Showing NP-Card for Laxaphycin B (NP0006945)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:51:51 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:56:14 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0006945 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Laxaphycin B | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Laxaphycin B is found in Lyngbya majuscula. It was first documented in 2005 (PMID: 15875779). Based on a literature review a small amount of articles have been published on Laxaphycin B (PMID: 17323939) (PMID: 33914531) (PMID: 26690181) (PMID: 23855751). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0006945 (Laxaphycin B)
Mrv1652307012119083D
212213 0 0 0 0 999 V2000
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57172 1 0 0 0 0
57173 1 0 0 0 0
60174 1 0 0 0 0
61175 1 6 0 0 0
62176 1 6 0 0 0
63177 1 0 0 0 0
65178 1 0 0 0 0
65179 1 0 0 0 0
69180 1 0 0 0 0
70181 1 1 0 0 0
71182 1 6 0 0 0
72183 1 0 0 0 0
72184 1 0 0 0 0
72185 1 0 0 0 0
73186 1 0 0 0 0
77187 1 0 0 0 0
77188 1 0 0 0 0
78189 1 0 0 0 0
78190 1 0 0 0 0
79191 1 0 0 0 0
79192 1 0 0 0 0
80193 1 6 0 0 0
83194 1 0 0 0 0
84195 1 6 0 0 0
85196 1 0 0 0 0
85197 1 0 0 0 0
86198 1 1 0 0 0
87199 1 0 0 0 0
87200 1 0 0 0 0
87201 1 0 0 0 0
88202 1 0 0 0 0
88203 1 0 0 0 0
88204 1 0 0 0 0
91205 1 0 0 0 0
92206 1 1 0 0 0
93207 1 1 0 0 0
94208 1 0 0 0 0
94209 1 0 0 0 0
94210 1 0 0 0 0
95211 1 0 0 0 0
98212 1 0 0 0 0
M END
3D MOL for NP0006945 (Laxaphycin B)
RDKit 3D
212213 0 0 0 0 0 0 0 0999 V2000
11.4745 2.4503 -1.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6872 3.6790 -1.7269 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2329 3.5668 -1.5163 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4300 2.6248 -2.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6441 1.1698 -2.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3602 0.6236 -0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9371 0.8196 -0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8871 0.2141 -1.1812 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5262 0.5297 -0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7436 1.5144 -1.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9719 0.9718 -2.2144 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7404 2.8942 -1.2350 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5111 3.7548 -0.0915 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8461 4.0689 0.6007 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6719 4.9505 1.8056 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8250 4.6626 -0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8936 5.0181 -0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6485 5.6621 -1.4132 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6622 5.5672 -0.2836 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0574 5.8630 0.9946 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6467 7.3111 1.1436 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0508 7.3707 2.4396 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8100 8.2765 1.2538 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7051 8.0589 2.4218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5823 8.3935 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9267 2.8111 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3827 3.0454 1.2858 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.3011 0.6990 -0.4922 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3433 1.4863 -1.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5854 0.6440 -1.5753 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5908 1.4764 -2.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7851 0.8830 -2.7422 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.3755 2.6863 -2.4896 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8480 0.2356 0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8126 1.0100 1.2197 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5586 -0.8171 1.6645 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 -0.4327 3.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7087 -2.2451 1.5540 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8157 -2.8001 0.7806 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0073 -2.5896 -0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0230 -4.2903 1.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1717 -4.8538 0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3958 -2.9209 1.5481 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8176 -2.8580 2.7231 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6609 -3.5919 0.5925 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9817 -3.1615 -0.6091 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5602 -3.7815 -1.8205 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8736 -3.3804 -2.9956 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5661 -6.0098 -3.0096 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3811 -5.8204 -0.9039 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5102 -3.1975 -0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9756 -2.0681 -0.1273 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5915 -4.2224 -0.6675 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5968 -5.5904 -0.2822 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2228 -6.4886 -1.4641 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1162 -6.2141 -2.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2584 -7.8321 -1.0760 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8861 -5.9896 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8945 -7.2804 1.1637 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1937 -5.2451 1.8928 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0948 -5.4893 3.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3235 -4.1113 3.8995 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1517 -3.1458 2.7186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6121 -4.0644 1.7344 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0183 -4.2235 2.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1924 -4.0645 3.4605 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1579 -4.5172 1.4456 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2666 -5.1302 0.1514 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8619 -6.5879 0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6513 -7.4599 1.0653 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1827 -8.9131 1.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1283 -7.4903 0.8329 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5612 -4.9424 -0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5130 -5.3605 -1.7654 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7644 -4.4205 -0.1054 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1391 -3.0553 0.2470 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3016 -3.0605 1.2122 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5324 -3.7684 0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6395 -1.7502 1.5950 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5492 -2.2828 -0.9616 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6023 -2.7904 -1.5250 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9978 -1.1631 -1.5446 N 0 0 0 0 0 0 0 0 0 0 0 0
12.5036 2.7161 -1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0761 1.7330 -0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7607 1.9020 -2.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1298 4.4940 -1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9517 4.0697 -2.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8008 4.6074 -1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0079 3.4831 -0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3480 2.9147 -2.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6327 2.8634 -3.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0163 0.6060 -2.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6692 0.8977 -2.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6216 -0.4224 -0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9828 1.1646 -0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8458 0.6303 0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7861 1.9530 -0.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8470 0.8661 -2.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9819 -0.4583 -0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6858 0.8746 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9370 3.4262 -2.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9000 3.2368 0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2739 3.1209 0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5508 4.8911 2.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5104 6.0062 1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8211 4.5894 2.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7013 5.7840 -0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6304 4.3787 -1.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8729 4.4852 -0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0179 5.8297 -1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8595 5.7153 1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0217 7.6651 0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5381 8.1854 2.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3189 9.2903 1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5399 8.9170 3.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7866 8.1565 2.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4468 7.1669 2.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5991 7.9442 0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0669 7.9658 -0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7935 9.4599 -0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2949 3.5305 0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3306 6.1540 -0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2377 7.2532 0.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0881 5.8425 1.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6967 6.7291 0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5663 4.9266 -2.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1392 3.7310 -1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3824 5.4133 1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2884 4.6451 1.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2397 6.6060 0.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0512 7.3951 -1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3293 6.8797 -1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.9790 6.2183 -0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4808 4.5743 -0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9792 5.3092 -1.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1828 0.9350 -0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0121 -0.1115 -1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7565 2.3197 -0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9415 1.7525 -2.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2895 -0.2087 -2.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9672 0.2575 -0.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2837 0.1523 -2.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1538 1.2322 -3.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4678 0.5083 3.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.2851 -1.9736 -1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.1049 -4.8582 0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8629 -5.4079 -0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9958 -6.3462 -2.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6103 -5.3154 -1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0139 -6.0408 -3.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7833 -7.1159 -2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1415 -8.3622 -1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8714 -5.9447 3.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8671 -6.2027 3.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4097 -4.0841 4.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2945 -3.8594 4.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4428 -2.2794 3.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5265 -3.5604 0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1069 -4.2663 1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5104 -4.6208 -0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7884 -6.6643 0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0907 -6.9457 -0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5031 -7.0681 2.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6878 -9.4896 0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3312 -9.3451 2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.3164 -2.5296 0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9766 -3.5508 2.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3034 -3.0167 0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3026 -4.4146 -0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9544 -4.3475 1.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9357 -1.4372 2.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5417 -1.3478 -2.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
13 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
21 23 1 0
23 24 1 0
23 25 1 0
20 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 0
29 31 1 0
31 32 2 0
31 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
35 37 1 0
37 38 1 0
37 39 1 0
34 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
46 48 2 0
43 49 1 0
49 50 2 0
49 51 1 0
51 52 1 0
51 53 1 0
53 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
53 58 1 0
58 59 2 0
58 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
62 64 1 0
64 65 1 0
64 66 2 0
61 67 1 0
67 68 2 0
67 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
71 73 1 0
70 74 1 0
74 75 2 0
74 76 1 0
76 77 1 0
77 78 1 0
78 79 1 0
79 80 1 0
80 81 1 0
81 82 2 0
81 83 1 0
83 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
86 88 1 0
84 89 1 0
89 90 2 0
89 91 1 0
91 92 1 0
92 93 1 0
93 94 1 0
93 95 1 0
92 96 1 0
96 97 2 0
96 98 1 0
98 8 1 0
80 76 1 0
1 99 1 0
1100 1 0
1101 1 0
2102 1 0
2103 1 0
3104 1 0
3105 1 0
4106 1 0
4107 1 0
5108 1 0
5109 1 0
6110 1 0
6111 1 0
7112 1 0
7113 1 0
8114 1 6
9115 1 0
9116 1 0
12117 1 0
13118 1 1
14119 1 1
15120 1 0
15121 1 0
15122 1 0
16123 1 0
16124 1 0
16125 1 0
19126 1 0
20127 1 1
21128 1 6
22129 1 0
23130 1 1
24131 1 0
24132 1 0
24133 1 0
25134 1 0
25135 1 0
25136 1 0
28137 1 0
29138 1 6
30139 1 0
30140 1 0
30141 1 0
33142 1 0
34143 1 6
35144 1 1
36145 1 0
37146 1 1
38147 1 0
38148 1 0
38149 1 0
39150 1 0
39151 1 0
39152 1 0
42153 1 0
43154 1 6
44155 1 0
44156 1 0
45157 1 0
45158 1 0
47159 1 0
47160 1 0
52161 1 0
52162 1 0
52163 1 0
53164 1 1
54165 1 1
55166 1 0
55167 1 0
55168 1 0
56169 1 0
56170 1 0
57171 1 0
57172 1 0
57173 1 0
60174 1 0
61175 1 6
62176 1 6
63177 1 0
65178 1 0
65179 1 0
69180 1 0
70181 1 1
71182 1 6
72183 1 0
72184 1 0
72185 1 0
73186 1 0
77187 1 0
77188 1 0
78189 1 0
78190 1 0
79191 1 0
79192 1 0
80193 1 6
83194 1 0
84195 1 6
85196 1 0
85197 1 0
86198 1 1
87199 1 0
87200 1 0
87201 1 0
88202 1 0
88203 1 0
88204 1 0
91205 1 0
92206 1 1
93207 1 1
94208 1 0
94209 1 0
94210 1 0
95211 1 0
98212 1 0
M END
3D SDF for NP0006945 (Laxaphycin B)
Mrv1652307012119083D
212213 0 0 0 0 999 V2000
11.4745 2.4503 -1.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6872 3.6790 -1.7269 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2329 3.5668 -1.5163 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4300 2.6248 -2.3034 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6441 1.1698 -2.1556 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3602 0.6236 -0.7838 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9371 0.8196 -0.3481 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8871 0.2141 -1.1812 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5262 0.5297 -0.5420 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7436 1.5144 -1.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9719 0.9718 -2.2144 O 0 0 0 0 0 0 0 0 0 0 0 0
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> <DATABASE_ID>
NP0006945
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]([H])(C(=O)N([H])[H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N(C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C1=O)[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C65H114N14O19/c1-16-18-19-20-21-23-38-29-43(83)72-44(31(5)6)58(91)76-47(51(84)32(7)8)60(93)68-35(12)55(88)75-48(52(85)33(9)10)61(94)70-39(25-26-42(66)82)64(97)78(15)50(34(11)17-2)63(96)77-49(53(86)54(67)87)62(95)74-46(37(14)81)65(98)79-27-22-24-41(79)57(90)71-40(28-30(3)4)56(89)73-45(36(13)80)59(92)69-38/h30-41,44-53,80-81,84-86H,16-29H2,1-15H3,(H2,66,82)(H2,67,87)(H,68,93)(H,69,92)(H,70,94)(H,71,90)(H,72,83)(H,73,89)(H,74,95)(H,75,88)(H,76,91)(H,77,96)/t34-,35+,36+,37+,38+,39+,40+,41-,44-,45-,46-,47-,48+,49+,50-,51-,52+,53+/m0/s1
> <INCHI_KEY>
URYPPVMQQUERGK-IRBJMCNESA-N
> <FORMULA>
C65H114N14O19
> <MOLECULAR_WEIGHT>
1395.706
> <EXACT_MASS>
1394.838467507
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
212
> <JCHEM_AVERAGE_POLARIZABILITY>
148.65155109603575
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(3R,6S,9R,13S,16S,19R,22R,25R,31R,34S,39aS)-28-[(2S)-butan-2-yl]-31-[(R)-carbamoyl(hydroxy)methyl]-9-heptyl-22-[(1R)-1-hydroxy-2-methylpropyl]-16-[(1S)-1-hydroxy-2-methylpropyl]-6,34-bis[(1R)-1-hydroxyethyl]-19,27-dimethyl-3-(2-methylpropyl)-1,4,7,11,14,17,20,23,26,29,32,35-dodecaoxo-13-(propan-2-yl)-octatriacontahydro-1H-pyrrolo[2,1-i]1,4,7,10,13,16,19,22,25,28,31,34-dodecaazacycloheptatriacontan-25-yl]propanamide
> <ALOGPS_LOGP>
0.98
> <JCHEM_LOGP>
-3.7083834503333337
> <ALOGPS_LOGS>
-4.17
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.456645103862444
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.09294591144328
> <JCHEM_POLAR_SURFACE_AREA>
518.9499999999999
> <JCHEM_REFRACTIVITY>
352.22330000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.34e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(3R,6S,9R,13S,16S,19R,22R,25R,31R,34S,39aS)-28-[(2S)-butan-2-yl]-31-[(R)-carbamoyl(hydroxy)methyl]-9-heptyl-22-[(1R)-1-hydroxy-2-methylpropyl]-16-[(1S)-1-hydroxy-2-methylpropyl]-6,34-bis[(1R)-1-hydroxyethyl]-13-isopropyl-19,27-dimethyl-3-(2-methylpropyl)-1,4,7,11,14,17,20,23,26,29,32,35-dodecaoxo-hexacosahydropyrrolo[2,1-i]1,4,7,10,13,16,19,22,25,28,31,34-dodecaazacycloheptatriacontan-25-yl]propanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0006945 (Laxaphycin B)
RDKit 3D
212213 0 0 0 0 0 0 0 0999 V2000
11.4745 2.4503 -1.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6872 3.6790 -1.7269 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2329 3.5668 -1.5163 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4300 2.6248 -2.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6441 1.1698 -2.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3602 0.6236 -0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9371 0.8196 -0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8871 0.2141 -1.1812 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5262 0.5297 -0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7436 1.5144 -1.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9719 0.9718 -2.2144 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7404 2.8942 -1.2350 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5111 3.7548 -0.0915 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8461 4.0689 0.6007 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6719 4.9505 1.8056 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8250 4.6626 -0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8936 5.0181 -0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6485 5.6621 -1.4132 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6622 5.5672 -0.2836 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0574 5.8630 0.9946 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6467 7.3111 1.1436 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0508 7.3707 2.4396 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8100 8.2765 1.2538 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7051 8.0589 2.4218 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.1283 -7.4903 0.8329 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.5324 -3.7684 0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6395 -1.7502 1.5950 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5492 -2.2828 -0.9616 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6023 -2.7904 -1.5250 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9978 -1.1631 -1.5446 N 0 0 0 0 0 0 0 0 0 0 0 0
12.5036 2.7161 -1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0761 1.7330 -0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.9517 4.0697 -2.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.3480 2.9147 -2.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6327 2.8634 -3.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0163 0.6060 -2.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.9828 1.1646 -0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8458 0.6303 0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7861 1.9530 -0.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8470 0.8661 -2.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9819 -0.4583 -0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6858 0.8746 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9370 3.4262 -2.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9000 3.2368 0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2739 3.1209 0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5508 4.8911 2.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.8211 4.5894 2.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3189 9.2903 1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5399 8.9170 3.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7866 8.1565 2.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4468 7.1669 2.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5991 7.9442 0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0006945 (Laxaphycin B)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 11.475 2.450 -1.466 0.00 0.00 C+0 HETATM 2 C UNK 0 10.687 3.679 -1.727 0.00 0.00 C+0 HETATM 3 C UNK 0 9.233 3.567 -1.516 0.00 0.00 C+0 HETATM 4 C UNK 0 8.430 2.625 -2.303 0.00 0.00 C+0 HETATM 5 C UNK 0 8.644 1.170 -2.156 0.00 0.00 C+0 HETATM 6 C UNK 0 8.360 0.624 -0.784 0.00 0.00 C+0 HETATM 7 C UNK 0 6.937 0.820 -0.348 0.00 0.00 C+0 HETATM 8 C UNK 0 5.887 0.214 -1.181 0.00 0.00 C+0 HETATM 9 C UNK 0 4.526 0.530 -0.542 0.00 0.00 C+0 HETATM 10 C UNK 0 3.744 1.514 -1.329 0.00 0.00 C+0 HETATM 11 O UNK 0 2.972 0.972 -2.214 0.00 0.00 O+0 HETATM 12 N UNK 0 3.740 2.894 -1.235 0.00 0.00 N+0 HETATM 13 C UNK 0 3.511 3.755 -0.092 0.00 0.00 C+0 HETATM 14 C UNK 0 4.846 4.069 0.601 0.00 0.00 C+0 HETATM 15 C UNK 0 4.672 4.950 1.806 0.00 0.00 C+0 HETATM 16 C UNK 0 5.825 4.663 -0.391 0.00 0.00 C+0 HETATM 17 C UNK 0 2.894 5.018 -0.585 0.00 0.00 C+0 HETATM 18 O UNK 0 3.648 5.662 -1.413 0.00 0.00 O+0 HETATM 19 N UNK 0 1.662 5.567 -0.284 0.00 0.00 N+0 HETATM 20 C UNK 0 1.057 5.863 0.995 0.00 0.00 C+0 HETATM 21 C UNK 0 0.647 7.311 1.144 0.00 0.00 C+0 HETATM 22 O UNK 0 0.051 7.371 2.440 0.00 0.00 O+0 HETATM 23 C UNK 0 1.810 8.277 1.254 0.00 0.00 C+0 HETATM 24 C UNK 0 2.705 8.059 2.422 0.00 0.00 C+0 HETATM 25 C UNK 0 2.582 8.393 -0.043 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.091 4.941 1.300 0.00 0.00 C+0 HETATM 27 O UNK 0 -0.084 4.439 2.488 0.00 0.00 O+0 HETATM 28 N UNK 0 -1.129 4.579 0.466 0.00 0.00 N+0 HETATM 29 C UNK 0 -2.046 5.462 -0.260 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.807 6.358 0.645 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.848 4.694 -1.233 0.00 0.00 C+0 HETATM 32 O UNK 0 -2.081 4.021 -2.047 0.00 0.00 O+0 HETATM 33 N UNK 0 -4.229 4.585 -1.406 0.00 0.00 N+0 HETATM 34 C UNK 0 -5.272 4.079 -0.579 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.971 4.987 0.360 0.00 0.00 C+0 HETATM 36 O UNK 0 -6.906 4.144 1.090 0.00 0.00 O+0 HETATM 37 C UNK 0 -6.854 6.045 -0.190 0.00 0.00 C+0 HETATM 38 C UNK 0 -6.272 7.082 -1.077 0.00 0.00 C+0 HETATM 39 C UNK 0 -8.145 5.459 -0.776 0.00 0.00 C+0 HETATM 40 C UNK 0 -4.927 2.811 0.136 0.00 0.00 C+0 HETATM 41 O UNK 0 -4.383 3.045 1.286 0.00 0.00 O+0 HETATM 42 N UNK 0 -5.103 1.498 -0.255 0.00 0.00 N+0 HETATM 43 C UNK 0 -6.301 0.699 -0.492 0.00 0.00 C+0 HETATM 44 C UNK 0 -7.343 1.486 -1.270 0.00 0.00 C+0 HETATM 45 C UNK 0 -8.585 0.644 -1.575 0.00 0.00 C+0 HETATM 46 C UNK 0 -9.591 1.476 -2.292 0.00 0.00 C+0 HETATM 47 N UNK 0 -10.785 0.883 -2.742 0.00 0.00 N+0 HETATM 48 O UNK 0 -9.376 2.686 -2.490 0.00 0.00 O+0 HETATM 49 C UNK 0 -6.848 0.236 0.809 0.00 0.00 C+0 HETATM 50 O UNK 0 -7.813 1.010 1.220 0.00 0.00 O+0 HETATM 51 N UNK 0 -6.559 -0.817 1.665 0.00 0.00 N+0 HETATM 52 C UNK 0 -6.000 -0.433 3.032 0.00 0.00 C+0 HETATM 53 C UNK 0 -6.709 -2.245 1.554 0.00 0.00 C+0 HETATM 54 C UNK 0 -7.816 -2.800 0.781 0.00 0.00 C+0 HETATM 55 C UNK 0 -8.007 -2.590 -0.641 0.00 0.00 C+0 HETATM 56 C UNK 0 -8.023 -4.290 1.102 0.00 0.00 C+0 HETATM 57 C UNK 0 -9.172 -4.854 0.301 0.00 0.00 C+0 HETATM 58 C UNK 0 -5.396 -2.921 1.548 0.00 0.00 C+0 HETATM 59 O UNK 0 -4.818 -2.858 2.723 0.00 0.00 O+0 HETATM 60 N UNK 0 -4.661 -3.592 0.593 0.00 0.00 N+0 HETATM 61 C UNK 0 -3.982 -3.162 -0.609 0.00 0.00 C+0 HETATM 62 C UNK 0 -4.560 -3.781 -1.821 0.00 0.00 C+0 HETATM 63 O UNK 0 -3.874 -3.380 -2.996 0.00 0.00 O+0 HETATM 64 C UNK 0 -4.865 -5.211 -1.840 0.00 0.00 C+0 HETATM 65 N UNK 0 -4.566 -6.010 -3.010 0.00 0.00 N+0 HETATM 66 O UNK 0 -5.381 -5.820 -0.904 0.00 0.00 O+0 HETATM 67 C UNK 0 -2.510 -3.197 -0.479 0.00 0.00 C+0 HETATM 68 O UNK 0 -1.976 -2.068 -0.127 0.00 0.00 O+0 HETATM 69 N UNK 0 -1.591 -4.222 -0.668 0.00 0.00 N+0 HETATM 70 C UNK 0 -1.597 -5.590 -0.282 0.00 0.00 C+0 HETATM 71 C UNK 0 -1.223 -6.489 -1.464 0.00 0.00 C+0 HETATM 72 C UNK 0 0.116 -6.214 -2.046 0.00 0.00 C+0 HETATM 73 O UNK 0 -1.258 -7.832 -1.076 0.00 0.00 O+0 HETATM 74 C UNK 0 -0.886 -5.990 0.930 0.00 0.00 C+0 HETATM 75 O UNK 0 -0.895 -7.280 1.164 0.00 0.00 O+0 HETATM 76 N UNK 0 -0.194 -5.245 1.893 0.00 0.00 N+0 HETATM 77 C UNK 0 -0.095 -5.489 3.351 0.00 0.00 C+0 HETATM 78 C UNK 0 -0.324 -4.111 3.900 0.00 0.00 C+0 HETATM 79 C UNK 0 -0.152 -3.146 2.719 0.00 0.00 C+0 HETATM 80 C UNK 0 0.612 -4.064 1.734 0.00 0.00 C+0 HETATM 81 C UNK 0 2.018 -4.223 2.194 0.00 0.00 C+0 HETATM 82 O UNK 0 2.192 -4.064 3.461 0.00 0.00 O+0 HETATM 83 N UNK 0 3.158 -4.517 1.446 0.00 0.00 N+0 HETATM 84 C UNK 0 3.267 -5.130 0.151 0.00 0.00 C+0 HETATM 85 C UNK 0 2.862 -6.588 0.157 0.00 0.00 C+0 HETATM 86 C UNK 0 3.651 -7.460 1.065 0.00 0.00 C+0 HETATM 87 C UNK 0 3.183 -8.913 1.012 0.00 0.00 C+0 HETATM 88 C UNK 0 5.128 -7.490 0.833 0.00 0.00 C+0 HETATM 89 C UNK 0 4.561 -4.942 -0.536 0.00 0.00 C+0 HETATM 90 O UNK 0 4.513 -5.361 -1.765 0.00 0.00 O+0 HETATM 91 N UNK 0 5.764 -4.420 -0.105 0.00 0.00 N+0 HETATM 92 C UNK 0 6.139 -3.055 0.247 0.00 0.00 C+0 HETATM 93 C UNK 0 7.302 -3.061 1.212 0.00 0.00 C+0 HETATM 94 C UNK 0 8.532 -3.768 0.737 0.00 0.00 C+0 HETATM 95 O UNK 0 7.640 -1.750 1.595 0.00 0.00 O+0 HETATM 96 C UNK 0 6.549 -2.283 -0.962 0.00 0.00 C+0 HETATM 97 O UNK 0 7.602 -2.790 -1.525 0.00 0.00 O+0 HETATM 98 N UNK 0 5.998 -1.163 -1.545 0.00 0.00 N+0 HETATM 99 H UNK 0 12.504 2.716 -1.028 0.00 0.00 H+0 HETATM 100 H UNK 0 11.076 1.733 -0.749 0.00 0.00 H+0 HETATM 101 H UNK 0 11.761 1.902 -2.394 0.00 0.00 H+0 HETATM 102 H UNK 0 11.130 4.494 -1.055 0.00 0.00 H+0 HETATM 103 H UNK 0 10.952 4.070 -2.749 0.00 0.00 H+0 HETATM 104 H UNK 0 8.801 4.607 -1.733 0.00 0.00 H+0 HETATM 105 H UNK 0 9.008 3.483 -0.397 0.00 0.00 H+0 HETATM 106 H UNK 0 7.348 2.915 -2.196 0.00 0.00 H+0 HETATM 107 H UNK 0 8.633 2.863 -3.398 0.00 0.00 H+0 HETATM 108 H UNK 0 8.016 0.606 -2.932 0.00 0.00 H+0 HETATM 109 H UNK 0 9.669 0.898 -2.431 0.00 0.00 H+0 HETATM 110 H UNK 0 8.622 -0.422 -0.744 0.00 0.00 H+0 HETATM 111 H UNK 0 8.983 1.165 -0.055 0.00 0.00 H+0 HETATM 112 H UNK 0 6.846 0.630 0.714 0.00 0.00 H+0 HETATM 113 H UNK 0 6.786 1.953 -0.432 0.00 0.00 H+0 HETATM 114 H UNK 0 5.847 0.866 -2.134 0.00 0.00 H+0 HETATM 115 H UNK 0 3.982 -0.458 -0.476 0.00 0.00 H+0 HETATM 116 H UNK 0 4.686 0.875 0.482 0.00 0.00 H+0 HETATM 117 H UNK 0 3.937 3.426 -2.147 0.00 0.00 H+0 HETATM 118 H UNK 0 2.900 3.237 0.645 0.00 0.00 H+0 HETATM 119 H UNK 0 5.274 3.121 0.963 0.00 0.00 H+0 HETATM 120 H UNK 0 5.551 4.891 2.488 0.00 0.00 H+0 HETATM 121 H UNK 0 4.510 6.006 1.514 0.00 0.00 H+0 HETATM 122 H UNK 0 3.821 4.589 2.388 0.00 0.00 H+0 HETATM 123 H UNK 0 5.701 5.784 -0.323 0.00 0.00 H+0 HETATM 124 H UNK 0 5.630 4.379 -1.425 0.00 0.00 H+0 HETATM 125 H UNK 0 6.873 4.485 -0.082 0.00 0.00 H+0 HETATM 126 H UNK 0 1.018 5.830 -1.114 0.00 0.00 H+0 HETATM 127 H UNK 0 1.859 5.715 1.761 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.022 7.665 0.360 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.538 8.185 2.443 0.00 0.00 H+0 HETATM 130 H UNK 0 1.319 9.290 1.375 0.00 0.00 H+0 HETATM 131 H UNK 0 2.540 8.917 3.146 0.00 0.00 H+0 HETATM 132 H UNK 0 3.787 8.156 2.171 0.00 0.00 H+0 HETATM 133 H UNK 0 2.447 7.167 2.995 0.00 0.00 H+0 HETATM 134 H UNK 0 3.599 7.944 0.109 0.00 0.00 H+0 HETATM 135 H UNK 0 2.067 7.966 -0.910 0.00 0.00 H+0 HETATM 136 H UNK 0 2.793 9.460 -0.315 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.295 3.531 0.329 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.331 6.154 -0.826 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.238 7.253 0.966 0.00 0.00 H+0 HETATM 140 H UNK 0 -3.088 5.843 1.612 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.697 6.729 0.121 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.566 4.927 -2.380 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.139 3.731 -1.268 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.382 5.413 1.178 0.00 0.00 H+0 HETATM 145 H UNK 0 -7.288 4.645 1.826 0.00 0.00 H+0 HETATM 146 H UNK 0 -7.240 6.606 0.725 0.00 0.00 H+0 HETATM 147 H UNK 0 -7.051 7.395 -1.823 0.00 0.00 H+0 HETATM 148 H UNK 0 -5.329 6.880 -1.562 0.00 0.00 H+0 HETATM 149 H UNK 0 -6.093 8.041 -0.490 0.00 0.00 H+0 HETATM 150 H UNK 0 -8.979 6.218 -0.700 0.00 0.00 H+0 HETATM 151 H UNK 0 -8.481 4.574 -0.227 0.00 0.00 H+0 HETATM 152 H UNK 0 -7.979 5.309 -1.861 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.183 0.935 -0.402 0.00 0.00 H+0 HETATM 154 H UNK 0 -6.012 -0.112 -1.185 0.00 0.00 H+0 HETATM 155 H UNK 0 -7.757 2.320 -0.667 0.00 0.00 H+0 HETATM 156 H UNK 0 -6.941 1.753 -2.256 0.00 0.00 H+0 HETATM 157 H UNK 0 -8.290 -0.209 -2.228 0.00 0.00 H+0 HETATM 158 H UNK 0 -8.967 0.258 -0.629 0.00 0.00 H+0 HETATM 159 H UNK 0 -11.284 0.152 -2.209 0.00 0.00 H+0 HETATM 160 H UNK 0 -11.154 1.232 -3.675 0.00 0.00 H+0 HETATM 161 H UNK 0 -6.468 0.508 3.368 0.00 0.00 H+0 HETATM 162 H UNK 0 -6.270 -1.188 3.771 0.00 0.00 H+0 HETATM 163 H UNK 0 -4.899 -0.408 2.977 0.00 0.00 H+0 HETATM 164 H UNK 0 -7.110 -2.507 2.634 0.00 0.00 H+0 HETATM 165 H UNK 0 -8.759 -2.340 1.277 0.00 0.00 H+0 HETATM 166 H UNK 0 -9.002 -2.123 -0.850 0.00 0.00 H+0 HETATM 167 H UNK 0 -8.118 -3.604 -1.161 0.00 0.00 H+0 HETATM 168 H UNK 0 -7.285 -1.974 -1.164 0.00 0.00 H+0 HETATM 169 H UNK 0 -8.355 -4.333 2.176 0.00 0.00 H+0 HETATM 170 H UNK 0 -7.105 -4.858 0.962 0.00 0.00 H+0 HETATM 171 H UNK 0 -8.863 -5.408 -0.594 0.00 0.00 H+0 HETATM 172 H UNK 0 -9.883 -5.425 0.940 0.00 0.00 H+0 HETATM 173 H UNK 0 -9.776 -3.975 -0.054 0.00 0.00 H+0 HETATM 174 H UNK 0 -4.533 -4.647 0.769 0.00 0.00 H+0 HETATM 175 H UNK 0 -4.239 -2.027 -0.767 0.00 0.00 H+0 HETATM 176 H UNK 0 -5.592 -3.299 -2.019 0.00 0.00 H+0 HETATM 177 H UNK 0 -4.488 -3.567 -3.743 0.00 0.00 H+0 HETATM 178 H UNK 0 -4.187 -6.968 -2.971 0.00 0.00 H+0 HETATM 179 H UNK 0 -4.753 -5.574 -3.930 0.00 0.00 H+0 HETATM 180 H UNK 0 -0.709 -3.933 -1.217 0.00 0.00 H+0 HETATM 181 H UNK 0 -2.683 -5.862 -0.121 0.00 0.00 H+0 HETATM 182 H UNK 0 -1.996 -6.346 -2.233 0.00 0.00 H+0 HETATM 183 H UNK 0 0.610 -5.315 -1.679 0.00 0.00 H+0 HETATM 184 H UNK 0 -0.014 -6.041 -3.151 0.00 0.00 H+0 HETATM 185 H UNK 0 0.783 -7.116 -2.014 0.00 0.00 H+0 HETATM 186 H UNK 0 -1.141 -8.362 -1.918 0.00 0.00 H+0 HETATM 187 H UNK 0 0.871 -5.945 3.615 0.00 0.00 H+0 HETATM 188 H UNK 0 -0.867 -6.203 3.704 0.00 0.00 H+0 HETATM 189 H UNK 0 -1.410 -4.084 4.215 0.00 0.00 H+0 HETATM 190 H UNK 0 0.295 -3.859 4.758 0.00 0.00 H+0 HETATM 191 H UNK 0 -1.129 -2.954 2.283 0.00 0.00 H+0 HETATM 192 H UNK 0 0.443 -2.279 3.005 0.00 0.00 H+0 HETATM 193 H UNK 0 0.527 -3.560 0.769 0.00 0.00 H+0 HETATM 194 H UNK 0 4.107 -4.266 1.870 0.00 0.00 H+0 HETATM 195 H UNK 0 2.510 -4.621 -0.503 0.00 0.00 H+0 HETATM 196 H UNK 0 1.788 -6.664 0.252 0.00 0.00 H+0 HETATM 197 H UNK 0 3.091 -6.946 -0.895 0.00 0.00 H+0 HETATM 198 H UNK 0 3.503 -7.068 2.115 0.00 0.00 H+0 HETATM 199 H UNK 0 3.688 -9.490 0.223 0.00 0.00 H+0 HETATM 200 H UNK 0 3.331 -9.345 2.022 0.00 0.00 H+0 HETATM 201 H UNK 0 2.088 -8.977 0.785 0.00 0.00 H+0 HETATM 202 H UNK 0 5.673 -6.753 1.496 0.00 0.00 H+0 HETATM 203 H UNK 0 5.581 -8.476 1.161 0.00 0.00 H+0 HETATM 204 H UNK 0 5.434 -7.412 -0.229 0.00 0.00 H+0 HETATM 205 H UNK 0 6.566 -5.133 -0.019 0.00 0.00 H+0 HETATM 206 H UNK 0 5.316 -2.530 0.793 0.00 0.00 H+0 HETATM 207 H UNK 0 6.977 -3.551 2.174 0.00 0.00 H+0 HETATM 208 H UNK 0 9.303 -3.017 0.372 0.00 0.00 H+0 HETATM 209 H UNK 0 8.303 -4.415 -0.115 0.00 0.00 H+0 HETATM 210 H UNK 0 8.954 -4.348 1.591 0.00 0.00 H+0 HETATM 211 H UNK 0 6.936 -1.437 2.218 0.00 0.00 H+0 HETATM 212 H UNK 0 5.542 -1.348 -2.517 0.00 0.00 H+0 CONECT 1 2 99 100 101 CONECT 2 1 3 102 103 CONECT 3 2 4 104 105 CONECT 4 3 5 106 107 CONECT 5 4 6 108 109 CONECT 6 5 7 110 111 CONECT 7 6 8 112 113 CONECT 8 7 9 98 114 CONECT 9 8 10 115 116 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 117 CONECT 13 12 14 17 118 CONECT 14 13 15 16 119 CONECT 15 14 120 121 122 CONECT 16 14 123 124 125 CONECT 17 13 18 19 CONECT 18 17 CONECT 19 17 20 126 CONECT 20 19 21 26 127 CONECT 21 20 22 23 128 CONECT 22 21 129 CONECT 23 21 24 25 130 CONECT 24 23 131 132 133 CONECT 25 23 134 135 136 CONECT 26 20 27 28 CONECT 27 26 CONECT 28 26 29 137 CONECT 29 28 30 31 138 CONECT 30 29 139 140 141 CONECT 31 29 32 33 CONECT 32 31 CONECT 33 31 34 142 CONECT 34 33 35 40 143 CONECT 35 34 36 37 144 CONECT 36 35 145 CONECT 37 35 38 39 146 CONECT 38 37 147 148 149 CONECT 39 37 150 151 152 CONECT 40 34 41 42 CONECT 41 40 CONECT 42 40 43 153 CONECT 43 42 44 49 154 CONECT 44 43 45 155 156 CONECT 45 44 46 157 158 CONECT 46 45 47 48 CONECT 47 46 159 160 CONECT 48 46 CONECT 49 43 50 51 CONECT 50 49 CONECT 51 49 52 53 CONECT 52 51 161 162 163 CONECT 53 51 54 58 164 CONECT 54 53 55 56 165 CONECT 55 54 166 167 168 CONECT 56 54 57 169 170 CONECT 57 56 171 172 173 CONECT 58 53 59 60 CONECT 59 58 CONECT 60 58 61 174 CONECT 61 60 62 67 175 CONECT 62 61 63 64 176 CONECT 63 62 177 CONECT 64 62 65 66 CONECT 65 64 178 179 CONECT 66 64 CONECT 67 61 68 69 CONECT 68 67 CONECT 69 67 70 180 CONECT 70 69 71 74 181 CONECT 71 70 72 73 182 CONECT 72 71 183 184 185 CONECT 73 71 186 CONECT 74 70 75 76 CONECT 75 74 CONECT 76 74 77 80 CONECT 77 76 78 187 188 CONECT 78 77 79 189 190 CONECT 79 78 80 191 192 CONECT 80 79 81 76 193 CONECT 81 80 82 83 CONECT 82 81 CONECT 83 81 84 194 CONECT 84 83 85 89 195 CONECT 85 84 86 196 197 CONECT 86 85 87 88 198 CONECT 87 86 199 200 201 CONECT 88 86 202 203 204 CONECT 89 84 90 91 CONECT 90 89 CONECT 91 89 92 205 CONECT 92 91 93 96 206 CONECT 93 92 94 95 207 CONECT 94 93 208 209 210 CONECT 95 93 211 CONECT 96 92 97 98 CONECT 97 96 CONECT 98 96 8 212 CONECT 99 1 CONECT 100 1 CONECT 101 1 CONECT 102 2 CONECT 103 2 CONECT 104 3 CONECT 105 3 CONECT 106 4 CONECT 107 4 CONECT 108 5 CONECT 109 5 CONECT 110 6 CONECT 111 6 CONECT 112 7 CONECT 113 7 CONECT 114 8 CONECT 115 9 CONECT 116 9 CONECT 117 12 CONECT 118 13 CONECT 119 14 CONECT 120 15 CONECT 121 15 CONECT 122 15 CONECT 123 16 CONECT 124 16 CONECT 125 16 CONECT 126 19 CONECT 127 20 CONECT 128 21 CONECT 129 22 CONECT 130 23 CONECT 131 24 CONECT 132 24 CONECT 133 24 CONECT 134 25 CONECT 135 25 CONECT 136 25 CONECT 137 28 CONECT 138 29 CONECT 139 30 CONECT 140 30 CONECT 141 30 CONECT 142 33 CONECT 143 34 CONECT 144 35 CONECT 145 36 CONECT 146 37 CONECT 147 38 CONECT 148 38 CONECT 149 38 CONECT 150 39 CONECT 151 39 CONECT 152 39 CONECT 153 42 CONECT 154 43 CONECT 155 44 CONECT 156 44 CONECT 157 45 CONECT 158 45 CONECT 159 47 CONECT 160 47 CONECT 161 52 CONECT 162 52 CONECT 163 52 CONECT 164 53 CONECT 165 54 CONECT 166 55 CONECT 167 55 CONECT 168 55 CONECT 169 56 CONECT 170 56 CONECT 171 57 CONECT 172 57 CONECT 173 57 CONECT 174 60 CONECT 175 61 CONECT 176 62 CONECT 177 63 CONECT 178 65 CONECT 179 65 CONECT 180 69 CONECT 181 70 CONECT 182 71 CONECT 183 72 CONECT 184 72 CONECT 185 72 CONECT 186 73 CONECT 187 77 CONECT 188 77 CONECT 189 78 CONECT 190 78 CONECT 191 79 CONECT 192 79 CONECT 193 80 CONECT 194 83 CONECT 195 84 CONECT 196 85 CONECT 197 85 CONECT 198 86 CONECT 199 87 CONECT 200 87 CONECT 201 87 CONECT 202 88 CONECT 203 88 CONECT 204 88 CONECT 205 91 CONECT 206 92 CONECT 207 93 CONECT 208 94 CONECT 209 94 CONECT 210 94 CONECT 211 95 CONECT 212 98 MASTER 0 0 0 0 0 0 0 0 212 0 426 0 END SMILES for NP0006945 (Laxaphycin B)[H]O[C@@]([H])(C(=O)N([H])[H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N(C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C1=O)[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0006945 (Laxaphycin B)InChI=1S/C65H114N14O19/c1-16-18-19-20-21-23-38-29-43(83)72-44(31(5)6)58(91)76-47(51(84)32(7)8)60(93)68-35(12)55(88)75-48(52(85)33(9)10)61(94)70-39(25-26-42(66)82)64(97)78(15)50(34(11)17-2)63(96)77-49(53(86)54(67)87)62(95)74-46(37(14)81)65(98)79-27-22-24-41(79)57(90)71-40(28-30(3)4)56(89)73-45(36(13)80)59(92)69-38/h30-41,44-53,80-81,84-86H,16-29H2,1-15H3,(H2,66,82)(H2,67,87)(H,68,93)(H,69,92)(H,70,94)(H,71,90)(H,72,83)(H,73,89)(H,74,95)(H,75,88)(H,76,91)(H,77,96)/t34-,35+,36+,37+,38+,39+,40+,41-,44-,45-,46-,47-,48+,49+,50-,51-,52+,53+/m0/s1 3D Structure for NP0006945 (Laxaphycin B) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C65H114N14O19 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1395.7060 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1394.83847 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(3R,6S,9R,13S,16S,19R,22R,25R,31R,34S,39aS)-28-[(2S)-butan-2-yl]-31-[(R)-carbamoyl(hydroxy)methyl]-9-heptyl-22-[(1R)-1-hydroxy-2-methylpropyl]-16-[(1S)-1-hydroxy-2-methylpropyl]-6,34-bis[(1R)-1-hydroxyethyl]-19,27-dimethyl-3-(2-methylpropyl)-1,4,7,11,14,17,20,23,26,29,32,35-dodecaoxo-13-(propan-2-yl)-octatriacontahydro-1H-pyrrolo[2,1-i]1,4,7,10,13,16,19,22,25,28,31,34-dodecaazacycloheptatriacontan-25-yl]propanamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-[(3R,6S,9R,13S,16S,19R,22R,25R,31R,34S,39aS)-28-[(2S)-butan-2-yl]-31-[(R)-carbamoyl(hydroxy)methyl]-9-heptyl-22-[(1R)-1-hydroxy-2-methylpropyl]-16-[(1S)-1-hydroxy-2-methylpropyl]-6,34-bis[(1R)-1-hydroxyethyl]-13-isopropyl-19,27-dimethyl-3-(2-methylpropyl)-1,4,7,11,14,17,20,23,26,29,32,35-dodecaoxo-hexacosahydropyrrolo[2,1-i]1,4,7,10,13,16,19,22,25,28,31,34-dodecaazacycloheptatriacontan-25-yl]propanamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCC[C@@H]1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](O)C(C)C)C(=O)NC(C)C(=O)N[C@H](C(O)C(C)C)C(=O)NC(CCC(N)=O)C(=O)N(C)C([C@@H](C)CC)C(=O)N[C@H]([C@@H](O)C(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)NC(CC(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C65H114N14O19/c1-16-18-19-20-21-23-38-29-43(83)72-44(31(5)6)58(91)76-47(51(84)32(7)8)60(93)68-35(12)55(88)75-48(52(85)33(9)10)61(94)70-39(25-26-42(66)82)64(97)78(15)50(34(11)17-2)63(96)77-49(53(86)54(67)87)62(95)74-46(37(14)81)65(98)79-27-22-24-41(79)57(90)71-40(28-30(3)4)56(89)73-45(36(13)80)59(92)69-38/h30-41,44-53,80-81,84-86H,16-29H2,1-15H3,(H2,66,82)(H2,67,87)(H,68,93)(H,69,92)(H,70,94)(H,71,90)(H,72,83)(H,73,89)(H,74,95)(H,75,88)(H,76,91)(H,77,96)/t34-,35?,36?,37+,38+,39?,40?,41-,44-,45-,46-,47-,48+,49+,50?,51-,52?,53+/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | URYPPVMQQUERGK-IRBJMCNESA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA000074 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 17214504 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 22833263 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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