Showing NP-Card for protoceratin I (NP0027435)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 19:35:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:53:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0027435 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | protoceratin I | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | protoceratin I is found in Protoceratium cf. reticulatum. protoceratin I was first documented in 2004 (Konishi, M., et al.). Based on a literature review very few articles have been published on disodium (1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,31R,33S,34R,35R,37S,40R,42R,44S,46R,48S)-34-hydroxy-40-[(2R,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-[3-(sulfonatooxy)propyl]-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.0³,²⁵.0⁵,²².0⁷,²⁰.0⁹,¹⁸.0¹¹,¹⁶.0³¹,⁴⁸.0³³,⁴⁶.0³⁵,⁴⁴.0³⁷,⁴²]Nonatetracontan-14-yl sulfate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0027435 (protoceratin I)
Mrv1652306192121353D
163171 0 0 0 0 999 V2000
15.0178 -0.8207 4.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5285 0.4189 4.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7479 1.1527 3.2443 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4376 1.7107 3.7685 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3229 3.0251 4.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2742 0.8502 3.9593 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2097 -0.4759 3.7458 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9929 -1.3610 3.9488 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2193 -2.3476 5.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8953 -0.5243 4.3858 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5173 -2.0492 2.6133 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2118 -2.6341 2.9116 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5196 -3.0392 1.7289 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0928 -3.4659 2.0704 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4313 -3.9676 0.7902 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0702 -4.3532 1.0138 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4132 -4.5727 -0.2474 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9351 -4.8731 -0.0281 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2711 -5.1864 -1.3737 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0906 -5.5212 -1.1283 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0001 -4.9458 -2.0722 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7662 -3.8331 -1.3734 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7846 -3.2055 -2.3219 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5068 -2.2463 -1.5484 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9606 -1.0999 -2.2624 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4735 -0.1053 -1.2138 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0667 1.1255 -1.8860 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6189 2.0012 -0.8985 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1330 3.1942 -1.5065 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6536 4.1520 -0.4388 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2710 5.3785 -1.1137 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8467 6.2199 -0.1215 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4313 7.4435 -0.6311 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3172 8.3863 -1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1540 8.0994 0.5839 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2321 8.4030 1.7758 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0002 8.8888 3.0039 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0583 9.1408 4.0350 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6279 9.5222 5.5153 S 0 0 1 0 0 6 0 0 0 0 0 0
-9.4663 10.6953 5.2846 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3563 8.3274 5.9337 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4173 9.7900 6.2875 O 0 5 0 0 0 1 0 0 0 0 0 0
-9.4785 7.1388 -1.7580 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8923 8.3625 -2.3528 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1470 8.3857 -3.3947 S 0 0 2 0 0 6 0 0 0 0 0 0
-11.6832 9.7343 -3.2490 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0365 7.3259 -2.9283 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5187 8.1224 -4.6864 O 0 5 0 0 0 1 0 0 0 0 0 0
-8.9156 6.1678 -2.8087 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3277 4.9386 -2.1338 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7571 4.0580 -3.1157 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2632 2.8665 -2.5007 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7511 1.9041 -3.5696 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1359 0.6815 -2.8946 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5573 -0.1811 -3.8766 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0688 -1.4058 -3.2939 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5560 -2.2482 -4.4607 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4363 -3.7521 -4.2187 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7260 -4.2705 -2.9336 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8204 -4.7164 -1.9434 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0074 -5.4285 -3.4129 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9493 -6.0207 -2.6343 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5383 -6.9403 -1.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1968 -6.9004 -3.6762 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0983 -7.6034 -3.2421 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3935 -6.7651 -3.4261 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3974 -7.5808 -4.2612 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0214 -6.3501 -2.0664 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3984 -5.9691 -2.2617 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0641 -5.7379 -1.0120 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5707 -5.4647 -1.2078 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7686 -4.3561 -2.1067 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2440 -5.1268 0.1542 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2738 -6.4001 1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5987 -4.6818 -0.1180 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2790 -4.1875 1.0456 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6701 -3.6782 0.6650 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3602 -3.1027 1.8892 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5862 -3.5457 2.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6574 5.2766 5.9102 Na 0 3 0 0 0 15 0 0 0 0 0 0
2.7766 -9.3308 -6.1053 Na 0 3 0 0 0 15 0 0 0 0 0 0
14.8753 -1.3912 3.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5753 -1.2883 4.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7054 0.9541 5.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3827 1.9725 2.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5645 0.5206 2.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3975 3.4618 4.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1568 3.7066 3.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3731 1.3511 4.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0986 -0.9913 3.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3890 -1.8072 6.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3328 -2.9697 5.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0743 -3.0083 4.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0975 -1.0784 4.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3329 -1.2314 1.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4468 -2.1791 1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0782 -4.2240 2.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5314 -2.6202 2.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4289 -3.1052 0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4707 -3.6501 -0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8079 -5.7091 0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4385 -4.0230 0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3571 -4.2780 -1.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4691 -4.4903 -2.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2440 -4.1941 -0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0668 -3.0632 -1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2051 -2.7084 -3.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1049 -0.6278 -2.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6627 0.1844 -0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2202 -0.5847 -0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2508 1.6468 -2.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3109 3.7008 -2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3895 3.6517 0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8450 4.4513 0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4543 5.9080 -1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9037 8.0583 -2.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4739 8.4083 -0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6854 9.4085 -1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6549 9.0240 0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9358 7.4124 0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6550 7.5130 2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4940 9.1663 1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5436 9.8102 2.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7155 8.1239 3.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3393 6.6529 -1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1679 6.6622 -3.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6991 5.8504 -3.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1479 4.4126 -1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0899 2.3673 -1.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0170 2.4000 -4.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5643 1.6056 -4.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9436 0.1439 -2.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9129 -1.9239 -2.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2255 -2.1090 -5.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5914 -1.8515 -4.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9233 -4.1614 -5.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4439 -4.1874 -4.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5968 -3.9552 -1.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3006 -5.6414 -2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4222 -4.9103 -0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7895 -7.6039 -1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9683 -6.3783 -0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3424 -7.5598 -1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0013 -6.3075 -4.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8993 -7.6759 -4.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0188 -7.9883 -2.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1724 -8.5022 -3.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1840 -5.8589 -4.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9484 -7.8941 -5.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7223 -8.4779 -3.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2844 -6.9894 -4.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0074 -7.2362 -1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9715 -6.6581 -0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0527 -6.3235 -1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7316 -4.1936 -2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2758 -6.7864 1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7610 -6.2401 1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8464 -7.1889 0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4311 -5.0115 1.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2439 -4.4956 0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5917 -2.9052 -0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0864 -4.3041 1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1478 -3.1895 3.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
49 50 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
23 59 1 0 0 0 0
13 12 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 11 1 0 0 0 0
11 12 1 0 0 0 0
31 32 1 0 0 0 0
33 35 1 1 0 0 0
31 50 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
29 28 1 0 0 0 0
37 38 1 0 0 0 0
23 22 1 0 0 0 0
78 79 2 3 0 0 0
59 61 1 0 0 0 0
11 8 1 0 0 0 0
61 62 1 0 0 0 0
8 7 1 0 0 0 0
21 22 1 0 0 0 0
7 6 2 0 0 0 0
52 53 1 0 0 0 0
6 4 1 0 0 0 0
53 54 1 0 0 0 0
4 5 2 0 0 0 0
27 28 1 0 0 0 0
4 3 1 0 0 0 0
27 54 1 0 0 0 0
3 2 1 0 0 0 0
33 43 1 0 0 0 0
2 1 2 3 0 0 0
33 32 1 0 0 0 0
43 44 1 0 0 0 0
65 64 1 0 0 0 0
44 45 1 0 0 0 0
64 62 1 0 0 0 0
45 46 2 0 0 0 0
62 21 1 0 0 0 0
45 47 2 0 0 0 0
21 20 1 0 0 0 0
45 48 1 6 0 0 0
20 19 1 0 0 0 0
68 66 1 0 0 0 0
38 39 1 0 0 0 0
66 65 1 0 0 0 0
39 40 2 0 0 0 0
19 68 1 0 0 0 0
39 41 2 0 0 0 0
43 49 1 0 0 0 0
39 42 1 1 0 0 0
31 30 1 0 0 0 0
27 26 1 0 0 0 0
43125 1 1 0 0 0
54 55 1 0 0 0 0
50128 1 1 0 0 0
19 18 1 0 0 0 0
52129 1 1 0 0 0
68 69 1 0 0 0 0
54132 1 1 0 0 0
69 70 1 0 0 0 0
56133 1 1 0 0 0
17 18 1 0 0 0 0
59 60 1 1 0 0 0
17 70 1 0 0 0 0
62 63 1 1 0 0 0
55 56 1 0 0 0 0
66 67 1 0 0 0 0
25 26 1 0 0 0 0
68152 1 1 0 0 0
50 51 1 0 0 0 0
70153 1 1 0 0 0
51 52 1 0 0 0 0
73 74 1 1 0 0 0
17 16 1 0 0 0 0
76159 1 1 0 0 0
70 71 1 0 0 0 0
8 9 1 0 0 0 0
71 73 1 0 0 0 0
71 72 1 0 0 0 0
15 16 1 0 0 0 0
8 10 1 1 0 0 0
15 73 1 0 0 0 0
11 95 1 6 0 0 0
56 25 1 0 0 0 0
13 96 1 6 0 0 0
29 30 1 0 0 0 0
15 99 1 6 0 0 0
25 24 1 0 0 0 0
17100 1 6 0 0 0
29 52 1 0 0 0 0
19103 1 6 0 0 0
15 14 1 0 0 0 0
21104 1 6 0 0 0
73 75 1 0 0 0 0
23107 1 6 0 0 0
75 76 1 0 0 0 0
25108 1 6 0 0 0
13 14 1 0 0 0 0
27111 1 6 0 0 0
13 76 1 0 0 0 0
29112 1 6 0 0 0
56 57 1 0 0 0 0
31115 1 6 0 0 0
24 23 1 0 0 0 0
33 34 1 0 0 0 0
49126 1 0 0 0 0
49127 1 0 0 0 0
30113 1 0 0 0 0
30114 1 0 0 0 0
53130 1 0 0 0 0
53131 1 0 0 0 0
26109 1 0 0 0 0
26110 1 0 0 0 0
57134 1 0 0 0 0
57135 1 0 0 0 0
58136 1 0 0 0 0
58137 1 0 0 0 0
22105 1 0 0 0 0
22106 1 0 0 0 0
65146 1 0 0 0 0
65147 1 0 0 0 0
64144 1 0 0 0 0
64145 1 0 0 0 0
66148 1 6 0 0 0
18101 1 0 0 0 0
18102 1 0 0 0 0
71154 1 6 0 0 0
14 97 1 0 0 0 0
14 98 1 0 0 0 0
77160 1 0 0 0 0
77161 1 0 0 0 0
35119 1 0 0 0 0
35120 1 0 0 0 0
36121 1 0 0 0 0
36122 1 0 0 0 0
37123 1 0 0 0 0
37124 1 0 0 0 0
79162 1 0 0 0 0
79163 1 0 0 0 0
7 90 1 0 0 0 0
6 89 1 0 0 0 0
5 87 1 0 0 0 0
5 88 1 0 0 0 0
3 85 1 0 0 0 0
3 86 1 0 0 0 0
2 84 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
60138 1 0 0 0 0
60139 1 0 0 0 0
60140 1 0 0 0 0
63141 1 0 0 0 0
63142 1 0 0 0 0
63143 1 0 0 0 0
67149 1 0 0 0 0
67150 1 0 0 0 0
67151 1 0 0 0 0
74156 1 0 0 0 0
74157 1 0 0 0 0
74158 1 0 0 0 0
9 91 1 0 0 0 0
9 92 1 0 0 0 0
9 93 1 0 0 0 0
72155 1 0 0 0 0
10 94 1 0 0 0 0
34116 1 0 0 0 0
34117 1 0 0 0 0
34118 1 0 0 0 0
M CHG 4 42 -1 48 -1 80 1 81 1
M END
3D MOL for NP0027435 (protoceratin I)
RDKit 3D
163171 0 0 0 0 0 0 0 0999 V2000
15.0178 -0.8207 4.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5285 0.4189 4.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7479 1.1527 3.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4376 1.7107 3.7685 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3229 3.0251 4.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2742 0.8502 3.9593 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2097 -0.4759 3.7458 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9929 -1.3610 3.9488 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2193 -2.3476 5.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8953 -0.5243 4.3858 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5173 -2.0492 2.6133 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2118 -2.6341 2.9116 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5196 -3.0392 1.7289 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0928 -3.4659 2.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4313 -3.9676 0.7902 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0702 -4.3532 1.0138 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4132 -4.5727 -0.2474 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9351 -4.8731 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2711 -5.1864 -1.3737 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0906 -5.5212 -1.1283 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0001 -4.9458 -2.0722 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7662 -3.8331 -1.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7846 -3.2055 -2.3219 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5068 -2.2463 -1.5484 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9606 -1.0999 -2.2624 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4735 -0.1053 -1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0667 1.1255 -1.8860 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6189 2.0012 -0.8985 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1330 3.1942 -1.5065 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6536 4.1520 -0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2710 5.3785 -1.1137 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8467 6.2199 -0.1215 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4313 7.4435 -0.6311 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3172 8.3863 -1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1540 8.0994 0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2321 8.4030 1.7758 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0002 8.8888 3.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
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49 50 1 0
57 58 1 0
58 59 1 0
23 59 1 0
13 12 1 0
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78 11 1 0
11 12 1 0
31 32 1 0
33 35 1 1
31 50 1 0
35 36 1 0
36 37 1 0
29 28 1 0
37 38 1 0
23 22 1 0
78 79 2 3
59 61 1 0
11 8 1 0
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8 7 1 0
21 22 1 0
7 6 2 0
52 53 1 0
6 4 1 0
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4 5 2 0
27 28 1 0
4 3 1 0
27 54 1 0
3 2 1 0
33 43 1 0
2 1 2 3
33 32 1 0
43 44 1 0
65 64 1 0
44 45 1 0
64 62 1 0
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62 21 1 0
45 47 2 0
21 20 1 0
45 48 1 6
20 19 1 0
68 66 1 0
38 39 1 0
66 65 1 0
39 40 2 0
19 68 1 0
39 41 2 0
43 49 1 0
39 42 1 1
31 30 1 0
27 26 1 0
43125 1 1
54 55 1 0
50128 1 1
19 18 1 0
52129 1 1
68 69 1 0
54132 1 1
69 70 1 0
56133 1 1
17 18 1 0
59 60 1 1
17 70 1 0
62 63 1 1
55 56 1 0
66 67 1 0
25 26 1 0
68152 1 1
50 51 1 0
70153 1 1
51 52 1 0
73 74 1 1
17 16 1 0
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70 71 1 0
8 9 1 0
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15 16 1 0
8 10 1 1
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11 95 1 6
56 25 1 0
13 96 1 6
29 30 1 0
15 99 1 6
25 24 1 0
17100 1 6
29 52 1 0
19103 1 6
15 14 1 0
21104 1 6
73 75 1 0
23107 1 6
75 76 1 0
25108 1 6
13 14 1 0
27111 1 6
13 76 1 0
29112 1 6
56 57 1 0
31115 1 6
24 23 1 0
33 34 1 0
49126 1 0
49127 1 0
30113 1 0
30114 1 0
53130 1 0
53131 1 0
26109 1 0
26110 1 0
57134 1 0
57135 1 0
58136 1 0
58137 1 0
22105 1 0
22106 1 0
65146 1 0
65147 1 0
64144 1 0
64145 1 0
66148 1 6
18101 1 0
18102 1 0
71154 1 6
14 97 1 0
14 98 1 0
77160 1 0
77161 1 0
35119 1 0
35120 1 0
36121 1 0
36122 1 0
37123 1 0
37124 1 0
79162 1 0
79163 1 0
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3 85 1 0
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60138 1 0
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60140 1 0
63141 1 0
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67149 1 0
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74157 1 0
74158 1 0
9 91 1 0
9 92 1 0
9 93 1 0
72155 1 0
10 94 1 0
34116 1 0
34117 1 0
34118 1 0
M CHG 4 42 -1 48 -1 80 1 81 1
M END
3D SDF for NP0027435 (protoceratin I)
Mrv1652306192121353D
163171 0 0 0 0 999 V2000
15.0178 -0.8207 4.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5285 0.4189 4.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7479 1.1527 3.2443 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4376 1.7107 3.7685 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3229 3.0251 4.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2742 0.8502 3.9593 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2097 -0.4759 3.7458 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9929 -1.3610 3.9488 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2193 -2.3476 5.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8953 -0.5243 4.3858 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5173 -2.0492 2.6133 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2118 -2.6341 2.9116 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5196 -3.0392 1.7289 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0928 -3.4659 2.0704 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4313 -3.9676 0.7902 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0702 -4.3532 1.0138 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4132 -4.5727 -0.2474 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9351 -4.8731 -0.0281 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2711 -5.1864 -1.3737 C 0 0 2 0 0 0 0 0 0 0 0 0
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-9.0002 8.8888 3.0039 C 0 0 1 0 0 0 0 0 0 0 0 0
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-10.5187 8.1224 -4.6864 O 0 5 0 0 0 1 0 0 0 0 0 0
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0.0983 -7.6034 -3.2421 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3935 -6.7651 -3.4261 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3974 -7.5808 -4.2612 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0214 -6.3501 -2.0664 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3984 -5.9691 -2.2617 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0641 -5.7379 -1.0120 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5707 -5.4647 -1.2078 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7686 -4.3561 -2.1067 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2440 -5.1268 0.1542 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2738 -6.4001 1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5987 -4.6818 -0.1180 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2790 -4.1875 1.0456 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6701 -3.6782 0.6650 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3602 -3.1027 1.8892 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5862 -3.5457 2.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6574 5.2766 5.9102 Na 0 3 0 0 0 15 0 0 0 0 0 0
2.7766 -9.3308 -6.1053 Na 0 3 0 0 0 15 0 0 0 0 0 0
14.8753 -1.3912 3.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5753 -1.2883 4.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7054 0.9541 5.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3827 1.9725 2.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5645 0.5206 2.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3975 3.4618 4.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1568 3.7066 3.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3731 1.3511 4.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0986 -0.9913 3.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3890 -1.8072 6.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3328 -2.9697 5.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0743 -3.0083 4.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0975 -1.0784 4.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3329 -1.2314 1.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4468 -2.1791 1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0782 -4.2240 2.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5314 -2.6202 2.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4289 -3.1052 0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4707 -3.6501 -0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8079 -5.7091 0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4385 -4.0230 0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3571 -4.2780 -1.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.6854 9.4085 -1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6549 9.0240 0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9358 7.4124 0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6550 7.5130 2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4940 9.1663 1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5436 9.8102 2.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7155 8.1239 3.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3393 6.6529 -1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1679 6.6622 -3.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6991 5.8504 -3.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1479 4.4126 -1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0899 2.3673 -1.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0170 2.4000 -4.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5643 1.6056 -4.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9436 0.1439 -2.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9129 -1.9239 -2.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2255 -2.1090 -5.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5914 -1.8515 -4.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9233 -4.1614 -5.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4439 -4.1874 -4.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5968 -3.9552 -1.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3006 -5.6414 -2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4222 -4.9103 -0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7895 -7.6039 -1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9683 -6.3783 -0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3424 -7.5598 -1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0013 -6.3075 -4.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8993 -7.6759 -4.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0188 -7.9883 -2.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1724 -8.5022 -3.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1840 -5.8589 -4.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9484 -7.8941 -5.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7223 -8.4779 -3.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2844 -6.9894 -4.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0074 -7.2362 -1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9715 -6.6581 -0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0527 -6.3235 -1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7316 -4.1936 -2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2758 -6.7864 1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7610 -6.2401 1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8464 -7.1889 0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4311 -5.0115 1.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2439 -4.4956 0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5917 -2.9052 -0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0864 -4.3041 1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1478 -3.1895 3.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
49 50 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
23 59 1 0 0 0 0
13 12 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 11 1 0 0 0 0
11 12 1 0 0 0 0
31 32 1 0 0 0 0
33 35 1 1 0 0 0
31 50 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
29 28 1 0 0 0 0
37 38 1 0 0 0 0
23 22 1 0 0 0 0
78 79 2 3 0 0 0
59 61 1 0 0 0 0
11 8 1 0 0 0 0
61 62 1 0 0 0 0
8 7 1 0 0 0 0
21 22 1 0 0 0 0
7 6 2 0 0 0 0
52 53 1 0 0 0 0
6 4 1 0 0 0 0
53 54 1 0 0 0 0
4 5 2 0 0 0 0
27 28 1 0 0 0 0
4 3 1 0 0 0 0
27 54 1 0 0 0 0
3 2 1 0 0 0 0
33 43 1 0 0 0 0
2 1 2 3 0 0 0
33 32 1 0 0 0 0
43 44 1 0 0 0 0
65 64 1 0 0 0 0
44 45 1 0 0 0 0
64 62 1 0 0 0 0
45 46 2 0 0 0 0
62 21 1 0 0 0 0
45 47 2 0 0 0 0
21 20 1 0 0 0 0
45 48 1 6 0 0 0
20 19 1 0 0 0 0
68 66 1 0 0 0 0
38 39 1 0 0 0 0
66 65 1 0 0 0 0
39 40 2 0 0 0 0
19 68 1 0 0 0 0
39 41 2 0 0 0 0
43 49 1 0 0 0 0
39 42 1 1 0 0 0
31 30 1 0 0 0 0
27 26 1 0 0 0 0
43125 1 1 0 0 0
54 55 1 0 0 0 0
50128 1 1 0 0 0
19 18 1 0 0 0 0
52129 1 1 0 0 0
68 69 1 0 0 0 0
54132 1 1 0 0 0
69 70 1 0 0 0 0
56133 1 1 0 0 0
17 18 1 0 0 0 0
59 60 1 1 0 0 0
17 70 1 0 0 0 0
62 63 1 1 0 0 0
55 56 1 0 0 0 0
66 67 1 0 0 0 0
25 26 1 0 0 0 0
68152 1 1 0 0 0
50 51 1 0 0 0 0
70153 1 1 0 0 0
51 52 1 0 0 0 0
73 74 1 1 0 0 0
17 16 1 0 0 0 0
76159 1 1 0 0 0
70 71 1 0 0 0 0
8 9 1 0 0 0 0
71 73 1 0 0 0 0
71 72 1 0 0 0 0
15 16 1 0 0 0 0
8 10 1 1 0 0 0
15 73 1 0 0 0 0
11 95 1 6 0 0 0
56 25 1 0 0 0 0
13 96 1 6 0 0 0
29 30 1 0 0 0 0
15 99 1 6 0 0 0
25 24 1 0 0 0 0
17100 1 6 0 0 0
29 52 1 0 0 0 0
19103 1 6 0 0 0
15 14 1 0 0 0 0
21104 1 6 0 0 0
73 75 1 0 0 0 0
23107 1 6 0 0 0
75 76 1 0 0 0 0
25108 1 6 0 0 0
13 14 1 0 0 0 0
27111 1 6 0 0 0
13 76 1 0 0 0 0
29112 1 6 0 0 0
56 57 1 0 0 0 0
31115 1 6 0 0 0
24 23 1 0 0 0 0
33 34 1 0 0 0 0
49126 1 0 0 0 0
49127 1 0 0 0 0
30113 1 0 0 0 0
30114 1 0 0 0 0
53130 1 0 0 0 0
53131 1 0 0 0 0
26109 1 0 0 0 0
26110 1 0 0 0 0
57134 1 0 0 0 0
57135 1 0 0 0 0
58136 1 0 0 0 0
58137 1 0 0 0 0
22105 1 0 0 0 0
22106 1 0 0 0 0
65146 1 0 0 0 0
65147 1 0 0 0 0
64144 1 0 0 0 0
64145 1 0 0 0 0
66148 1 6 0 0 0
18101 1 0 0 0 0
18102 1 0 0 0 0
71154 1 6 0 0 0
14 97 1 0 0 0 0
14 98 1 0 0 0 0
77160 1 0 0 0 0
77161 1 0 0 0 0
35119 1 0 0 0 0
35120 1 0 0 0 0
36121 1 0 0 0 0
36122 1 0 0 0 0
37123 1 0 0 0 0
37124 1 0 0 0 0
79162 1 0 0 0 0
79163 1 0 0 0 0
7 90 1 0 0 0 0
6 89 1 0 0 0 0
5 87 1 0 0 0 0
5 88 1 0 0 0 0
3 85 1 0 0 0 0
3 86 1 0 0 0 0
2 84 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
60138 1 0 0 0 0
60139 1 0 0 0 0
60140 1 0 0 0 0
63141 1 0 0 0 0
63142 1 0 0 0 0
63143 1 0 0 0 0
67149 1 0 0 0 0
67150 1 0 0 0 0
67151 1 0 0 0 0
74156 1 0 0 0 0
74157 1 0 0 0 0
74158 1 0 0 0 0
9 91 1 0 0 0 0
9 92 1 0 0 0 0
9 93 1 0 0 0 0
72155 1 0 0 0 0
10 94 1 0 0 0 0
34116 1 0 0 0 0
34117 1 0 0 0 0
34118 1 0 0 0 0
M CHG 4 42 -1 48 -1 80 1 81 1
M END
> <DATABASE_ID>
NP0027435
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[Na+].[Na+].[H]O[C@]1([H])[C@]2([H])O[C@@]3([H])[C@@]([H])(O[C@]4([H])C([H])([H])[C@]5([H])O[C@]6([H])C([H])([H])[C@]7([H])O[C@]8([H])C([H])([H])[C@]9([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@@]9([H])O[C@@]8([H])C([H])([H])[C@@]7([H])O[C@@]6([H])C([H])([H])C([H])([H])[C@]5(O[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]2([H])O[C@@]2([H])C([H])([H])[C@@]3([H])O[C@]([H])(C(=C([H])[H])C([H])([H])[C@]3([H])O[C@]12C([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]
> <INCHI_IDENTIFIER>
InChI=1S/C56H84O21S2.2Na/c1-10-12-29(2)13-17-52(5,58)51-31(4)21-40-39(72-51)27-47-56(9,75-40)50(57)49-43(71-47)25-42-48(73-49)30(3)14-18-54(7)45(70-42)28-44-55(8,77-54)19-15-32-33(69-44)22-35-34(66-32)23-36-37(67-35)24-41-38(68-36)26-46(76-79(62,63)64)53(6,74-41)16-11-20-65-78(59,60)61;;/h10,13,17,30,32-51,57-58H,1-2,4,11-12,14-16,18-28H2,3,5-9H3,(H,59,60,61)(H,62,63,64);;/q;2*+1/p-2/b17-13+;;/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-;;/m0../s1
> <INCHI_KEY>
OWOAHEQKRWSWBW-LGPUGSHWSA-L
> <FORMULA>
C56H82Na2O21S2
> <MOLECULAR_WEIGHT>
1201.35
> <EXACT_MASS>
1200.45854057
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
163
> <JCHEM_AVERAGE_POLARIZABILITY>
126.63388160125182
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
disodium 3-[(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,31R,33S,34R,35R,37S,40R,42R,44S,46R,48S)-34-hydroxy-40-[(2R,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-14-(sulfooxy)-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-13-yl]propyl sulfate
> <ALOGPS_LOGP>
2.43
> <JCHEM_LOGP>
0.14737176388474238
> <ALOGPS_LOGS>
-4.45
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
-1.5857538203332355
> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.249938420849894
> <JCHEM_PKA_STRONGEST_BASIC>
-3.414592145476327
> <JCHEM_POLAR_SURFACE_AREA>
274.84999999999997
> <JCHEM_REFRACTIVITY>
277.9958
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.26e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
disodium 3-[(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,31R,33S,34R,35R,37S,40R,42R,44S,46R,48S)-34-hydroxy-40-[(2R,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-14-(sulfooxy)-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-13-yl]propyl sulfate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0027435 (protoceratin I)
RDKit 3D
163171 0 0 0 0 0 0 0 0999 V2000
15.0178 -0.8207 4.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5285 0.4189 4.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7479 1.1527 3.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4376 1.7107 3.7685 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3229 3.0251 4.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2742 0.8502 3.9593 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2097 -0.4759 3.7458 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9929 -1.3610 3.9488 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2193 -2.3476 5.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8953 -0.5243 4.3858 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5173 -2.0492 2.6133 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2118 -2.6341 2.9116 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5196 -3.0392 1.7289 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0928 -3.4659 2.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4313 -3.9676 0.7902 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0702 -4.3532 1.0138 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4132 -4.5727 -0.2474 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9351 -4.8731 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2711 -5.1864 -1.3737 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0906 -5.5212 -1.1283 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0001 -4.9458 -2.0722 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7662 -3.8331 -1.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7846 -3.2055 -2.3219 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5068 -2.2463 -1.5484 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9606 -1.0999 -2.2624 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4735 -0.1053 -1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0667 1.1255 -1.8860 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6189 2.0012 -0.8985 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1330 3.1942 -1.5065 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6536 4.1520 -0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2710 5.3785 -1.1137 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8467 6.2199 -0.1215 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4313 7.4435 -0.6311 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3172 8.3863 -1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1540 8.0994 0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2321 8.4030 1.7758 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0002 8.8888 3.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0583 9.1408 4.0350 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6279 9.5222 5.5153 S 0 0 1 0 0 6 0 0 0 0 0 0
-9.4663 10.6953 5.2846 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3563 8.3274 5.9337 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4173 9.7900 6.2875 O 0 0 0 0 0 1 0 0 0 0 0 0
-9.4785 7.1388 -1.7580 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8923 8.3625 -2.3528 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1470 8.3857 -3.3947 S 0 0 2 0 0 6 0 0 0 0 0 0
-11.6832 9.7343 -3.2490 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0365 7.3259 -2.9283 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5187 8.1224 -4.6864 O 0 0 0 0 0 1 0 0 0 0 0 0
-8.9156 6.1678 -2.8087 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3277 4.9386 -2.1338 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7571 4.0580 -3.1157 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2632 2.8665 -2.5007 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7511 1.9041 -3.5696 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1359 0.6815 -2.8946 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5573 -0.1811 -3.8766 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0688 -1.4058 -3.2939 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5560 -2.2482 -4.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4363 -3.7521 -4.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7260 -4.2705 -2.9336 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8204 -4.7164 -1.9434 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0074 -5.4285 -3.4129 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9493 -6.0207 -2.6343 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5383 -6.9403 -1.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1968 -6.9004 -3.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0983 -7.6034 -3.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3935 -6.7651 -3.4261 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3974 -7.5808 -4.2612 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0214 -6.3501 -2.0664 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3984 -5.9691 -2.2617 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0641 -5.7379 -1.0120 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5707 -5.4647 -1.2078 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7686 -4.3561 -2.1067 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2440 -5.1268 0.1542 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2738 -6.4001 1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5987 -4.6818 -0.1180 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2790 -4.1875 1.0456 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6701 -3.6782 0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3602 -3.1027 1.8892 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5862 -3.5457 2.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6574 5.2766 5.9102 Na 0 0 0 0 0 15 0 0 0 0 0 0
2.7766 -9.3308 -6.1053 Na 0 0 0 0 0 15 0 0 0 0 0 0
14.8753 -1.3912 3.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5753 -1.2883 4.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7054 0.9541 5.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3827 1.9725 2.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5645 0.5206 2.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3975 3.4618 4.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1568 3.7066 3.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3731 1.3511 4.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0986 -0.9913 3.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3890 -1.8072 6.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3328 -2.9697 5.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0743 -3.0083 4.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0975 -1.0784 4.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3329 -1.2314 1.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4468 -2.1791 1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0782 -4.2240 2.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5314 -2.6202 2.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4289 -3.1052 0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4707 -3.6501 -0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8079 -5.7091 0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4385 -4.0230 0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3571 -4.2780 -1.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4691 -4.4903 -2.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2440 -4.1941 -0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0668 -3.0632 -1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2051 -2.7084 -3.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1049 -0.6278 -2.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6627 0.1844 -0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2202 -0.5847 -0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2508 1.6468 -2.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3109 3.7008 -2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3895 3.6517 0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8450 4.4513 0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4543 5.9080 -1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9037 8.0583 -2.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
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M CHG 4 42 -1 48 -1 80 1 81 1
M END
PDB for NP0027435 (protoceratin I)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 15.018 -0.821 4.164 0.00 0.00 C+0 HETATM 2 C UNK 0 14.528 0.419 4.303 0.00 0.00 C+0 HETATM 3 C UNK 0 13.748 1.153 3.244 0.00 0.00 C+0 HETATM 4 C UNK 0 12.438 1.711 3.769 0.00 0.00 C+0 HETATM 5 C UNK 0 12.323 3.025 4.034 0.00 0.00 C+0 HETATM 6 C UNK 0 11.274 0.850 3.959 0.00 0.00 C+0 HETATM 7 C UNK 0 11.210 -0.476 3.746 0.00 0.00 C+0 HETATM 8 C UNK 0 9.993 -1.361 3.949 0.00 0.00 C+0 HETATM 9 C UNK 0 10.219 -2.348 5.102 0.00 0.00 C+0 HETATM 10 O UNK 0 8.895 -0.524 4.386 0.00 0.00 O+0 HETATM 11 C UNK 0 9.517 -2.049 2.613 0.00 0.00 C+0 HETATM 12 O UNK 0 8.212 -2.634 2.912 0.00 0.00 O+0 HETATM 13 C UNK 0 7.520 -3.039 1.729 0.00 0.00 C+0 HETATM 14 C UNK 0 6.093 -3.466 2.070 0.00 0.00 C+0 HETATM 15 C UNK 0 5.431 -3.968 0.790 0.00 0.00 C+0 HETATM 16 O UNK 0 4.070 -4.353 1.014 0.00 0.00 O+0 HETATM 17 C UNK 0 3.413 -4.573 -0.247 0.00 0.00 C+0 HETATM 18 C UNK 0 1.935 -4.873 -0.028 0.00 0.00 C+0 HETATM 19 C UNK 0 1.271 -5.186 -1.374 0.00 0.00 C+0 HETATM 20 O UNK 0 -0.091 -5.521 -1.128 0.00 0.00 O+0 HETATM 21 C UNK 0 -1.000 -4.946 -2.072 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.766 -3.833 -1.373 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.785 -3.205 -2.322 0.00 0.00 C+0 HETATM 24 O UNK 0 -3.507 -2.246 -1.548 0.00 0.00 O+0 HETATM 25 C UNK 0 -3.961 -1.100 -2.262 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.473 -0.105 -1.214 0.00 0.00 C+0 HETATM 27 C UNK 0 -5.067 1.125 -1.886 0.00 0.00 C+0 HETATM 28 O UNK 0 -5.619 2.001 -0.899 0.00 0.00 O+0 HETATM 29 C UNK 0 -6.133 3.194 -1.506 0.00 0.00 C+0 HETATM 30 C UNK 0 -6.654 4.152 -0.439 0.00 0.00 C+0 HETATM 31 C UNK 0 -7.271 5.378 -1.114 0.00 0.00 C+0 HETATM 32 O UNK 0 -7.847 6.220 -0.122 0.00 0.00 O+0 HETATM 33 C UNK 0 -8.431 7.444 -0.631 0.00 0.00 C+0 HETATM 34 C UNK 0 -7.317 8.386 -1.131 0.00 0.00 C+0 HETATM 35 C UNK 0 -9.154 8.099 0.584 0.00 0.00 C+0 HETATM 36 C UNK 0 -8.232 8.403 1.776 0.00 0.00 C+0 HETATM 37 C UNK 0 -9.000 8.889 3.004 0.00 0.00 C+0 HETATM 38 O UNK 0 -8.058 9.141 4.035 0.00 0.00 O+0 HETATM 39 S UNK 0 -8.628 9.522 5.515 0.00 0.00 S+0 HETATM 40 O UNK 0 -9.466 10.695 5.285 0.00 0.00 O+0 HETATM 41 O UNK 0 -9.356 8.327 5.934 0.00 0.00 O+0 HETATM 42 O UNK 0 -7.417 9.790 6.287 0.00 0.00 O-1 HETATM 43 C UNK 0 -9.479 7.139 -1.758 0.00 0.00 C+0 HETATM 44 O UNK 0 -9.892 8.363 -2.353 0.00 0.00 O+0 HETATM 45 S UNK 0 -11.147 8.386 -3.395 0.00 0.00 S+0 HETATM 46 O UNK 0 -11.683 9.734 -3.249 0.00 0.00 O+0 HETATM 47 O UNK 0 -12.037 7.326 -2.928 0.00 0.00 O+0 HETATM 48 O UNK 0 -10.519 8.122 -4.686 0.00 0.00 O-1 HETATM 49 C UNK 0 -8.916 6.168 -2.809 0.00 0.00 C+0 HETATM 50 C UNK 0 -8.328 4.939 -2.134 0.00 0.00 C+0 HETATM 51 O UNK 0 -7.757 4.058 -3.116 0.00 0.00 O+0 HETATM 52 C UNK 0 -7.263 2.866 -2.501 0.00 0.00 C+0 HETATM 53 C UNK 0 -6.751 1.904 -3.570 0.00 0.00 C+0 HETATM 54 C UNK 0 -6.136 0.682 -2.895 0.00 0.00 C+0 HETATM 55 O UNK 0 -5.557 -0.181 -3.877 0.00 0.00 O+0 HETATM 56 C UNK 0 -5.069 -1.406 -3.294 0.00 0.00 C+0 HETATM 57 C UNK 0 -4.556 -2.248 -4.461 0.00 0.00 C+0 HETATM 58 C UNK 0 -4.436 -3.752 -4.219 0.00 0.00 C+0 HETATM 59 C UNK 0 -3.726 -4.271 -2.934 0.00 0.00 C+0 HETATM 60 C UNK 0 -4.820 -4.716 -1.943 0.00 0.00 C+0 HETATM 61 O UNK 0 -3.007 -5.428 -3.413 0.00 0.00 O+0 HETATM 62 C UNK 0 -1.949 -6.021 -2.634 0.00 0.00 C+0 HETATM 63 C UNK 0 -2.538 -6.940 -1.551 0.00 0.00 C+0 HETATM 64 C UNK 0 -1.197 -6.900 -3.676 0.00 0.00 C+0 HETATM 65 C UNK 0 0.098 -7.603 -3.242 0.00 0.00 C+0 HETATM 66 C UNK 0 1.393 -6.765 -3.426 0.00 0.00 C+0 HETATM 67 C UNK 0 2.397 -7.581 -4.261 0.00 0.00 C+0 HETATM 68 C UNK 0 2.021 -6.350 -2.066 0.00 0.00 C+0 HETATM 69 O UNK 0 3.398 -5.969 -2.262 0.00 0.00 O+0 HETATM 70 C UNK 0 4.064 -5.738 -1.012 0.00 0.00 C+0 HETATM 71 C UNK 0 5.571 -5.465 -1.208 0.00 0.00 C+0 HETATM 72 O UNK 0 5.769 -4.356 -2.107 0.00 0.00 O+0 HETATM 73 C UNK 0 6.244 -5.127 0.154 0.00 0.00 C+0 HETATM 74 C UNK 0 6.274 -6.400 1.028 0.00 0.00 C+0 HETATM 75 O UNK 0 7.599 -4.682 -0.118 0.00 0.00 O+0 HETATM 76 C UNK 0 8.279 -4.188 1.046 0.00 0.00 C+0 HETATM 77 C UNK 0 9.670 -3.678 0.665 0.00 0.00 C+0 HETATM 78 C UNK 0 10.360 -3.103 1.889 0.00 0.00 C+0 HETATM 79 C UNK 0 11.586 -3.546 2.215 0.00 0.00 C+0 HETATM 80 Na UNK 0 -0.657 5.277 5.910 0.00 0.00 Na+1 HETATM 81 Na UNK 0 2.777 -9.331 -6.105 0.00 0.00 Na+1 HETATM 82 H UNK 0 14.875 -1.391 3.252 0.00 0.00 H+0 HETATM 83 H UNK 0 15.575 -1.288 4.970 0.00 0.00 H+0 HETATM 84 H UNK 0 14.705 0.954 5.234 0.00 0.00 H+0 HETATM 85 H UNK 0 14.383 1.972 2.882 0.00 0.00 H+0 HETATM 86 H UNK 0 13.565 0.521 2.366 0.00 0.00 H+0 HETATM 87 H UNK 0 11.398 3.462 4.399 0.00 0.00 H+0 HETATM 88 H UNK 0 13.157 3.707 3.898 0.00 0.00 H+0 HETATM 89 H UNK 0 10.373 1.351 4.316 0.00 0.00 H+0 HETATM 90 H UNK 0 12.099 -0.991 3.403 0.00 0.00 H+0 HETATM 91 H UNK 0 10.389 -1.807 6.042 0.00 0.00 H+0 HETATM 92 H UNK 0 9.333 -2.970 5.270 0.00 0.00 H+0 HETATM 93 H UNK 0 11.074 -3.008 4.946 0.00 0.00 H+0 HETATM 94 H UNK 0 8.098 -1.078 4.273 0.00 0.00 H+0 HETATM 95 H UNK 0 9.333 -1.231 1.900 0.00 0.00 H+0 HETATM 96 H UNK 0 7.447 -2.179 1.048 0.00 0.00 H+0 HETATM 97 H UNK 0 6.078 -4.224 2.862 0.00 0.00 H+0 HETATM 98 H UNK 0 5.531 -2.620 2.487 0.00 0.00 H+0 HETATM 99 H UNK 0 5.429 -3.105 0.107 0.00 0.00 H+0 HETATM 100 H UNK 0 3.471 -3.650 -0.842 0.00 0.00 H+0 HETATM 101 H UNK 0 1.808 -5.709 0.672 0.00 0.00 H+0 HETATM 102 H UNK 0 1.438 -4.023 0.456 0.00 0.00 H+0 HETATM 103 H UNK 0 1.357 -4.278 -1.986 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.469 -4.490 -2.920 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.244 -4.194 -0.454 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.067 -3.063 -1.020 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.205 -2.708 -3.111 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.105 -0.628 -2.764 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.663 0.184 -0.533 0.00 0.00 H+0 HETATM 110 H UNK 0 -5.220 -0.585 -0.566 0.00 0.00 H+0 HETATM 111 H UNK 0 -4.251 1.647 -2.406 0.00 0.00 H+0 HETATM 112 H UNK 0 -5.311 3.701 -2.032 0.00 0.00 H+0 HETATM 113 H UNK 0 -7.389 3.652 0.205 0.00 0.00 H+0 HETATM 114 H UNK 0 -5.845 4.451 0.239 0.00 0.00 H+0 HETATM 115 H UNK 0 -6.454 5.908 -1.620 0.00 0.00 H+0 HETATM 116 H UNK 0 -6.904 8.058 -2.090 0.00 0.00 H+0 HETATM 117 H UNK 0 -6.474 8.408 -0.433 0.00 0.00 H+0 HETATM 118 H UNK 0 -7.685 9.409 -1.268 0.00 0.00 H+0 HETATM 119 H UNK 0 -9.655 9.024 0.272 0.00 0.00 H+0 HETATM 120 H UNK 0 -9.936 7.412 0.934 0.00 0.00 H+0 HETATM 121 H UNK 0 -7.655 7.513 2.055 0.00 0.00 H+0 HETATM 122 H UNK 0 -7.494 9.166 1.503 0.00 0.00 H+0 HETATM 123 H UNK 0 -9.544 9.810 2.769 0.00 0.00 H+0 HETATM 124 H UNK 0 -9.716 8.124 3.325 0.00 0.00 H+0 HETATM 125 H UNK 0 -10.339 6.653 -1.280 0.00 0.00 H+0 HETATM 126 H UNK 0 -8.168 6.662 -3.441 0.00 0.00 H+0 HETATM 127 H UNK 0 -9.699 5.850 -3.507 0.00 0.00 H+0 HETATM 128 H UNK 0 -9.148 4.413 -1.625 0.00 0.00 H+0 HETATM 129 H UNK 0 -8.090 2.367 -1.975 0.00 0.00 H+0 HETATM 130 H UNK 0 -6.017 2.400 -4.218 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.564 1.606 -4.243 0.00 0.00 H+0 HETATM 132 H UNK 0 -6.944 0.144 -2.378 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.913 -1.924 -2.823 0.00 0.00 H+0 HETATM 134 H UNK 0 -5.226 -2.109 -5.321 0.00 0.00 H+0 HETATM 135 H UNK 0 -3.591 -1.851 -4.804 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.923 -4.161 -5.102 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.444 -4.187 -4.276 0.00 0.00 H+0 HETATM 138 H UNK 0 -5.597 -3.955 -1.820 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.301 -5.641 -2.282 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.422 -4.910 -0.946 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.790 -7.604 -1.110 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.968 -6.378 -0.720 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.342 -7.560 -1.964 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.001 -6.308 -4.581 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.899 -7.676 -4.016 0.00 0.00 H+0 HETATM 146 H UNK 0 0.019 -7.988 -2.221 0.00 0.00 H+0 HETATM 147 H UNK 0 0.172 -8.502 -3.870 0.00 0.00 H+0 HETATM 148 H UNK 0 1.184 -5.859 -4.008 0.00 0.00 H+0 HETATM 149 H UNK 0 1.948 -7.894 -5.210 0.00 0.00 H+0 HETATM 150 H UNK 0 2.722 -8.478 -3.723 0.00 0.00 H+0 HETATM 151 H UNK 0 3.284 -6.989 -4.510 0.00 0.00 H+0 HETATM 152 H UNK 0 2.007 -7.236 -1.416 0.00 0.00 H+0 HETATM 153 H UNK 0 3.971 -6.658 -0.423 0.00 0.00 H+0 HETATM 154 H UNK 0 6.053 -6.324 -1.689 0.00 0.00 H+0 HETATM 155 H UNK 0 6.732 -4.194 -2.105 0.00 0.00 H+0 HETATM 156 H UNK 0 5.276 -6.786 1.251 0.00 0.00 H+0 HETATM 157 H UNK 0 6.761 -6.240 1.994 0.00 0.00 H+0 HETATM 158 H UNK 0 6.846 -7.189 0.527 0.00 0.00 H+0 HETATM 159 H UNK 0 8.431 -5.011 1.753 0.00 0.00 H+0 HETATM 160 H UNK 0 10.244 -4.496 0.211 0.00 0.00 H+0 HETATM 161 H UNK 0 9.592 -2.905 -0.111 0.00 0.00 H+0 HETATM 162 H UNK 0 12.086 -4.304 1.617 0.00 0.00 H+0 HETATM 163 H UNK 0 12.148 -3.189 3.069 0.00 0.00 H+0 CONECT 1 2 82 83 CONECT 2 3 1 84 CONECT 3 4 2 85 86 CONECT 4 6 5 3 CONECT 5 4 87 88 CONECT 6 7 4 89 CONECT 7 8 6 90 CONECT 8 11 7 9 10 CONECT 9 8 91 92 93 CONECT 10 8 94 CONECT 11 78 12 8 95 CONECT 12 13 11 CONECT 13 12 96 14 76 CONECT 14 15 13 97 98 CONECT 15 16 73 99 14 CONECT 16 17 15 CONECT 17 18 70 16 100 CONECT 18 19 17 101 102 CONECT 19 20 68 18 103 CONECT 20 21 19 CONECT 21 22 62 20 104 CONECT 22 23 21 105 106 CONECT 23 59 22 107 24 CONECT 24 25 23 CONECT 25 26 56 24 108 CONECT 26 27 25 109 110 CONECT 27 28 54 26 111 CONECT 28 29 27 CONECT 29 28 30 52 112 CONECT 30 31 29 113 114 CONECT 31 32 50 30 115 CONECT 32 31 33 CONECT 33 35 43 32 34 CONECT 34 33 116 117 118 CONECT 35 33 36 119 120 CONECT 36 35 37 121 122 CONECT 37 36 38 123 124 CONECT 38 37 39 CONECT 39 38 40 41 42 CONECT 40 39 CONECT 41 39 CONECT 42 39 CONECT 43 33 44 49 125 CONECT 44 43 45 CONECT 45 44 46 47 48 CONECT 46 45 CONECT 47 45 CONECT 48 45 CONECT 49 50 43 126 127 CONECT 50 49 31 128 51 CONECT 51 50 52 CONECT 52 53 129 51 29 CONECT 53 52 54 130 131 CONECT 54 53 27 55 132 CONECT 55 54 56 CONECT 56 133 55 25 57 CONECT 57 58 56 134 135 CONECT 58 57 59 136 137 CONECT 59 58 23 61 60 CONECT 60 59 138 139 140 CONECT 61 59 62 CONECT 62 61 64 21 63 CONECT 63 62 141 142 143 CONECT 64 65 62 144 145 CONECT 65 64 66 146 147 CONECT 66 68 65 67 148 CONECT 67 66 149 150 151 CONECT 68 66 19 69 152 CONECT 69 68 70 CONECT 70 69 17 153 71 CONECT 71 70 73 72 154 CONECT 72 71 155 CONECT 73 74 71 15 75 CONECT 74 73 156 157 158 CONECT 75 73 76 CONECT 76 77 159 75 13 CONECT 77 76 78 160 161 CONECT 78 77 11 79 CONECT 79 78 162 163 CONECT 82 1 CONECT 83 1 CONECT 84 2 CONECT 85 3 CONECT 86 3 CONECT 87 5 CONECT 88 5 CONECT 89 6 CONECT 90 7 CONECT 91 9 CONECT 92 9 CONECT 93 9 CONECT 94 10 CONECT 95 11 CONECT 96 13 CONECT 97 14 CONECT 98 14 CONECT 99 15 CONECT 100 17 CONECT 101 18 CONECT 102 18 CONECT 103 19 CONECT 104 21 CONECT 105 22 CONECT 106 22 CONECT 107 23 CONECT 108 25 CONECT 109 26 CONECT 110 26 CONECT 111 27 CONECT 112 29 CONECT 113 30 CONECT 114 30 CONECT 115 31 CONECT 116 34 CONECT 117 34 CONECT 118 34 CONECT 119 35 CONECT 120 35 CONECT 121 36 CONECT 122 36 CONECT 123 37 CONECT 124 37 CONECT 125 43 CONECT 126 49 CONECT 127 49 CONECT 128 50 CONECT 129 52 CONECT 130 53 CONECT 131 53 CONECT 132 54 CONECT 133 56 CONECT 134 57 CONECT 135 57 CONECT 136 58 CONECT 137 58 CONECT 138 60 CONECT 139 60 CONECT 140 60 CONECT 141 63 CONECT 142 63 CONECT 143 63 CONECT 144 64 CONECT 145 64 CONECT 146 65 CONECT 147 65 CONECT 148 66 CONECT 149 67 CONECT 150 67 CONECT 151 67 CONECT 152 68 CONECT 153 70 CONECT 154 71 CONECT 155 72 CONECT 156 74 CONECT 157 74 CONECT 158 74 CONECT 159 76 CONECT 160 77 CONECT 161 77 CONECT 162 79 CONECT 163 79 MASTER 0 0 0 0 0 0 0 0 163 0 342 0 END SMILES for NP0027435 (protoceratin I)[Na+].[Na+].[H]O[C@]1([H])[C@]2([H])O[C@@]3([H])[C@@]([H])(O[C@]4([H])C([H])([H])[C@]5([H])O[C@]6([H])C([H])([H])[C@]7([H])O[C@]8([H])C([H])([H])[C@]9([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@@]9([H])O[C@@]8([H])C([H])([H])[C@@]7([H])O[C@@]6([H])C([H])([H])C([H])([H])[C@]5(O[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]2([H])O[C@@]2([H])C([H])([H])[C@@]3([H])O[C@]([H])(C(=C([H])[H])C([H])([H])[C@]3([H])O[C@]12C([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] INCHI for NP0027435 (protoceratin I)InChI=1S/C56H84O21S2.2Na/c1-10-12-29(2)13-17-52(5,58)51-31(4)21-40-39(72-51)27-47-56(9,75-40)50(57)49-43(71-47)25-42-48(73-49)30(3)14-18-54(7)45(70-42)28-44-55(8,77-54)19-15-32-33(69-44)22-35-34(66-32)23-36-37(67-35)24-41-38(68-36)26-46(76-79(62,63)64)53(6,74-41)16-11-20-65-78(59,60)61;;/h10,13,17,30,32-51,57-58H,1-2,4,11-12,14-16,18-28H2,3,5-9H3,(H,59,60,61)(H,62,63,64);;/q;2*+1/p-2/b17-13+;;/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-;;/m0../s1 3D Structure for NP0027435 (protoceratin I) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C56H82Na2O21S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1201.3500 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1200.45854 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | disodium 3-[(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,31R,33S,34R,35R,37S,40R,42R,44S,46R,48S)-34-hydroxy-40-[(2R,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-14-(sulfooxy)-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-13-yl]propyl sulfate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | disodium 3-[(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,31R,33S,34R,35R,37S,40R,42R,44S,46R,48S)-34-hydroxy-40-[(2R,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-14-(sulfooxy)-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-13-yl]propyl sulfate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [Na+].[Na+].[H]O[C@]1([H])[C@]2([H])O[C@@]3([H])[C@@]([H])(O[C@]4([H])C([H])([H])[C@]5([H])O[C@]6([H])C([H])([H])[C@]7([H])O[C@]8([H])C([H])([H])[C@]9([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@@]9([H])O[C@@]8([H])C([H])([H])[C@@]7([H])O[C@@]6([H])C([H])([H])C([H])([H])[C@]5(O[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]2([H])O[C@@]2([H])C([H])([H])[C@@]3([H])O[C@]([H])(C(=C([H])[H])C([H])([H])[C@]3([H])O[C@]12C([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] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C56H84O21S2.2Na/c1-10-12-29(2)13-17-52(5,58)51-31(4)21-40-39(72-51)27-47-56(9,75-40)50(57)49-43(71-47)25-42-48(73-49)30(3)14-18-54(7)45(70-42)28-44-55(8,77-54)19-15-32-33(69-44)22-35-34(66-32)23-36-37(67-35)24-41-38(68-36)26-46(76-79(62,63)64)53(6,74-41)16-11-20-65-78(59,60)61;;/h10,13,17,30,32-51,57-58H,1-2,4,11-12,14-16,18-28H2,3,5-9H3,(H,59,60,61)(H,62,63,64);;/q;2*+1/p-2/b17-13+;;/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-;;/m0../s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OWOAHEQKRWSWBW-LGPUGSHWSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as ciguatera toxins. These are lipid-soluble polyether compounds consisting of 13 to 14 rings fused by ether linkages into a most rigid ladder-like structure. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Phenylpropanoids and polyketides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Ciguatera toxins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Ciguatera toxins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 16738312 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 20056231 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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