.00 0.00 O+0 HETATM 45 S UNK 0 -11.173 0.559 -6.631 0.00 0.00 S+0 HETATM 46 O UNK 0 -12.332 -0.323 -6.533 0.00 0.00 O+0 HETATM 47 O UNK 0 -11.419 1.931 -6.197 0.00 0.00 O+0 HETATM 48 O UNK 0 -10.423 0.443 -7.878 0.00 0.00 O-1 HETATM 49 C UNK 0 -9.079 1.454 -3.951 0.00 0.00 C+0 HETATM 50 C UNK 0 -7.755 2.097 -3.553 0.00 0.00 C+0 HETATM 51 O UNK 0 -7.857 2.699 -2.247 0.00 0.00 O+0 HETATM 52 C UNK 0 -6.640 3.366 -1.885 0.00 0.00 C+0 HETATM 53 C UNK 0 -6.769 3.967 -0.479 0.00 0.00 C+0 HETATM 54 C UNK 0 -5.437 4.579 -0.027 0.00 0.00 C+0 HETATM 55 O UNK 0 -5.511 4.963 1.356 0.00 0.00 O+0 HETATM 56 C UNK 0 -4.286 5.566 1.838 0.00 0.00 C+0 HETATM 57 C UNK 0 -4.524 6.001 3.301 0.00 0.00 C+0 HETATM 58 C UNK 0 -3.684 5.368 4.427 0.00 0.00 C+0 HETATM 59 C UNK 0 -2.143 5.607 4.445 0.00 0.00 C+0 HETATM 60 C UNK 0 -1.873 7.116 4.336 0.00 0.00 C+0 HETATM 61 O UNK 0 -1.708 5.114 5.737 0.00 0.00 O+0 HETATM 62 C UNK 0 -0.311 4.795 5.971 0.00 0.00 C+0 HETATM 63 C UNK 0 0.438 6.051 6.444 0.00 0.00 C+0 HETATM 64 C UNK 0 -0.357 3.772 7.151 0.00 0.00 C+0 HETATM 65 C UNK 0 0.936 3.005 7.497 0.00 0.00 C+0 HETATM 66 C UNK 0 1.168 1.702 6.674 0.00 0.00 C+0 HETATM 67 C UNK 0 1.319 0.518 7.648 0.00 0.00 C+0 HETATM 68 C UNK 0 2.410 1.786 5.741 0.00 0.00 C+0 HETATM 69 O UNK 0 2.711 0.473 5.220 0.00 0.00 O+0 HETATM 70 C UNK 0 3.932 0.443 4.463 0.00 0.00 C+0 HETATM 71 C UNK 0 4.184 -0.962 3.850 0.00 0.00 C+0 HETATM 72 O UNK 0 3.115 -1.276 2.927 0.00 0.00 O+0 HETATM 73 C UNK 0 1.982 -1.888 3.541 0.00 0.00 C+0 HETATM 74 O UNK 0 1.937 -3.269 3.133 0.00 0.00 O+0 HETATM 75 C UNK 0 0.839 -3.432 2.208 0.00 0.00 C+0 HETATM 76 C UNK 0 1.238 -4.319 1.033 0.00 0.00 C+0 HETATM 77 O UNK 0 0.072 -4.653 0.276 0.00 0.00 O+0 HETATM 78 C UNK 0 0.228 -4.399 -1.130 0.00 0.00 C+0 HETATM 79 O UNK 0 0.053 -2.980 -1.310 0.00 0.00 O+0 HETATM 80 C UNK 0 -1.229 -2.786 -1.979 0.00 0.00 C+0 HETATM 81 C UNK 0 -1.911 -1.520 -1.468 0.00 0.00 C+0 HETATM 82 O UNK 0 -3.179 -1.288 -2.059 0.00 0.00 O+0 HETATM 83 C UNK 0 -2.018 -4.083 -1.783 0.00 0.00 C+0 HETATM 84 O UNK 0 -2.581 -4.222 -0.459 0.00 0.00 O+0 HETATM 85 C UNK 0 -0.892 -5.096 -1.927 0.00 0.00 C+0 HETATM 86 O UNK 0 -1.232 -6.385 -1.416 0.00 0.00 O+0 HETATM 87 C UNK 0 0.352 -2.038 1.811 0.00 0.00 C+0 HETATM 88 O UNK 0 1.072 -1.441 0.725 0.00 0.00 O+0 HETATM 89 C UNK 0 0.661 -1.253 3.071 0.00 0.00 C+0 HETATM 90 O UNK 0 0.721 0.146 2.806 0.00 0.00 O+0 HETATM 91 C UNK 0 5.535 -0.944 3.056 0.00 0.00 C+0 HETATM 92 C UNK 0 6.702 -0.765 4.058 0.00 0.00 C+0 HETATM 93 O UNK 0 5.700 -2.210 2.374 0.00 0.00 O+0 HETATM 94 C UNK 0 6.807 -2.253 1.468 0.00 0.00 C+0 HETATM 95 C UNK 0 6.809 -3.580 0.710 0.00 0.00 C+0 HETATM 96 C UNK 0 7.957 -3.613 -0.284 0.00 0.00 C+0 HETATM 97 C UNK 0 8.771 -4.683 -0.307 0.00 0.00 C+0 HETATM 98 Na UNK 0 6.270 -2.960 -2.242 0.00 0.00 Na+1 HETATM 99 Na UNK 0 9.572 -8.920 9.287 0.00 0.00 Na+1 HETATM 100 H UNK 0 9.761 -4.755 -8.642 0.00 0.00 H+0 HETATM 101 H UNK 0 9.434 -2.936 -8.822 0.00 0.00 H+0 HETATM 102 H UNK 0 9.504 -2.638 -6.427 0.00 0.00 H+0 HETATM 103 H UNK 0 10.829 -4.563 -5.312 0.00 0.00 H+0 HETATM 104 H UNK 0 10.079 -5.686 -6.406 0.00 0.00 H+0 HETATM 105 H UNK 0 7.908 -6.560 -5.981 0.00 0.00 H+0 HETATM 106 H UNK 0 6.988 -6.070 -4.460 0.00 0.00 H+0 HETATM 107 H UNK 0 7.697 -4.276 -3.134 0.00 0.00 H+0 HETATM 108 H UNK 0 10.275 -2.845 -3.960 0.00 0.00 H+0 HETATM 109 H UNK 0 10.533 -1.331 -0.576 0.00 0.00 H+0 HETATM 110 H UNK 0 10.915 -3.018 -0.966 0.00 0.00 H+0 HETATM 111 H UNK 0 11.397 -1.708 -2.047 0.00 0.00 H+0 HETATM 112 H UNK 0 8.735 -0.291 -2.032 0.00 0.00 H+0 HETATM 113 H UNK 0 7.124 -2.361 -1.814 0.00 0.00 H+0 HETATM 114 H UNK 0 5.908 -1.227 -0.227 0.00 0.00 H+0 HETATM 115 H UNK 0 6.583 1.036 0.369 0.00 0.00 H+0 HETATM 116 H UNK 0 7.589 0.483 1.671 0.00 0.00 H+0 HETATM 117 H UNK 0 4.596 0.041 1.351 0.00 0.00 H+0 HETATM 118 H UNK 0 3.208 1.236 2.562 0.00 0.00 H+0 HETATM 119 H UNK 0 3.555 3.585 3.006 0.00 0.00 H+0 HETATM 120 H UNK 0 4.381 3.258 4.507 0.00 0.00 H+0 HETATM 121 H UNK 0 1.573 2.306 3.805 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.075 3.118 4.688 0.00 0.00 H+0 HETATM 123 H UNK 0 0.484 4.261 2.601 0.00 0.00 H+0 HETATM 124 H UNK 0 0.454 5.813 3.374 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.765 3.733 3.443 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.290 3.688 2.178 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.149 3.508 0.020 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.742 5.070 -0.476 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.449 2.694 0.403 0.00 0.00 H+0 HETATM 130 H UNK 0 -5.574 1.612 -1.170 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.487 1.003 -3.264 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.046 2.452 -4.051 0.00 0.00 H+0 HETATM 133 H UNK 0 -6.805 0.303 -2.778 0.00 0.00 H+0 HETATM 134 H UNK 0 -8.408 -1.158 -3.268 0.00 0.00 H+0 HETATM 135 H UNK 0 -7.117 -2.069 -4.002 0.00 0.00 H+0 HETATM 136 H UNK 0 -8.769 -2.192 -4.647 0.00 0.00 H+0 HETATM 137 H UNK 0 -7.094 -0.098 -7.265 0.00 0.00 H+0 HETATM 138 H UNK 0 -8.332 -1.334 -7.050 0.00 0.00 H+0 HETATM 139 H UNK 0 -6.189 -2.300 -7.726 0.00 0.00 H+0 HETATM 140 H UNK 0 -6.704 -2.934 -6.194 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.074 -1.432 -5.014 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.551 -0.788 -6.598 0.00 0.00 H+0 HETATM 143 H UNK 0 -8.728 1.387 -6.065 0.00 0.00 H+0 HETATM 144 H UNK 0 -9.849 2.228 -4.052 0.00 0.00 H+0 HETATM 145 H UNK 0 -9.454 0.812 -3.144 0.00 0.00 H+0 HETATM 146 H UNK 0 -7.540 2.887 -4.286 0.00 0.00 H+0 HETATM 147 H UNK 0 -6.475 4.194 -2.588 0.00 0.00 H+0 HETATM 148 H UNK 0 -7.565 4.722 -0.455 0.00 0.00 H+0 HETATM 149 H UNK 0 -7.095 3.197 0.234 0.00 0.00 H+0 HETATM 150 H UNK 0 -5.263 5.479 -0.633 0.00 0.00 H+0 HETATM 151 H UNK 0 -4.124 6.483 1.256 0.00 0.00 H+0 HETATM 152 H UNK 0 -4.414 7.091 3.355 0.00 0.00 H+0 HETATM 153 H UNK 0 -5.578 5.823 3.554 0.00 0.00 H+0 HETATM 154 H UNK 0 -4.088 5.745 5.378 0.00 0.00 H+0 HETATM 155 H UNK 0 -3.883 4.289 4.463 0.00 0.00 H+0 HETATM 156 H UNK 0 -2.343 7.651 5.169 0.00 0.00 H+0 HETATM 157 H UNK 0 -2.245 7.537 3.397 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.812 7.361 4.377 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.179 6.633 7.138 0.00 0.00 H+0 HETATM 160 H UNK 0 0.696 6.712 5.614 0.00 0.00 H+0 HETATM 161 H UNK 0 1.379 5.809 6.945 0.00 0.00 H+0 HETATM 162 H UNK 0 -0.681 4.316 8.050 0.00 0.00 H+0 HETATM 163 H UNK 0 -1.163 3.047 6.971 0.00 0.00 H+0 HETATM 164 H UNK 0 1.809 3.664 7.450 0.00 0.00 H+0 HETATM 165 H UNK 0 0.848 2.737 8.559 0.00 0.00 H+0 HETATM 166 H UNK 0 0.287 1.467 6.065 0.00 0.00 H+0 HETATM 167 H UNK 0 1.379 -0.436 7.113 0.00 0.00 H+0 HETATM 168 H UNK 0 0.454 0.454 8.317 0.00 0.00 H+0 HETATM 169 H UNK 0 2.220 0.624 8.262 0.00 0.00 H+0 HETATM 170 H UNK 0 3.258 2.105 6.363 0.00 0.00 H+0 HETATM 171 H UNK 0 4.734 0.661 5.177 0.00 0.00 H+0 HETATM 172 H UNK 0 4.220 -1.741 4.622 0.00 0.00 H+0 HETATM 173 H UNK 0 2.044 -1.860 4.634 0.00 0.00 H+0 HETATM 174 H UNK 0 0.039 -3.926 2.775 0.00 0.00 H+0 HETATM 175 H UNK 0 1.669 -5.254 1.409 0.00 0.00 H+0 HETATM 176 H UNK 0 2.021 -3.843 0.430 0.00 0.00 H+0 HETATM 177 H UNK 0 1.218 -4.721 -1.473 0.00 0.00 H+0 HETATM 178 H UNK 0 -0.985 -2.670 -3.039 0.00 0.00 H+0 HETATM 179 H UNK 0 -2.046 -1.564 -0.383 0.00 0.00 H+0 HETATM 180 H UNK 0 -1.273 -0.649 -1.657 0.00 0.00 H+0 HETATM 181 H UNK 0 -3.041 -1.314 -3.044 0.00 0.00 H+0 HETATM 182 H UNK 0 -2.828 -4.221 -2.503 0.00 0.00 H+0 HETATM 183 H UNK 0 -1.842 -4.133 0.173 0.00 0.00 H+0 HETATM 184 H UNK 0 -0.599 -5.191 -2.979 0.00 0.00 H+0 HETATM 185 H UNK 0 -2.000 -6.227 -0.830 0.00 0.00 H+0 HETATM 186 H UNK 0 -0.712 -2.013 1.558 0.00 0.00 H+0 HETATM 187 H UNK 0 0.766 -1.881 -0.099 0.00 0.00 H+0 HETATM 188 H UNK 0 -0.117 -1.441 3.821 0.00 0.00 H+0 HETATM 189 H UNK 0 1.157 0.181 1.925 0.00 0.00 H+0 HETATM 190 H UNK 0 6.673 0.192 4.585 0.00 0.00 H+0 HETATM 191 H UNK 0 7.683 -0.815 3.579 0.00 0.00 H+0 HETATM 192 H UNK 0 6.688 -1.570 4.801 0.00 0.00 H+0 HETATM 193 H UNK 0 7.742 -2.217 2.040 0.00 0.00 H+0 HETATM 194 H UNK 0 5.859 -3.710 0.175 0.00 0.00 H+0 HETATM 195 H UNK 0 6.860 -4.408 1.428 0.00 0.00 H+0 HETATM 196 H UNK 0 9.588 -4.792 -1.011 0.00 0.00 H+0 HETATM 197 H UNK 0 8.625 -5.516 0.375 0.00 0.00 H+0 CONECT 1 2 100 101 CONECT 2 3 1 102 CONECT 3 4 2 103 104 CONECT 4 6 5 3 CONECT 5 4 105 106 CONECT 6 7 4 107 CONECT 7 8 6 108 CONECT 8 11 7 9 10 CONECT 9 8 109 110 111 CONECT 10 8 112 CONECT 11 96 12 8 113 CONECT 12 13 11 CONECT 13 14 94 12 114 CONECT 14 15 13 115 116 CONECT 15 16 91 14 117 CONECT 16 17 15 CONECT 17 70 16 118 18 CONECT 18 19 17 119 120 CONECT 19 20 68 121 18 CONECT 20 21 19 CONECT 21 22 62 20 122 CONECT 22 23 21 123 124 CONECT 23 24 59 22 125 CONECT 24 25 23 CONECT 25 26 56 24 126 CONECT 26 27 25 127 128 CONECT 27 28 54 26 129 CONECT 28 29 27 CONECT 29 30 52 28 130 CONECT 30 31 29 131 132 CONECT 31 30 32 50 133 CONECT 32 33 31 CONECT 33 35 43 32 34 CONECT 34 33 134 135 136 CONECT 35 33 36 137 138 CONECT 36 35 37 139 140 CONECT 37 36 38 141 142 CONECT 38 37 39 CONECT 39 38 40 41 42 CONECT 40 39 CONECT 41 39 CONECT 42 39 CONECT 43 44 33 143 49 CONECT 44 43 45 CONECT 45 44 46 47 48 CONECT 46 45 CONECT 47 45 CONECT 48 45 CONECT 49 43 50 144 145 CONECT 50 51 146 49 31 CONECT 51 50 52 CONECT 52 51 29 53 147 CONECT 53 52 54 148 149 CONECT 54 53 27 55 150 CONECT 55 54 56 CONECT 56 55 25 57 151 CONECT 57 56 58 152 153 CONECT 58 57 59 154 155 CONECT 59 58 23 61 60 CONECT 60 59 156 157 158 CONECT 61 59 62 CONECT 62 61 63 64 21 CONECT 63 62 159 160 161 CONECT 64 65 62 162 163 CONECT 65 64 66 164 165 CONECT 66 67 68 65 166 CONECT 67 66 167 168 169 CONECT 68 170 66 19 69 CONECT 69 68 70 CONECT 70 17 71 171 69 CONECT 71 70 91 72 172 CONECT 72 73 71 CONECT 73 89 74 72 173 CONECT 74 73 75 CONECT 75 74 87 76 174 CONECT 76 75 77 175 176 CONECT 77 76 78 CONECT 78 77 85 79 177 CONECT 79 78 80 CONECT 80 79 83 81 178 CONECT 81 82 80 179 180 CONECT 82 81 181 CONECT 83 85 80 84 182 CONECT 84 83 183 CONECT 85 86 83 78 184 CONECT 86 85 185 CONECT 87 89 75 88 186 CONECT 88 87 187 CONECT 89 87 73 90 188 CONECT 90 89 189 CONECT 91 71 15 93 92 CONECT 92 91 190 191 192 CONECT 93 91 94 CONECT 94 93 13 95 193 CONECT 95 94 96 194 195 CONECT 96 95 11 97 CONECT 97 96 196 197 CONECT 100 1 CONECT 101 1 CONECT 102 2 CONECT 103 3 CONECT 104 3 CONECT 105 5 CONECT 106 5 CONECT 107 6 CONECT 108 7 CONECT 109 9 CONECT 110 9 CONECT 111 9 CONECT 112 10 CONECT 113 11 CONECT 114 13 CONECT 115 14 CONECT 116 14 CONECT 117 15 CONECT 118 17 CONECT 119 18 CONECT 120 18 CONECT 121 19 CONECT 122 21 CONECT 123 22 CONECT 124 22 CONECT 125 23 CONECT 126 25 CONECT 127 26 CONECT 128 26 CONECT 129 27 CONECT 130 29 CONECT 131 30 CONECT 132 30 CONECT 133 31 CONECT 134 34 CONECT 135 34 CONECT 136 34 CONECT 137 35 CONECT 138 35 CONECT 139 36 CONECT 140 36 CONECT 141 37 CONECT 142 37 CONECT 143 43 CONECT 144 49 CONECT 145 49 CONECT 146 50 CONECT 147 52 CONECT 148 53 CONECT 149 53 CONECT 150 54 CONECT 151 56 CONECT 152 57 CONECT 153 57 CONECT 154 58 CONECT 155 58 CONECT 156 60 CONECT 157 60 CONECT 158 60 CONECT 159 63 CONECT 160 63 CONECT 161 63 CONECT 162 64 CONECT 163 64 CONECT 164 65 CONECT 165 65 CONECT 166 66 CONECT 167 67 CONECT 168 67 CONECT 169 67 CONECT 170 68 CONECT 171 70 CONECT 172 71 CONECT 173 73 CONECT 174 75 CONECT 175 76 CONECT 176 76 CONECT 177 78 CONECT 178 80 CONECT 179 81 CONECT 180 81 CONECT 181 82 CONECT 182 83 CONECT 183 84 CONECT 184 85 CONECT 185 86 CONECT 186 87 CONECT 187 88 CONECT 188 89 CONECT 189 90 CONECT 190 92 CONECT 191 92 CONECT 192 92 CONECT 193 94 CONECT 194 95 CONECT 195 95 CONECT 196 97 CONECT 197 97 MASTER 0 0 0 0 0 0 0 0 197 0 414 0 END SMILES for NP0027436 (protoceratin II)[Na+].[Na+].[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@]3([H])[C@]4([H])O[C@@]5([H])[C@@]([H])(O[C@]6([H])C([H])([H])[C@]7([H])O[C@]8([H])C([H])([H])[C@]9([H])O[C@]%10([H])C([H])([H])[C@]%11([H])O[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])O[S]([O-])(=O)=O)[C@@]([H])(O[S]([O-])(=O)=O)C([H])([H])[C@@]%11([H])O[C@@]%10([H])C([H])([H])[C@@]9([H])O[C@@]8([H])C([H])([H])C([H])([H])[C@]7(O[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]4([H])O[C@@]4([H])C([H])([H])[C@@]5([H])O[C@]([H])(C(=C([H])[H])C([H])([H])[C@]5([H])O[C@]34C([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@@]2([H])O[H])[C@@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0027436 (protoceratin II)InChI=1S/C66H100O29S2.2Na/c1-10-12-31(2)13-17-62(5,72)58-33(4)21-42-41(87-58)27-51-66(9,93-42)59(91-61-55(71)53(69)47(89-61)30-79-60-54(70)52(68)46(29-67)88-60)57-45(86-51)25-44-56(90-57)32(3)14-18-64(7)49(85-44)28-48-65(8,95-64)19-15-34-35(84-48)22-37-36(81-34)23-38-39(82-37)24-43-40(83-38)26-50(94-97(76,77)78)63(6,92-43)16-11-20-80-96(73,74)75;;/h10,13,17,32,34-61,67-72H,1-2,4,11-12,14-16,18-30H2,3,5-9H3,(H,73,74,75)(H,76,77,78);;/q;2*+1/p-2/b17-13+;;/t32-,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+,61-,62+,63+,64-,65+,66-;;/m0../s1 3D Structure for NP0027436 (protoceratin II) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C66H98Na2O29S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1465.5800 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1464.54306 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | disodium (1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,31R,33R,34R,35S,37S,40R,42R,44S,46R,48S)-34-{[(2S,3S,4R,5R)-5-({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-40-[(2R,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-[3-(sulfooxy)propyl]-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,40R,42R,44S,46R,48S)-34-{[(2S,3S,4R,5R)-5-({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-40-[(2R,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-[3-(sulfooxy)propyl]-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])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@]3([H])[C@]4([H])O[C@@]5([H])[C@@]([H])(O[C@]6([H])C([H])([H])[C@]7([H])O[C@]8([H])C([H])([H])[C@]9([H])O[C@]%10([H])C([H])([H])[C@]%11([H])O[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])O[S]([O-])(=O)=O)[C@@]([H])(O[S]([O-])(=O)=O)C([H])([H])[C@@]%11([H])O[C@@]%10([H])C([H])([H])[C@@]9([H])O[C@@]8([H])C([H])([H])C([H])([H])[C@]7(O[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]4([H])O[C@@]4([H])C([H])([H])[C@@]5([H])O[C@]([H])(C(=C([H])[H])C([H])([H])[C@]5([H])O[C@]34C([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@@]2([H])O[H])[C@@]([H])(O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C66H100O29S2.2Na/c1-10-12-31(2)13-17-62(5,72)58-33(4)21-42-41(87-58)27-51-66(9,93-42)59(91-61-55(71)53(69)47(89-61)30-79-60-54(70)52(68)46(29-67)88-60)57-45(86-51)25-44-56(90-57)32(3)14-18-64(7)49(85-44)28-48-65(8,95-64)19-15-34-35(84-48)22-37-36(81-34)23-38-39(82-37)24-43-40(83-38)26-50(94-97(76,77)78)63(6,92-43)16-11-20-80-96(73,74)75;;/h10,13,17,32,34-61,67-72H,1-2,4,11-12,14-16,18-30H2,3,5-9H3,(H,73,74,75)(H,76,77,78);;/q;2*+1/p-2/b17-13+;;/t32-,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+,61-,62+,63+,64-,65+,66-;;/m0../s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GHSGVMFYCLAWTL-HHGVDZDQSA-L | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| General References |
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