Showing NP-Card for Anacyclamide A9P (NP0008903)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 06:23:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:01:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0008903 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Anacyclamide A9P | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Anacyclamide A9P is found in Anabaena sp. 90. It was first documented in 2010 (PMID: 20008171). Based on a literature review very few articles have been published on 2-[(3S,6S,9S,12S,15S,18S,21S,24S,29aS)-12-(4-aminobutyl)-6-(carboxymethyl)-1,4,7,10,13,16,19,22-octahydroxy-18-[(C-hydroxycarbonimidoyl)methyl]-24-(hydroxymethyl)-3-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-15,21-bis(2-methylpropyl)-25-oxo-3H,6H,9H,12H,15H,18H,21H,24H,25H,27H,28H,29H,29aH-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-9-yl]acetic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0008903 (Anacyclamide A9P)Mrv1652307012120293D 158160 0 0 0 0 999 V2000 13.4841 -0.6991 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6227 0.3375 0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0869 1.2070 1.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3839 0.5166 0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9018 -0.3313 -0.8417 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8007 -1.1116 -0.5950 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5046 -0.7880 -0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0303 0.4926 -0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7122 0.8101 0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8066 -0.1856 0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3756 0.0148 0.7067 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5755 -0.0651 -0.5661 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8706 0.9159 -1.5653 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9563 2.3075 -1.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0747 2.8166 -1.9112 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9679 3.3142 -1.0685 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1496 4.6041 -1.8944 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1619 5.3554 -1.0850 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4082 4.5757 0.1698 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1463 3.8131 0.2688 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3206 3.6097 1.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8738 3.0561 2.4035 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8691 3.9608 1.5222 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1633 2.8975 2.2659 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9802 2.5567 3.3722 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2692 4.4826 0.3479 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8729 4.1438 -0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6754 3.8521 -1.6119 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2778 4.0560 0.0551 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7728 5.0766 1.0130 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7476 6.4979 0.5675 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4262 7.0745 0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7342 6.7643 -0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6781 2.7164 0.4858 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2177 1.7189 -0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6323 0.5781 -0.3793 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4533 1.9051 -1.1796 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5339 2.6597 -0.4886 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6885 2.8083 -1.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8966 3.3698 -0.9411 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6013 2.4363 -2.5790 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8258 0.6493 -1.7623 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8051 -0.2784 -1.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6588 -0.5535 -2.4053 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0716 -1.0476 -0.2314 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3262 -0.4548 0.4251 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6999 -1.1547 1.6955 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0008 -2.6179 1.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9584 -0.4897 2.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9725 -1.1654 0.6703 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0590 -2.1886 0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9748 -2.6569 2.0779 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1417 -2.8420 -0.0978 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9732 -3.6873 -1.0218 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6974 -4.7088 -0.1793 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5684 -5.6426 -0.9552 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6170 -4.8489 -1.6861 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4395 -5.8041 -2.4269 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.0823 -3.5604 0.5792 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3339 -4.6670 0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2908 -5.6750 0.9147 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5657 -4.8104 -1.1113 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9985 -6.0763 -1.8690 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8023 -7.2967 -1.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2704 -7.9250 -1.0172 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8734 -7.8458 -0.3742 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8656 -4.8738 -0.9091 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8383 -3.8932 -0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7368 -3.9521 -1.8036 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0386 -2.7820 0.0952 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7329 -3.1695 1.5498 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6367 -4.2772 1.8989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4359 -4.7249 1.0613 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5968 -4.8221 3.1633 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -1.5293 -0.2842 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1616 -0.2764 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4809 0.7279 0.0741 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2678 -1.5010 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5629 -1.8040 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0060 -1.6818 0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4725 -0.7635 0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6860 -0.5023 -0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1227 1.0295 2.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8932 2.2762 1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4304 0.9772 2.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7328 1.2758 0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7371 -1.0210 -1.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7287 0.3349 -1.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6792 1.3385 -0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3800 1.8238 0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0473 -0.7511 1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2385 0.9877 1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9121 -1.1063 -0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0591 0.4785 -2.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9229 3.0186 -1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1944 5.1218 -1.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5392 4.3370 -2.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1239 5.5230 -1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8011 6.3686 -0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6206 5.2023 1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2606 3.8761 0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8826 4.8572 2.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7514 3.3436 2.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2119 2.0423 1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9975 3.3915 3.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8257 5.3169 -0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9505 4.2292 -0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2388 5.0521 1.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8481 4.8555 1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1443 7.1020 1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5098 8.1927 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6617 6.9924 0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0450 6.6513 -0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8164 7.8706 -0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3545 6.4088 -1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7282 6.3831 -0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5542 2.4494 1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0782 2.6162 -1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1808 3.7206 -0.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7654 2.3110 0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8676 4.1094 -0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7906 3.0310 -1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1970 0.3910 -2.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4621 -2.0841 -0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1604 -0.6251 -0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2935 0.6086 0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9087 -0.9684 2.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4161 -2.8663 0.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0976 -3.1783 1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7901 -2.9435 2.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3085 -0.9816 3.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7562 -0.6905 1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8614 0.6030 2.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8484 -0.2962 1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6226 -2.1025 -0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6401 -2.9994 -1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3644 -4.1627 -1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2894 -4.1543 0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9401 -5.2702 0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0276 -6.3423 -1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1259 -6.2694 -0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1726 -4.1300 -2.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2696 -4.2792 -1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8600 -5.2931 -3.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8524 -6.6095 -2.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8651 -3.1568 1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8691 -3.9961 -1.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0311 -5.9898 -2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3198 -6.1281 -2.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7127 -8.3544 0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2186 -5.8940 -0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1659 -2.5757 0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0344 -2.2628 2.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7077 -3.4661 1.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5555 -5.8374 3.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4713 -1.5211 -0.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5825 -2.3136 0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8780 -2.8262 -0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 3 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 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 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 29 34 1 0 0 0 0 34 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 1 0 0 0 0 39 41 2 0 0 0 0 37 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 45 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 53 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 62 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 68 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 72 74 1 0 0 0 0 70 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 2 0 0 0 0 10 78 1 0 0 0 0 78 79 2 0 0 0 0 79 7 1 0 0 0 0 76 12 1 0 0 0 0 20 16 1 0 0 0 0 1 80 1 0 0 0 0 1 81 1 0 0 0 0 1 82 1 0 0 0 0 3 83 1 0 0 0 0 3 84 1 0 0 0 0 3 85 1 0 0 0 0 4 86 1 0 0 0 0 5 87 1 0 0 0 0 5 88 1 0 0 0 0 8 89 1 0 0 0 0 9 90 1 0 0 0 0 11 91 1 0 0 0 0 11 92 1 0 0 0 0 12 93 1 6 0 0 0 13 94 1 0 0 0 0 16 95 1 1 0 0 0 17 96 1 0 0 0 0 17 97 1 0 0 0 0 18 98 1 0 0 0 0 18 99 1 0 0 0 0 19100 1 0 0 0 0 19101 1 0 0 0 0 23102 1 1 0 0 0 24103 1 0 0 0 0 24104 1 0 0 0 0 25105 1 0 0 0 0 26106 1 0 0 0 0 29107 1 6 0 0 0 30108 1 0 0 0 0 30109 1 0 0 0 0 31110 1 1 0 0 0 32111 1 0 0 0 0 32112 1 0 0 0 0 32113 1 0 0 0 0 33114 1 0 0 0 0 33115 1 0 0 0 0 33116 1 0 0 0 0 34117 1 0 0 0 0 37118 1 6 0 0 0 38119 1 0 0 0 0 38120 1 0 0 0 0 40121 1 0 0 0 0 40122 1 0 0 0 0 42123 1 0 0 0 0 45124 1 6 0 0 0 46125 1 0 0 0 0 46126 1 0 0 0 0 47127 1 1 0 0 0 48128 1 0 0 0 0 48129 1 0 0 0 0 48130 1 0 0 0 0 49131 1 0 0 0 0 49132 1 0 0 0 0 49133 1 0 0 0 0 50134 1 0 0 0 0 53135 1 6 0 0 0 54136 1 0 0 0 0 54137 1 0 0 0 0 55138 1 0 0 0 0 55139 1 0 0 0 0 56140 1 0 0 0 0 56141 1 0 0 0 0 57142 1 0 0 0 0 57143 1 0 0 0 0 58144 1 0 0 0 0 58145 1 0 0 0 0 59146 1 0 0 0 0 62147 1 6 0 0 0 63148 1 0 0 0 0 63149 1 0 0 0 0 66150 1 0 0 0 0 67151 1 0 0 0 0 70152 1 1 0 0 0 71153 1 0 0 0 0 71154 1 0 0 0 0 74155 1 0 0 0 0 75156 1 0 0 0 0 78157 1 0 0 0 0 79158 1 0 0 0 0 M END 3D MOL for NP0008903 (Anacyclamide A9P)RDKit 3D 158160 0 0 0 0 0 0 0 0999 V2000 13.4841 -0.6991 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6227 0.3375 0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0869 1.2070 1.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3839 0.5166 0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9018 -0.3313 -0.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8007 -1.1116 -0.5950 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5046 -0.7880 -0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0303 0.4926 -0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7122 0.8101 0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8066 -0.1856 0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3756 0.0148 0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5755 -0.0651 -0.5661 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8706 0.9159 -1.5653 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9563 2.3075 -1.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0747 2.8166 -1.9112 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9679 3.3142 -1.0685 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1496 4.6041 -1.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1619 5.3554 -1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4082 4.5757 0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1463 3.8131 0.2688 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3206 3.6097 1.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8738 3.0561 2.4035 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8691 3.9608 1.5222 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1633 2.8975 2.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9802 2.5567 3.3722 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2692 4.4826 0.3479 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8729 4.1438 -0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6754 3.8521 -1.6119 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2778 4.0560 0.0551 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7728 5.0766 1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7476 6.4979 0.5675 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4262 7.0745 0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7342 6.7643 -0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6781 2.7164 0.4858 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2177 1.7189 -0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6323 0.5781 -0.3793 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4533 1.9051 -1.1796 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5339 2.6597 -0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6885 2.8083 -1.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8966 3.3698 -0.9411 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6013 2.4363 -2.5790 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8258 0.6493 -1.7623 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8051 -0.2784 -1.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6588 -0.5535 -2.4053 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0716 -1.0476 -0.2314 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3262 -0.4548 0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6999 -1.1547 1.6955 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0008 -2.6179 1.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9584 -0.4897 2.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9725 -1.1654 0.6703 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0590 -2.1886 0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9748 -2.6569 2.0779 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1417 -2.8420 -0.0978 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9732 -3.6873 -1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6974 -4.7088 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5684 -5.6426 -0.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6170 -4.8489 -1.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4395 -5.8041 -2.4269 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0823 -3.5604 0.5792 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3339 -4.6670 0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2908 -5.6750 0.9147 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5657 -4.8104 -1.1113 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9985 -6.0763 -1.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8023 -7.2967 -1.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2704 -7.9250 -1.0172 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8734 -7.8458 -0.3742 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8656 -4.8738 -0.9091 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8383 -3.8932 -0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7368 -3.9521 -1.8036 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0386 -2.7820 0.0952 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7329 -3.1695 1.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6367 -4.2772 1.8989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4359 -4.7249 1.0613 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5968 -4.8221 3.1633 O 0 0 0 0 0 0 0 0 0 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0 0 0 -1.7127 -8.3544 0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2186 -5.8940 -0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1659 -2.5757 0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0344 -2.2628 2.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7077 -3.4661 1.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5555 -5.8374 3.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4713 -1.5211 -0.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5825 -2.3136 0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8780 -2.8262 -0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 3 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 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 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 29 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 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98 1 0 0 0 0 18 99 1 0 0 0 0 19100 1 0 0 0 0 19101 1 0 0 0 0 23102 1 1 0 0 0 24103 1 0 0 0 0 24104 1 0 0 0 0 25105 1 0 0 0 0 26106 1 0 0 0 0 29107 1 6 0 0 0 30108 1 0 0 0 0 30109 1 0 0 0 0 31110 1 1 0 0 0 32111 1 0 0 0 0 32112 1 0 0 0 0 32113 1 0 0 0 0 33114 1 0 0 0 0 33115 1 0 0 0 0 33116 1 0 0 0 0 34117 1 0 0 0 0 37118 1 6 0 0 0 38119 1 0 0 0 0 38120 1 0 0 0 0 40121 1 0 0 0 0 40122 1 0 0 0 0 42123 1 0 0 0 0 45124 1 6 0 0 0 46125 1 0 0 0 0 46126 1 0 0 0 0 47127 1 1 0 0 0 48128 1 0 0 0 0 48129 1 0 0 0 0 48130 1 0 0 0 0 49131 1 0 0 0 0 49132 1 0 0 0 0 49133 1 0 0 0 0 50134 1 0 0 0 0 53135 1 6 0 0 0 54136 1 0 0 0 0 54137 1 0 0 0 0 55138 1 0 0 0 0 55139 1 0 0 0 0 56140 1 0 0 0 0 56141 1 0 0 0 0 57142 1 0 0 0 0 57143 1 0 0 0 0 58144 1 0 0 0 0 58145 1 0 0 0 0 59146 1 0 0 0 0 62147 1 6 0 0 0 63148 1 0 0 0 0 63149 1 0 0 0 0 66150 1 0 0 0 0 67151 1 0 0 0 0 70152 1 1 0 0 0 71153 1 0 0 0 0 71154 1 0 0 0 0 74155 1 0 0 0 0 75156 1 0 0 0 0 78157 1 0 0 0 0 79158 1 0 0 0 0 M END > <DATABASE_ID> NP0008903 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C([H])([H])[C@]1([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])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])=C1[H])C([H])([H])C(=O)O[H] > <INCHI_IDENTIFIER> InChI=1S/C52H79N11O16/c1-27(2)16-19-79-31-14-12-30(13-15-31)22-35-47(73)59-38(25-43(68)69)50(76)60-37(24-42(66)67)49(75)55-32(10-7-8-17-53)44(70)56-33(20-28(3)4)45(71)58-36(23-41(54)65)48(74)57-34(21-29(5)6)46(72)62-39(26-64)52(78)63-18-9-11-40(63)51(77)61-35/h12-16,28-29,32-40,64H,7-11,17-26,53H2,1-6H3,(H2,54,65)(H,55,75)(H,56,70)(H,57,74)(H,58,71)(H,59,73)(H,60,76)(H,61,77)(H,62,72)(H,66,67)(H,68,69)/t32-,33-,34-,35-,36-,37-,38-,39-,40-/m0/s1 > <INCHI_KEY> AJQSPEKZRLZWLQ-LCQMPJFHSA-N > <FORMULA> C52H79N11O16 > <MOLECULAR_WEIGHT> 1114.265 > <EXACT_MASS> 1113.570625508 > <JCHEM_ACCEPTOR_COUNT> 17 > <JCHEM_ATOM_COUNT> 158 > <JCHEM_AVERAGE_POLARIZABILITY> 116.58056105122058 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 13 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-[(3S,6S,9S,12S,15S,18S,21S,24S,29aS)-12-(4-aminobutyl)-18-(carbamoylmethyl)-6-(carboxymethyl)-24-(hydroxymethyl)-3-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-15,21-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25-nonaoxo-octacosahydro-1H-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-9-yl]acetic acid > <ALOGPS_LOGP> -2.19 > <JCHEM_LOGP> -5.740494702294524 > <ALOGPS_LOGS> -3.87 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 3.8890422426442504 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.2358671943387765 > <JCHEM_PKA_STRONGEST_BASIC> 10.174212023248476 > <JCHEM_POLAR_SURFACE_AREA> 426.2799999999999 > <JCHEM_REFRACTIVITY> 279.6976000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 20 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.52e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> [(3S,6S,9S,12S,15S,18S,21S,24S,29aS)-12-(4-aminobutyl)-18-(carbamoylmethyl)-6-(carboxymethyl)-24-(hydroxymethyl)-3-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-15,21-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25-nonaoxo-icosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-9-yl]acetic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0008903 (Anacyclamide A9P)RDKit 3D 158160 0 0 0 0 0 0 0 0999 V2000 13.4841 -0.6991 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6227 0.3375 0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0869 1.2070 1.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3839 0.5166 0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9018 -0.3313 -0.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8007 -1.1116 -0.5950 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5046 -0.7880 -0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0303 0.4926 -0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7122 0.8101 0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8066 -0.1856 0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3756 0.0148 0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5755 -0.0651 -0.5661 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8706 0.9159 -1.5653 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9563 2.3075 -1.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0747 2.8166 -1.9112 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9679 3.3142 -1.0685 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1496 4.6041 -1.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1619 5.3554 -1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4082 4.5757 0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1463 3.8131 0.2688 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3206 3.6097 1.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8738 3.0561 2.4035 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8691 3.9608 1.5222 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1633 2.8975 2.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9802 2.5567 3.3722 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2692 4.4826 0.3479 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8729 4.1438 -0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6754 3.8521 -1.6119 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2778 4.0560 0.0551 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7728 5.0766 1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7476 6.4979 0.5675 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4262 7.0745 0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7342 6.7643 -0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6781 2.7164 0.4858 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2177 1.7189 -0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6323 0.5781 -0.3793 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4533 1.9051 -1.1796 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5339 2.6597 -0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6885 2.8083 -1.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8966 3.3698 -0.9411 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6013 2.4363 -2.5790 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8258 0.6493 -1.7623 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8051 -0.2784 -1.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6588 -0.5535 -2.4053 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0716 -1.0476 -0.2314 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3262 -0.4548 0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6999 -1.1547 1.6955 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0008 -2.6179 1.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9584 -0.4897 2.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9725 -1.1654 0.6703 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0590 -2.1886 0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9748 -2.6569 2.0779 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1417 -2.8420 -0.0978 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9732 -3.6873 -1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6974 -4.7088 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5684 -5.6426 -0.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6170 -4.8489 -1.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4395 -5.8041 -2.4269 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0823 -3.5604 0.5792 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3339 -4.6670 0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2908 -5.6750 0.9147 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5657 -4.8104 -1.1113 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9985 -6.0763 -1.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8023 -7.2967 -1.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2704 -7.9250 -1.0172 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8734 -7.8458 -0.3742 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8656 -4.8738 -0.9091 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8383 -3.8932 -0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7368 -3.9521 -1.8036 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0386 -2.7820 0.0952 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7329 -3.1695 1.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6367 -4.2772 1.8989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4359 -4.7249 1.0613 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5968 -4.8221 3.1633 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -1.5293 -0.2842 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1616 -0.2764 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4809 0.7279 0.0741 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2678 -1.5010 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5629 -1.8040 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0060 -1.6818 0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4725 -0.7635 0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6860 -0.5023 -0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1227 1.0295 2.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8932 2.2762 1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4304 0.9772 2.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7328 1.2758 0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7371 -1.0210 -1.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7287 0.3349 -1.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6792 1.3385 -0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3800 1.8238 0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0473 -0.7511 1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2385 0.9877 1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9121 -1.1063 -0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0591 0.4785 -2.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9229 3.0186 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C+0 HETATM 4 C UNK 0 11.384 0.517 0.269 0.00 0.00 C+0 HETATM 5 C UNK 0 10.902 -0.331 -0.842 0.00 0.00 C+0 HETATM 6 O UNK 0 9.801 -1.112 -0.595 0.00 0.00 O+0 HETATM 7 C UNK 0 8.505 -0.788 -0.280 0.00 0.00 C+0 HETATM 8 C UNK 0 8.030 0.493 -0.166 0.00 0.00 C+0 HETATM 9 C UNK 0 6.712 0.810 0.156 0.00 0.00 C+0 HETATM 10 C UNK 0 5.807 -0.186 0.379 0.00 0.00 C+0 HETATM 11 C UNK 0 4.376 0.015 0.707 0.00 0.00 C+0 HETATM 12 C UNK 0 3.575 -0.065 -0.566 0.00 0.00 C+0 HETATM 13 N UNK 0 3.871 0.916 -1.565 0.00 0.00 N+0 HETATM 14 C UNK 0 3.956 2.308 -1.510 0.00 0.00 C+0 HETATM 15 O UNK 0 5.075 2.817 -1.911 0.00 0.00 O+0 HETATM 16 C UNK 0 2.968 3.314 -1.069 0.00 0.00 C+0 HETATM 17 C UNK 0 3.150 4.604 -1.894 0.00 0.00 C+0 HETATM 18 C UNK 0 4.162 5.355 -1.085 0.00 0.00 C+0 HETATM 19 C UNK 0 4.408 4.576 0.170 0.00 0.00 C+0 HETATM 20 N UNK 0 3.146 3.813 0.269 0.00 0.00 N+0 HETATM 21 C UNK 0 2.321 3.610 1.380 0.00 0.00 C+0 HETATM 22 O UNK 0 2.874 3.056 2.404 0.00 0.00 O+0 HETATM 23 C UNK 0 0.869 3.961 1.522 0.00 0.00 C+0 HETATM 24 C UNK 0 0.163 2.898 2.266 0.00 0.00 C+0 HETATM 25 O UNK 0 0.980 2.557 3.372 0.00 0.00 O+0 HETATM 26 N UNK 0 0.269 4.483 0.348 0.00 0.00 N+0 HETATM 27 C UNK 0 -0.873 4.144 -0.362 0.00 0.00 C+0 HETATM 28 O UNK 0 -0.675 3.852 -1.612 0.00 0.00 O+0 HETATM 29 C UNK 0 -2.278 4.056 0.055 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.773 5.077 1.013 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.748 6.498 0.568 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.426 7.074 0.214 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.734 6.764 -0.560 0.00 0.00 C+0 HETATM 34 N UNK 0 -2.678 2.716 0.486 0.00 0.00 N+0 HETATM 35 C UNK 0 -3.218 1.719 -0.336 0.00 0.00 C+0 HETATM 36 O UNK 0 -2.632 0.578 -0.379 0.00 0.00 O+0 HETATM 37 C UNK 0 -4.453 1.905 -1.180 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.534 2.660 -0.489 0.00 0.00 C+0 HETATM 39 C UNK 0 -6.689 2.808 -1.397 0.00 0.00 C+0 HETATM 40 N UNK 0 -7.897 3.370 -0.941 0.00 0.00 N+0 HETATM 41 O UNK 0 -6.601 2.436 -2.579 0.00 0.00 O+0 HETATM 42 N UNK 0 -4.826 0.649 -1.762 0.00 0.00 N+0 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HETATM 62 C UNK 0 -0.566 -4.810 -1.111 0.00 0.00 C+0 HETATM 63 C UNK 0 -0.999 -6.076 -1.869 0.00 0.00 C+0 HETATM 64 C UNK 0 -0.802 -7.297 -1.098 0.00 0.00 C+0 HETATM 65 O UNK 0 0.270 -7.925 -1.017 0.00 0.00 O+0 HETATM 66 O UNK 0 -1.873 -7.846 -0.374 0.00 0.00 O+0 HETATM 67 N UNK 0 0.866 -4.874 -0.909 0.00 0.00 N+0 HETATM 68 C UNK 0 1.838 -3.893 -0.857 0.00 0.00 C+0 HETATM 69 O UNK 0 2.737 -3.952 -1.804 0.00 0.00 O+0 HETATM 70 C UNK 0 2.039 -2.782 0.095 0.00 0.00 C+0 HETATM 71 C UNK 0 1.733 -3.170 1.550 0.00 0.00 C+0 HETATM 72 C UNK 0 2.637 -4.277 1.899 0.00 0.00 C+0 HETATM 73 O UNK 0 3.436 -4.725 1.061 0.00 0.00 O+0 HETATM 74 O UNK 0 2.597 -4.822 3.163 0.00 0.00 O+0 HETATM 75 N UNK 0 1.475 -1.529 -0.284 0.00 0.00 N+0 HETATM 76 C UNK 0 2.162 -0.276 -0.253 0.00 0.00 C+0 HETATM 77 O UNK 0 1.481 0.728 0.074 0.00 0.00 O+0 HETATM 78 C UNK 0 6.268 -1.501 0.268 0.00 0.00 C+0 HETATM 79 C UNK 0 7.563 -1.804 -0.048 0.00 0.00 C+0 HETATM 80 H UNK 0 13.006 -1.682 0.268 0.00 0.00 H+0 HETATM 81 H UNK 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0.00 H+0 HETATM 101 H UNK 0 5.261 3.876 0.087 0.00 0.00 H+0 HETATM 102 H UNK 0 0.883 4.857 2.252 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.751 3.344 2.773 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.212 2.042 1.721 0.00 0.00 H+0 HETATM 105 H UNK 0 0.998 3.392 3.927 0.00 0.00 H+0 HETATM 106 H UNK 0 0.826 5.317 -0.065 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.950 4.229 -0.874 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.239 5.052 1.995 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.848 4.856 1.285 0.00 0.00 H+0 HETATM 110 H UNK 0 -3.144 7.102 1.443 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.510 8.193 0.015 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.662 6.992 0.985 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.045 6.651 -0.737 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.816 7.871 -0.632 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.354 6.409 -1.530 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.728 6.383 -0.303 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.554 2.449 1.515 0.00 0.00 H+0 HETATM 118 H UNK 0 -4.078 2.616 -1.991 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.181 3.721 -0.327 0.00 0.00 H+0 HETATM 120 H UNK 0 -5.765 2.311 0.522 0.00 0.00 H+0 HETATM 121 H UNK 0 -7.868 4.109 -0.214 0.00 0.00 H+0 HETATM 122 H UNK 0 -8.791 3.031 -1.342 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.197 0.391 -2.614 0.00 0.00 H+0 HETATM 124 H UNK 0 -6.462 -2.084 -0.532 0.00 0.00 H+0 HETATM 125 H UNK 0 -8.160 -0.625 -0.325 0.00 0.00 H+0 HETATM 126 H UNK 0 -7.293 0.609 0.585 0.00 0.00 H+0 HETATM 127 H UNK 0 -6.909 -0.968 2.457 0.00 0.00 H+0 HETATM 128 H UNK 0 -8.416 -2.866 0.547 0.00 0.00 H+0 HETATM 129 H UNK 0 -7.098 -3.178 1.815 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.790 -2.943 2.271 0.00 0.00 H+0 HETATM 131 H UNK 0 -9.309 -0.982 3.147 0.00 0.00 H+0 HETATM 132 H UNK 0 -9.756 -0.691 1.449 0.00 0.00 H+0 HETATM 133 H UNK 0 -8.861 0.603 2.303 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.848 -0.296 1.298 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.623 -2.103 -0.757 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.640 -2.999 -1.576 0.00 0.00 H+0 HETATM 137 H UNK 0 -3.364 -4.163 -1.821 0.00 0.00 H+0 HETATM 138 H UNK 0 -5.289 -4.154 0.580 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.940 -5.270 0.411 0.00 0.00 H+0 HETATM 140 H UNK 0 -5.028 -6.342 -1.588 0.00 0.00 H+0 HETATM 141 H UNK 0 -6.126 -6.269 -0.197 0.00 0.00 H+0 HETATM 142 H UNK 0 -6.173 -4.130 -2.407 0.00 0.00 H+0 HETATM 143 H UNK 0 -7.270 -4.279 -1.011 0.00 0.00 H+0 HETATM 144 H UNK 0 -7.860 -5.293 -3.224 0.00 0.00 H+0 HETATM 145 H UNK 0 -6.852 -6.609 -2.664 0.00 0.00 H+0 HETATM 146 H UNK 0 -1.865 -3.157 1.552 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.869 -3.996 -1.839 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.031 -5.990 -2.200 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.320 -6.128 -2.777 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.713 -8.354 0.484 0.00 0.00 H+0 HETATM 151 H UNK 0 1.219 -5.894 -0.785 0.00 0.00 H+0 HETATM 152 H UNK 0 3.166 -2.576 0.171 0.00 0.00 H+0 HETATM 153 H UNK 0 2.034 -2.263 2.132 0.00 0.00 H+0 HETATM 154 H UNK 0 0.708 -3.466 1.723 0.00 0.00 H+0 HETATM 155 H UNK 0 2.555 -5.837 3.234 0.00 0.00 H+0 HETATM 156 H UNK 0 0.471 -1.521 -0.611 0.00 0.00 H+0 HETATM 157 H UNK 0 5.582 -2.314 0.439 0.00 0.00 H+0 HETATM 158 H UNK 0 7.878 -2.826 -0.125 0.00 0.00 H+0 CONECT 1 2 80 81 82 CONECT 2 1 3 4 CONECT 3 2 83 84 85 CONECT 4 2 5 86 CONECT 5 4 6 87 88 CONECT 6 5 7 CONECT 7 6 8 79 CONECT 8 7 9 89 CONECT 9 8 10 90 CONECT 10 9 11 78 CONECT 11 10 12 91 92 CONECT 12 11 13 76 93 CONECT 13 12 14 94 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 20 95 CONECT 17 16 18 96 97 CONECT 18 17 19 98 99 CONECT 19 18 20 100 101 CONECT 20 19 21 16 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 26 102 CONECT 24 23 25 103 104 CONECT 25 24 105 CONECT 26 23 27 106 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 34 107 CONECT 30 29 31 108 109 CONECT 31 30 32 33 110 CONECT 32 31 111 112 113 CONECT 33 31 114 115 116 CONECT 34 29 35 117 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 42 118 CONECT 38 37 39 119 120 CONECT 39 38 40 41 CONECT 40 39 121 122 CONECT 41 39 CONECT 42 37 43 123 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 50 124 CONECT 46 45 47 125 126 CONECT 47 46 48 49 127 CONECT 48 47 128 129 130 CONECT 49 47 131 132 133 CONECT 50 45 51 134 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 59 135 CONECT 54 53 55 136 137 CONECT 55 54 56 138 139 CONECT 56 55 57 140 141 CONECT 57 56 58 142 143 CONECT 58 57 144 145 CONECT 59 53 60 146 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 67 147 CONECT 63 62 64 148 149 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 150 CONECT 67 62 68 151 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 75 152 CONECT 71 70 72 153 154 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 155 CONECT 75 70 76 156 CONECT 76 75 77 12 CONECT 77 76 CONECT 78 10 79 157 CONECT 79 78 7 158 CONECT 80 1 CONECT 81 1 CONECT 82 1 CONECT 83 3 CONECT 84 3 CONECT 85 3 CONECT 86 4 CONECT 87 5 CONECT 88 5 CONECT 89 8 CONECT 90 9 CONECT 91 11 CONECT 92 11 CONECT 93 12 CONECT 94 13 CONECT 95 16 CONECT 96 17 CONECT 97 17 CONECT 98 18 CONECT 99 18 CONECT 100 19 CONECT 101 19 CONECT 102 23 CONECT 103 24 CONECT 104 24 CONECT 105 25 CONECT 106 26 CONECT 107 29 CONECT 108 30 CONECT 109 30 CONECT 110 31 CONECT 111 32 CONECT 112 32 CONECT 113 32 CONECT 114 33 CONECT 115 33 CONECT 116 33 CONECT 117 34 CONECT 118 37 CONECT 119 38 CONECT 120 38 CONECT 121 40 CONECT 122 40 CONECT 123 42 CONECT 124 45 CONECT 125 46 CONECT 126 46 CONECT 127 47 CONECT 128 48 CONECT 129 48 CONECT 130 48 CONECT 131 49 CONECT 132 49 CONECT 133 49 CONECT 134 50 CONECT 135 53 CONECT 136 54 CONECT 137 54 CONECT 138 55 CONECT 139 55 CONECT 140 56 CONECT 141 56 CONECT 142 57 CONECT 143 57 CONECT 144 58 CONECT 145 58 CONECT 146 59 CONECT 147 62 CONECT 148 63 CONECT 149 63 CONECT 150 66 CONECT 151 67 CONECT 152 70 CONECT 153 71 CONECT 154 71 CONECT 155 74 CONECT 156 75 CONECT 157 78 CONECT 158 79 MASTER 0 0 0 0 0 0 0 0 158 0 320 0 END SMILES for NP0008903 (Anacyclamide A9P)[H]OC(=O)C([H])([H])[C@]1([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])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])=C1[H])C([H])([H])C(=O)O[H] INCHI for NP0008903 (Anacyclamide A9P)InChI=1S/C52H79N11O16/c1-27(2)16-19-79-31-14-12-30(13-15-31)22-35-47(73)59-38(25-43(68)69)50(76)60-37(24-42(66)67)49(75)55-32(10-7-8-17-53)44(70)56-33(20-28(3)4)45(71)58-36(23-41(54)65)48(74)57-34(21-29(5)6)46(72)62-39(26-64)52(78)63-18-9-11-40(63)51(77)61-35/h12-16,28-29,32-40,64H,7-11,17-26,53H2,1-6H3,(H2,54,65)(H,55,75)(H,56,70)(H,57,74)(H,58,71)(H,59,73)(H,60,76)(H,61,77)(H,62,72)(H,66,67)(H,68,69)/t32-,33-,34-,35-,36-,37-,38-,39-,40-/m0/s1 3D Structure for NP0008903 (Anacyclamide A9P) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C52H79N11O16 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1114.2650 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1113.57063 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-[(3S,6S,9S,12S,15S,18S,21S,24S,29aS)-12-(4-aminobutyl)-18-(carbamoylmethyl)-6-(carboxymethyl)-24-(hydroxymethyl)-3-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-15,21-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25-nonaoxo-octacosahydro-1H-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-9-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [(3S,6S,9S,12S,15S,18S,21S,24S,29aS)-12-(4-aminobutyl)-18-(carbamoylmethyl)-6-(carboxymethyl)-24-(hydroxymethyl)-3-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-15,21-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25-nonaoxo-icosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-9-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC2=CC=C(OCC=C(C)C)C=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C52H79N11O16/c1-27(2)16-19-79-31-14-12-30(13-15-31)22-35-47(73)59-38(25-43(68)69)50(76)60-37(24-42(66)67)49(75)55-32(10-7-8-17-53)44(70)56-33(20-28(3)4)45(71)58-36(23-41(54)65)48(74)57-34(21-29(5)6)46(72)62-39(26-64)52(78)63-18-9-11-40(63)51(77)61-35/h12-16,28-29,32-40,64H,7-11,17-26,53H2,1-6H3,(H2,54,65)(H,55,75)(H,56,70)(H,57,74)(H,58,71)(H,59,73)(H,60,76)(H,61,77)(H,62,72)(H,66,67)(H,68,69)/t32-,33-,34-,35-,36-,37-,38-,39-,40-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | AJQSPEKZRLZWLQ-LCQMPJFHSA-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 | NPA028847 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 146684864 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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