Showing NP-Card for [D-Asp³]MC‐MR (NP0013412)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 22:47:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:14:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0013412 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | [D-Asp³]MC‐MR | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | [D-Asp³]MC‐MR is found in Dolichospermum flos-aquae and Dolichospermum flos-aquae NIVA-CYA 656. Based on a literature review very few articles have been published on (5R,8S,11R,15S,18S,19S,22R)-15-(3-carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-8-[2-(methylsulfanyl)ethyl]-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0013412 ([D-Asp³]MC‐MR)
Mrv1652307042106563D
140141 0 0 0 0 999 V2000
-5.3175 -7.5122 -0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9335 -6.3095 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9404 -5.2211 -0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5598 -5.5324 -2.1750 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3140 -3.8937 -0.7547 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5947 -3.4689 -0.1670 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6859 -3.3915 -1.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4102 -2.2167 0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0435 -2.3758 1.8222 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5883 -0.9085 0.1531 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0551 -0.3178 -1.0557 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9645 0.4619 -1.8853 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6720 1.6466 -1.3733 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7857 1.4049 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-9.5422 2.9917 0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6834 0.1869 -0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0108 -0.6603 -0.0993 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0033 1.3043 -1.2318 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9716 2.6824 -0.8054 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7419 3.0173 0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4192 2.1709 1.0253 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7650 4.3153 0.8767 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5035 2.9607 -0.4452 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9631 4.1068 -1.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7832 4.7256 -1.9641 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6184 4.5140 -1.0965 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5163 3.5970 -1.0646 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7853 3.0919 0.3067 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0988 4.2118 1.2949 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3161 5.0122 0.9070 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5870 6.0561 1.8824 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9097 7.1513 1.8278 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9012 7.4116 0.8640 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1705 8.1734 2.7808 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4094 2.5801 -2.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4174 3.1374 -3.3179 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3056 1.2100 -2.1034 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1842 0.1622 -1.6677 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6015 0.5164 -1.5649 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5862 -0.3497 -1.5646 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0025 -0.0374 -1.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4710 1.3475 -1.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8908 -1.0281 -1.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3560 -0.7972 -1.3690 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9646 -1.4815 -2.5811 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8478 -1.5245 -0.1224 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3424 -1.3325 0.0618 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6961 0.0999 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7394 0.7041 1.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0621 2.0331 1.6069 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3491 2.7747 0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3158 2.2106 -0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9888 0.8796 -0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4767 -2.8430 -0.0793 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6547 -3.1893 0.9584 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6342 -0.4945 -0.4217 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6773 -0.7339 0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1335 -1.7352 -0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0436 -2.1753 -1.9597 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9996 -2.4335 0.0682 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7429 -2.8885 1.4182 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2900 -1.9714 2.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9064 -0.9234 2.1525 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1299 -2.2572 3.7851 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3661 -4.2555 1.6256 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7717 -4.3303 1.0667 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6476 -5.2370 1.8726 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5557 -5.1385 3.1437 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5466 -6.1708 1.3508 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1753 -7.1277 2.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6292 -7.7323 -1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3351 -8.3757 0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6078 -3.1502 -1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8561 -4.3129 0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0125 -2.3593 -1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.5856 -3.9512 -0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1706 -0.2560 0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8940 -1.2933 -1.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4022 0.8094 -2.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7605 -0.2009 -2.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0119 2.5461 -1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3364 2.0011 -2.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3062 3.2964 -0.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8047 3.8160 0.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9985 2.9414 1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2903 1.1650 -2.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2300 3.3372 -1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8145 5.1377 0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8929 2.0298 -0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3806 3.1707 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4249 5.5378 -1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4602 4.1716 -1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6951 2.4428 0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0701 2.5560 0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3584 3.7001 2.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2278 4.8275 1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0591 5.5652 -0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2195 4.4057 0.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0957 7.5178 -0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0971 7.5092 1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9457 8.0277 3.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5936 9.0896 2.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6258 0.8170 -2.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1734 -0.6984 -2.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8426 1.5639 -1.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2823 -1.3984 -1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3902 1.5668 -1.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6139 1.7014 -0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7061 2.0419 -1.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4913 -2.0370 -1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6539 0.2370 -1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0424 -1.6224 -2.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4072 -2.4498 -2.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7507 -0.9158 -3.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3661 -1.0086 0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6680 -1.8096 1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9469 -1.8350 -0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5147 0.1146 2.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0940 2.5029 2.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5981 3.8247 0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5447 2.8208 -1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9771 0.4759 -1.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6990 -2.6114 0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1363 -3.1380 1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3579 -4.2510 0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0662 0.2734 0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2544 -0.7646 1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1614 -1.7136 0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4748 0.0338 0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9642 -2.6651 -0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3405 -3.0104 1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4009 -2.9164 4.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3049 -4.5038 2.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7480 -4.9840 1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2603 -3.3358 1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7432 -4.6774 0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6702 -8.1281 2.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9944 -6.8053 3.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2360 -7.2866 2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
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6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
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11 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
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29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 3 0 0 0
32 33 1 0 0 0 0
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27 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
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43 44 1 0 0 0 0
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48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
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52 53 2 0 0 0 0
46 54 1 0 0 0 0
54 55 1 0 0 0 0
38 56 1 0 0 0 0
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58 59 2 0 0 0 0
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61 62 1 0 0 0 0
62 63 2 0 0 0 0
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61 65 1 0 0 0 0
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66 67 1 0 0 0 0
67 68 2 0 0 0 0
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69 2 1 0 0 0 0
53 48 1 0 0 0 0
1 71 1 0 0 0 0
1 72 1 0 0 0 0
5 73 1 0 0 0 0
6 74 1 1 0 0 0
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11 79 1 6 0 0 0
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18 87 1 0 0 0 0
19 88 1 6 0 0 0
22 89 1 0 0 0 0
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27 93 1 6 0 0 0
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33100 1 0 0 0 0
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70140 1 0 0 0 0
M END
3D MOL for NP0013412 ([D-Asp³]MC‐MR)
RDKit 3D
140141 0 0 0 0 0 0 0 0999 V2000
-5.3175 -7.5122 -0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9335 -6.3095 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9404 -5.2211 -0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5598 -5.5324 -2.1750 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3140 -3.8937 -0.7547 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5947 -3.4689 -0.1670 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6859 -3.3915 -1.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4102 -2.2167 0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0435 -2.3758 1.8222 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5883 -0.9085 0.1531 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0551 -0.3178 -1.0557 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9645 0.4619 -1.8853 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6720 1.6466 -1.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7857 1.4049 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-9.5422 2.9917 0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6834 0.1869 -0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0108 -0.6603 -0.0993 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0033 1.3043 -1.2318 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9716 2.6824 -0.8054 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7419 3.0173 0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4192 2.1709 1.0253 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7650 4.3153 0.8767 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5035 2.9607 -0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9631 4.1068 -1.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7832 4.7256 -1.9641 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6184 4.5140 -1.0965 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5163 3.5970 -1.0646 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7853 3.0919 0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0988 4.2118 1.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3161 5.0122 0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5870 6.0561 1.8824 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9097 7.1513 1.8278 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9012 7.4116 0.8640 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1705 8.1734 2.7808 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4094 2.5801 -2.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4174 3.1374 -3.3179 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3056 1.2100 -2.1034 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1842 0.1622 -1.6677 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6015 0.5164 -1.5649 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5862 -0.3497 -1.5646 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0025 -0.0374 -1.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4710 1.3475 -1.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8908 -1.0281 -1.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3560 -0.7972 -1.3690 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9646 -1.4815 -2.5811 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8478 -1.5245 -0.1224 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3424 -1.3325 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6961 0.0999 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7394 0.7041 1.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0621 2.0331 1.6069 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3491 2.7747 0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3158 2.2106 -0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9888 0.8796 -0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4767 -2.8430 -0.0793 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6547 -3.1893 0.9584 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6342 -0.4945 -0.4217 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6773 -0.7339 0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1335 -1.7352 -0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0436 -2.1753 -1.9597 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9996 -2.4335 0.0682 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7429 -2.8885 1.4182 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2900 -1.9714 2.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9064 -0.9234 2.1525 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1299 -2.2572 3.7851 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3661 -4.2555 1.6256 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7717 -4.3303 1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6476 -5.2370 1.8726 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5557 -5.1385 3.1437 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5466 -6.1708 1.3508 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1753 -7.1277 2.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6292 -7.7323 -1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3351 -8.3757 0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
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70140 1 0
M END
3D SDF for NP0013412 ([D-Asp³]MC‐MR)
Mrv1652307042106563D
140141 0 0 0 0 999 V2000
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1.0988 4.2118 1.2949 C 0 0 2 0 0 0 0 0 0 0 0 0
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9.6961 0.0999 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
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61132 1 1 0 0 0
64133 1 0 0 0 0
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66137 1 0 0 0 0
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70139 1 0 0 0 0
70140 1 0 0 0 0
M END
> <DATABASE_ID>
NP0013412
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C([H])[H])N(C(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])C(=O)O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C47H70N10O12S/c1-26(23-27(2)37(69-7)24-31-13-10-9-11-14-31)16-17-32-28(3)40(60)55-35(45(65)66)18-19-39(59)57(6)30(5)42(62)51-29(4)41(61)54-34(20-22-70-8)44(64)56-36(46(67)68)25-38(58)52-33(43(63)53-32)15-12-21-50-47(48)49/h9-11,13-14,16-17,23,27-29,32-37H,5,12,15,18-22,24-25H2,1-4,6-8H3,(H,51,62)(H,52,58)(H,53,63)(H,54,61)(H,55,60)(H,56,64)(H,65,66)(H,67,68)(H4,48,49,50)/b17-16+,26-23+/t27-,28-,29+,32-,33-,34-,35+,36+,37-/m0/s1
> <INCHI_KEY>
SAOKRPLOVXDUIY-QTDAUVDESA-N
> <FORMULA>
C47H70N10O12S
> <MOLECULAR_WEIGHT>
999.2
> <EXACT_MASS>
998.489538908
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
140
> <JCHEM_AVERAGE_POLARIZABILITY>
105.91215766371525
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-8-[2-(methylsulfanyl)ethyl]-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
> <ALOGPS_LOGP>
0.80
> <JCHEM_LOGP>
-2.57953936599793
> <ALOGPS_LOGS>
-5.14
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.6801568629540222
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0724633630166607
> <JCHEM_PKA_STRONGEST_BASIC>
10.837619438094466
> <JCHEM_POLAR_SURFACE_AREA>
343.14
> <JCHEM_REFRACTIVITY>
262.12230000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.30e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-8-[2-(methylsulfanyl)ethyl]-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0013412 ([D-Asp³]MC‐MR)
RDKit 3D
140141 0 0 0 0 0 0 0 0999 V2000
-5.3175 -7.5122 -0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9335 -6.3095 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9404 -5.2211 -0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5598 -5.5324 -2.1750 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3140 -3.8937 -0.7547 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5947 -3.4689 -0.1670 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6859 -3.3915 -1.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4102 -2.2167 0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0435 -2.3758 1.8222 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5883 -0.9085 0.1531 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0551 -0.3178 -1.0557 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9645 0.4619 -1.8853 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6720 1.6466 -1.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7857 1.4049 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-9.5422 2.9917 0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6834 0.1869 -0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0108 -0.6603 -0.0993 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0033 1.3043 -1.2318 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9716 2.6824 -0.8054 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7419 3.0173 0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4192 2.1709 1.0253 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7650 4.3153 0.8767 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5035 2.9607 -0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5163 3.5970 -1.0646 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7853 3.0919 0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0988 4.2118 1.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3161 5.0122 0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5870 6.0561 1.8824 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9097 7.1513 1.8278 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9012 7.4116 0.8640 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1705 8.1734 2.7808 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4094 2.5801 -2.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4174 3.1374 -3.3179 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3056 1.2100 -2.1034 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1842 0.1622 -1.6677 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6015 0.5164 -1.5649 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5862 -0.3497 -1.5646 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0025 -0.0374 -1.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4710 1.3475 -1.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8908 -1.0281 -1.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3560 -0.7972 -1.3690 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9646 -1.4815 -2.5811 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8478 -1.5245 -0.1224 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3424 -1.3325 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6961 0.0999 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7394 0.7041 1.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0621 2.0331 1.6069 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3491 2.7747 0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3158 2.2106 -0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9888 0.8796 -0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4767 -2.8430 -0.0793 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6547 -3.1893 0.9584 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6342 -0.4945 -0.4217 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6773 -0.7339 0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1335 -1.7352 -0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0436 -2.1753 -1.9597 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9996 -2.4335 0.0682 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7429 -2.8885 1.4182 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2900 -1.9714 2.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9064 -0.9234 2.1525 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1299 -2.2572 3.7851 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3661 -4.2555 1.6256 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7717 -4.3303 1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6476 -5.2370 1.8726 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5557 -5.1385 3.1437 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5466 -6.1708 1.3508 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1753 -7.1277 2.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6292 -7.7323 -1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3351 -8.3757 0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6078 -3.1502 -1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8561 -4.3129 0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0125 -2.3593 -1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3831 -3.9638 -2.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5856 -3.9512 -0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1706 -0.2560 0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8940 -1.2933 -1.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4022 0.8094 -2.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7605 -0.2009 -2.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0119 2.5461 -1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3364 2.0011 -2.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3062 3.2964 -0.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8047 3.8160 0.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9985 2.9414 1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2903 1.1650 -2.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2300 3.3372 -1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8145 5.1377 0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8929 2.0298 -0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3806 3.1707 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4249 5.5378 -1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4602 4.1716 -1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6951 2.4428 0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0701 2.5560 0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3584 3.7001 2.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2278 4.8275 1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0591 5.5652 -0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2195 4.4057 0.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0957 7.5178 -0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0971 7.5092 1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9457 8.0277 3.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5936 9.0896 2.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6258 0.8170 -2.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1734 -0.6984 -2.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8426 1.5639 -1.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2823 -1.3984 -1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3902 1.5668 -1.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6139 1.7014 -0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7061 2.0419 -1.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4913 -2.0370 -1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6539 0.2370 -1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0424 -1.6224 -2.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4072 -2.4498 -2.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7507 -0.9158 -3.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3661 -1.0086 0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6680 -1.8096 1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9469 -1.8350 -0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5147 0.1146 2.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0940 2.5029 2.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5981 3.8247 0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5447 2.8208 -1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9771 0.4759 -1.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6990 -2.6114 0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1363 -3.1380 1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3579 -4.2510 0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0662 0.2734 0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2544 -0.7646 1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1614 -1.7136 0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4748 0.0338 0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9642 -2.6651 -0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3405 -3.0104 1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4009 -2.9164 4.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3049 -4.5038 2.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7480 -4.9840 1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2603 -3.3358 1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7432 -4.6774 0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6702 -8.1281 2.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9944 -6.8053 3.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2360 -7.2866 2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
11 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
20 22 1 0
19 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 2 3
32 33 1 0
32 34 1 0
27 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 2 0
40 41 1 0
41 42 1 0
41 43 2 0
43 44 1 0
44 45 1 0
44 46 1 0
46 47 1 0
47 48 1 0
48 49 2 0
49 50 1 0
50 51 2 0
51 52 1 0
52 53 2 0
46 54 1 0
54 55 1 0
38 56 1 0
56 57 1 0
56 58 1 0
58 59 2 0
58 60 1 0
60 61 1 0
61 62 1 0
62 63 2 0
62 64 1 0
61 65 1 0
65 66 1 0
66 67 1 0
67 68 2 0
67 69 1 0
69 70 1 0
69 2 1 0
53 48 1 0
1 71 1 0
1 72 1 0
5 73 1 0
6 74 1 1
7 75 1 0
7 76 1 0
7 77 1 0
10 78 1 0
11 79 1 6
12 80 1 0
12 81 1 0
13 82 1 0
13 83 1 0
15 84 1 0
15 85 1 0
15 86 1 0
18 87 1 0
19 88 1 6
22 89 1 0
23 90 1 0
23 91 1 0
26 92 1 0
27 93 1 6
28 94 1 0
28 95 1 0
29 96 1 0
29 97 1 0
30 98 1 0
30 99 1 0
33100 1 0
33101 1 0
34102 1 0
34103 1 0
37104 1 0
38105 1 6
39106 1 0
40107 1 0
42108 1 0
42109 1 0
42110 1 0
43111 1 0
44112 1 1
45113 1 0
45114 1 0
45115 1 0
46116 1 1
47117 1 0
47118 1 0
49119 1 0
50120 1 0
51121 1 0
52122 1 0
53123 1 0
55124 1 0
55125 1 0
55126 1 0
56127 1 1
57128 1 0
57129 1 0
57130 1 0
60131 1 0
61132 1 1
64133 1 0
65134 1 0
65135 1 0
66136 1 0
66137 1 0
70138 1 0
70139 1 0
70140 1 0
M END
PDB for NP0013412 ([D-Asp³]MC‐MR)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -5.317 -7.512 -0.437 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.934 -6.309 -0.008 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.940 -5.221 -0.985 0.00 0.00 C+0 HETATM 4 O UNK 0 -4.560 -5.532 -2.175 0.00 0.00 O+0 HETATM 5 N UNK 0 -5.314 -3.894 -0.755 0.00 0.00 N+0 HETATM 6 C UNK 0 -6.595 -3.469 -0.167 0.00 0.00 C+0 HETATM 7 C UNK 0 -7.686 -3.392 -1.196 0.00 0.00 C+0 HETATM 8 C UNK 0 -6.410 -2.217 0.601 0.00 0.00 C+0 HETATM 9 O UNK 0 -6.043 -2.376 1.822 0.00 0.00 O+0 HETATM 10 N UNK 0 -6.588 -0.909 0.153 0.00 0.00 N+0 HETATM 11 C UNK 0 -6.055 -0.318 -1.056 0.00 0.00 C+0 HETATM 12 C UNK 0 -6.965 0.462 -1.885 0.00 0.00 C+0 HETATM 13 C UNK 0 -7.672 1.647 -1.373 0.00 0.00 C+0 HETATM 14 S UNK 0 -8.786 1.405 0.000 0.00 0.00 S+0 HETATM 15 C UNK 0 -9.542 2.992 0.435 0.00 0.00 C+0 HETATM 16 C UNK 0 -4.683 0.187 -0.837 0.00 0.00 C+0 HETATM 17 O UNK 0 -4.011 -0.660 -0.099 0.00 0.00 O+0 HETATM 18 N UNK 0 -4.003 1.304 -1.232 0.00 0.00 N+0 HETATM 19 C UNK 0 -3.972 2.682 -0.805 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.742 3.017 0.385 0.00 0.00 C+0 HETATM 21 O UNK 0 -5.419 2.171 1.025 0.00 0.00 O+0 HETATM 22 O UNK 0 -4.765 4.315 0.877 0.00 0.00 O+0 HETATM 23 C UNK 0 -2.503 2.961 -0.445 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.963 4.107 -1.199 0.00 0.00 C+0 HETATM 25 O UNK 0 -2.783 4.726 -1.964 0.00 0.00 O+0 HETATM 26 N UNK 0 -0.618 4.514 -1.097 0.00 0.00 N+0 HETATM 27 C UNK 0 0.516 3.597 -1.065 0.00 0.00 C+0 HETATM 28 C UNK 0 0.785 3.092 0.307 0.00 0.00 C+0 HETATM 29 C UNK 0 1.099 4.212 1.295 0.00 0.00 C+0 HETATM 30 C UNK 0 2.316 5.012 0.907 0.00 0.00 C+0 HETATM 31 N UNK 0 2.587 6.056 1.882 0.00 0.00 N+0 HETATM 32 C UNK 0 1.910 7.151 1.828 0.00 0.00 C+0 HETATM 33 N UNK 0 0.901 7.412 0.864 0.00 0.00 N+0 HETATM 34 N UNK 0 2.171 8.173 2.781 0.00 0.00 N+0 HETATM 35 C UNK 0 0.409 2.580 -2.135 0.00 0.00 C+0 HETATM 36 O UNK 0 0.417 3.137 -3.318 0.00 0.00 O+0 HETATM 37 N UNK 0 0.306 1.210 -2.103 0.00 0.00 N+0 HETATM 38 C UNK 0 1.184 0.162 -1.668 0.00 0.00 C+0 HETATM 39 C UNK 0 2.602 0.516 -1.565 0.00 0.00 C+0 HETATM 40 C UNK 0 3.586 -0.350 -1.565 0.00 0.00 C+0 HETATM 41 C UNK 0 5.003 -0.037 -1.465 0.00 0.00 C+0 HETATM 42 C UNK 0 5.471 1.347 -1.373 0.00 0.00 C+0 HETATM 43 C UNK 0 5.891 -1.028 -1.469 0.00 0.00 C+0 HETATM 44 C UNK 0 7.356 -0.797 -1.369 0.00 0.00 C+0 HETATM 45 C UNK 0 7.965 -1.482 -2.581 0.00 0.00 C+0 HETATM 46 C UNK 0 7.848 -1.525 -0.122 0.00 0.00 C+0 HETATM 47 C UNK 0 9.342 -1.333 0.062 0.00 0.00 C+0 HETATM 48 C UNK 0 9.696 0.100 0.215 0.00 0.00 C+0 HETATM 49 C UNK 0 9.739 0.704 1.460 0.00 0.00 C+0 HETATM 50 C UNK 0 10.062 2.033 1.607 0.00 0.00 C+0 HETATM 51 C UNK 0 10.349 2.775 0.468 0.00 0.00 C+0 HETATM 52 C UNK 0 10.316 2.211 -0.777 0.00 0.00 C+0 HETATM 53 C UNK 0 9.989 0.880 -0.873 0.00 0.00 C+0 HETATM 54 O UNK 0 7.477 -2.843 -0.079 0.00 0.00 O+0 HETATM 55 C UNK 0 6.655 -3.189 0.958 0.00 0.00 C+0 HETATM 56 C UNK 0 0.634 -0.495 -0.422 0.00 0.00 C+0 HETATM 57 C UNK 0 1.677 -0.734 0.621 0.00 0.00 C+0 HETATM 58 C UNK 0 -0.134 -1.735 -0.767 0.00 0.00 C+0 HETATM 59 O UNK 0 0.044 -2.175 -1.960 0.00 0.00 O+0 HETATM 60 N UNK 0 -1.000 -2.434 0.068 0.00 0.00 N+0 HETATM 61 C UNK 0 -0.743 -2.889 1.418 0.00 0.00 C+0 HETATM 62 C UNK 0 -1.290 -1.971 2.438 0.00 0.00 C+0 HETATM 63 O UNK 0 -1.906 -0.923 2.152 0.00 0.00 O+0 HETATM 64 O UNK 0 -1.130 -2.257 3.785 0.00 0.00 O+0 HETATM 65 C UNK 0 -1.366 -4.255 1.626 0.00 0.00 C+0 HETATM 66 C UNK 0 -2.772 -4.330 1.067 0.00 0.00 C+0 HETATM 67 C UNK 0 -3.648 -5.237 1.873 0.00 0.00 C+0 HETATM 68 O UNK 0 -3.556 -5.138 3.144 0.00 0.00 O+0 HETATM 69 N UNK 0 -4.547 -6.171 1.351 0.00 0.00 N+0 HETATM 70 C UNK 0 -5.175 -7.128 2.274 0.00 0.00 C+0 HETATM 71 H UNK 0 -5.629 -7.732 -1.447 0.00 0.00 H+0 HETATM 72 H UNK 0 -5.335 -8.376 0.244 0.00 0.00 H+0 HETATM 73 H UNK 0 -4.608 -3.150 -1.033 0.00 0.00 H+0 HETATM 74 H UNK 0 -6.856 -4.313 0.517 0.00 0.00 H+0 HETATM 75 H UNK 0 -8.012 -2.359 -1.418 0.00 0.00 H+0 HETATM 76 H UNK 0 -7.383 -3.964 -2.103 0.00 0.00 H+0 HETATM 77 H UNK 0 -8.586 -3.951 -0.802 0.00 0.00 H+0 HETATM 78 H UNK 0 -7.171 -0.256 0.764 0.00 0.00 H+0 HETATM 79 H UNK 0 -5.894 -1.293 -1.709 0.00 0.00 H+0 HETATM 80 H UNK 0 -6.402 0.809 -2.822 0.00 0.00 H+0 HETATM 81 H UNK 0 -7.761 -0.201 -2.363 0.00 0.00 H+0 HETATM 82 H UNK 0 -7.012 2.546 -1.229 0.00 0.00 H+0 HETATM 83 H UNK 0 -8.336 2.001 -2.241 0.00 0.00 H+0 HETATM 84 H UNK 0 -10.306 3.296 -0.322 0.00 0.00 H+0 HETATM 85 H UNK 0 -8.805 3.816 0.484 0.00 0.00 H+0 HETATM 86 H UNK 0 -9.999 2.941 1.460 0.00 0.00 H+0 HETATM 87 H UNK 0 -3.290 1.165 -2.051 0.00 0.00 H+0 HETATM 88 H UNK 0 -4.230 3.337 -1.670 0.00 0.00 H+0 HETATM 89 H UNK 0 -4.814 5.138 0.285 0.00 0.00 H+0 HETATM 90 H UNK 0 -1.893 2.030 -0.620 0.00 0.00 H+0 HETATM 91 H UNK 0 -2.381 3.171 0.642 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.425 5.538 -1.046 0.00 0.00 H+0 HETATM 93 H UNK 0 1.460 4.172 -1.355 0.00 0.00 H+0 HETATM 94 H UNK 0 1.695 2.443 0.370 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.070 2.556 0.739 0.00 0.00 H+0 HETATM 96 H UNK 0 1.358 3.700 2.263 0.00 0.00 H+0 HETATM 97 H UNK 0 0.228 4.827 1.516 0.00 0.00 H+0 HETATM 98 H UNK 0 2.059 5.565 -0.037 0.00 0.00 H+0 HETATM 99 H UNK 0 3.220 4.406 0.813 0.00 0.00 H+0 HETATM 100 H UNK 0 1.096 7.518 -0.161 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.097 7.509 1.149 0.00 0.00 H+0 HETATM 102 H UNK 0 1.946 8.028 3.797 0.00 0.00 H+0 HETATM 103 H UNK 0 2.594 9.090 2.483 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.626 0.817 -2.489 0.00 0.00 H+0 HETATM 105 H UNK 0 1.173 -0.698 -2.431 0.00 0.00 H+0 HETATM 106 H UNK 0 2.843 1.564 -1.487 0.00 0.00 H+0 HETATM 107 H UNK 0 3.282 -1.398 -1.657 0.00 0.00 H+0 HETATM 108 H UNK 0 6.390 1.567 -1.960 0.00 0.00 H+0 HETATM 109 H UNK 0 5.614 1.701 -0.327 0.00 0.00 H+0 HETATM 110 H UNK 0 4.706 2.042 -1.834 0.00 0.00 H+0 HETATM 111 H UNK 0 5.491 -2.037 -1.551 0.00 0.00 H+0 HETATM 112 H UNK 0 7.654 0.237 -1.249 0.00 0.00 H+0 HETATM 113 H UNK 0 9.042 -1.622 -2.528 0.00 0.00 H+0 HETATM 114 H UNK 0 7.407 -2.450 -2.697 0.00 0.00 H+0 HETATM 115 H UNK 0 7.751 -0.916 -3.510 0.00 0.00 H+0 HETATM 116 H UNK 0 7.366 -1.009 0.741 0.00 0.00 H+0 HETATM 117 H UNK 0 9.668 -1.810 1.036 0.00 0.00 H+0 HETATM 118 H UNK 0 9.947 -1.835 -0.719 0.00 0.00 H+0 HETATM 119 H UNK 0 9.515 0.115 2.329 0.00 0.00 H+0 HETATM 120 H UNK 0 10.094 2.503 2.597 0.00 0.00 H+0 HETATM 121 H UNK 0 10.598 3.825 0.658 0.00 0.00 H+0 HETATM 122 H UNK 0 10.545 2.821 -1.657 0.00 0.00 H+0 HETATM 123 H UNK 0 9.977 0.476 -1.888 0.00 0.00 H+0 HETATM 124 H UNK 0 5.699 -2.611 0.925 0.00 0.00 H+0 HETATM 125 H UNK 0 7.136 -3.138 1.955 0.00 0.00 H+0 HETATM 126 H UNK 0 6.358 -4.251 0.832 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.066 0.273 0.025 0.00 0.00 H+0 HETATM 128 H UNK 0 1.254 -0.765 1.652 0.00 0.00 H+0 HETATM 129 H UNK 0 2.161 -1.714 0.409 0.00 0.00 H+0 HETATM 130 H UNK 0 2.475 0.034 0.572 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.964 -2.665 -0.331 0.00 0.00 H+0 HETATM 132 H UNK 0 0.341 -3.010 1.636 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.401 -2.916 4.059 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.305 -4.504 2.689 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.748 -4.984 1.055 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.260 -3.336 1.069 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.743 -4.677 0.015 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.670 -8.128 2.200 0.00 0.00 H+0 HETATM 139 H UNK 0 -4.994 -6.805 3.333 0.00 0.00 H+0 HETATM 140 H UNK 0 -6.236 -7.287 2.057 0.00 0.00 H+0 CONECT 1 2 71 72 CONECT 2 1 3 69 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 73 CONECT 6 5 7 8 74 CONECT 7 6 75 76 77 CONECT 8 6 9 10 CONECT 9 8 CONECT 10 8 11 78 CONECT 11 10 12 16 79 CONECT 12 11 13 80 81 CONECT 13 12 14 82 83 CONECT 14 13 15 CONECT 15 14 84 85 86 CONECT 16 11 17 18 CONECT 17 16 CONECT 18 16 19 87 CONECT 19 18 20 23 88 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 89 CONECT 23 19 24 90 91 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 92 CONECT 27 26 28 35 93 CONECT 28 27 29 94 95 CONECT 29 28 30 96 97 CONECT 30 29 31 98 99 CONECT 31 30 32 CONECT 32 31 33 34 CONECT 33 32 100 101 CONECT 34 32 102 103 CONECT 35 27 36 37 CONECT 36 35 CONECT 37 35 38 104 CONECT 38 37 39 56 105 CONECT 39 38 40 106 CONECT 40 39 41 107 CONECT 41 40 42 43 CONECT 42 41 108 109 110 CONECT 43 41 44 111 CONECT 44 43 45 46 112 CONECT 45 44 113 114 115 CONECT 46 44 47 54 116 CONECT 47 46 48 117 118 CONECT 48 47 49 53 CONECT 49 48 50 119 CONECT 50 49 51 120 CONECT 51 50 52 121 CONECT 52 51 53 122 CONECT 53 52 48 123 CONECT 54 46 55 CONECT 55 54 124 125 126 CONECT 56 38 57 58 127 CONECT 57 56 128 129 130 CONECT 58 56 59 60 CONECT 59 58 CONECT 60 58 61 131 CONECT 61 60 62 65 132 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 133 CONECT 65 61 66 134 135 CONECT 66 65 67 136 137 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 2 CONECT 70 69 138 139 140 CONECT 71 1 CONECT 72 1 CONECT 73 5 CONECT 74 6 CONECT 75 7 CONECT 76 7 CONECT 77 7 CONECT 78 10 CONECT 79 11 CONECT 80 12 CONECT 81 12 CONECT 82 13 CONECT 83 13 CONECT 84 15 CONECT 85 15 CONECT 86 15 CONECT 87 18 CONECT 88 19 CONECT 89 22 CONECT 90 23 CONECT 91 23 CONECT 92 26 CONECT 93 27 CONECT 94 28 CONECT 95 28 CONECT 96 29 CONECT 97 29 CONECT 98 30 CONECT 99 30 CONECT 100 33 CONECT 101 33 CONECT 102 34 CONECT 103 34 CONECT 104 37 CONECT 105 38 CONECT 106 39 CONECT 107 40 CONECT 108 42 CONECT 109 42 CONECT 110 42 CONECT 111 43 CONECT 112 44 CONECT 113 45 CONECT 114 45 CONECT 115 45 CONECT 116 46 CONECT 117 47 CONECT 118 47 CONECT 119 49 CONECT 120 50 CONECT 121 51 CONECT 122 52 CONECT 123 53 CONECT 124 55 CONECT 125 55 CONECT 126 55 CONECT 127 56 CONECT 128 57 CONECT 129 57 CONECT 130 57 CONECT 131 60 CONECT 132 61 CONECT 133 64 CONECT 134 65 CONECT 135 65 CONECT 136 66 CONECT 137 66 CONECT 138 70 CONECT 139 70 CONECT 140 70 MASTER 0 0 0 0 0 0 0 0 140 0 282 0 END SMILES for NP0013412 ([D-Asp³]MC‐MR)[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C([H])[H])N(C(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])C(=O)O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H] INCHI for NP0013412 ([D-Asp³]MC‐MR)InChI=1S/C47H70N10O12S/c1-26(23-27(2)37(69-7)24-31-13-10-9-11-14-31)16-17-32-28(3)40(60)55-35(45(65)66)18-19-39(59)57(6)30(5)42(62)51-29(4)41(61)54-34(20-22-70-8)44(64)56-36(46(67)68)25-38(58)52-33(43(63)53-32)15-12-21-50-47(48)49/h9-11,13-14,16-17,23,27-29,32-37H,5,12,15,18-22,24-25H2,1-4,6-8H3,(H,51,62)(H,52,58)(H,53,63)(H,54,61)(H,55,60)(H,56,64)(H,65,66)(H,67,68)(H4,48,49,50)/b17-16+,26-23+/t27-,28-,29+,32-,33-,34-,35+,36+,37-/m0/s1 3D Structure for NP0013412 ([D-Asp³]MC‐MR) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C47H70N10O12S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 999.2000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 998.48954 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-8-[2-(methylsulfanyl)ethyl]-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-8-[2-(methylsulfanyl)ethyl]-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)C[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C47H70N10O12S/c1-26(23-27(2)37(69-7)24-31-13-10-9-11-14-31)16-17-32-28(3)40(60)55-35(45(65)66)18-19-39(59)57(6)30(5)42(62)51-29(4)41(61)54-34(20-22-70-8)44(64)56-36(46(67)68)25-38(58)52-33(43(63)53-32)15-12-21-50-47(48)49/h9-11,13-14,16-17,23,27-29,32-37H,5,12,15,18-22,24-25H2,1-4,6-8H3,(H,51,62)(H,52,58)(H,53,63)(H,54,61)(H,55,60)(H,56,64)(H,65,66)(H,67,68)(H4,48,49,50)/b17-16+,26-23+/t27-,28-,29+,32-,33-,34-,35+,36+,37-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SAOKRPLOVXDUIY-QTDAUVDESA-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 | NPA028754 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 146684780 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
