Showing NP-Card for Lajollamycin D (NP0013269)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 22:41:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:14:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0013269 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Lajollamycin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Lajollamycin D is found in Streptomyces sp. It was first documented in 2014 (PMID: 25211234). Based on a literature review very few articles have been published on (3R,4Z,6E,8E,10E)-3-hydroxy-N-[(2E,4E,6R,7R,9S)-6-hydroxy-9-[(1R,4S,7R,8S)-8-hydroxy-1,5,7-trimethyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]Octan-8-yl]-9-methoxy-7-methylnona-2,4-dien-1-yl]-2,2,4,10-tetramethyl-11-nitrododeca-4,6,8,10-tetraenimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0013269 (Lajollamycin D)Mrv1652307042106563D 102103 0 0 0 0 999 V2000 -6.8476 1.1709 3.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2808 0.1813 2.4136 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8296 0.2899 1.0506 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8076 -0.7358 0.8499 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0564 -1.0988 -0.3057 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8478 -1.6301 -1.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0806 -0.1290 -0.9010 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6582 1.0667 -1.3251 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8318 0.0935 -0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7635 -0.6634 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5799 -0.2901 0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5192 -1.0066 0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6987 -0.5303 1.5282 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7527 -0.2740 0.6624 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7829 -0.0254 -0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4708 -0.7849 -0.9063 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1992 1.4388 -0.3090 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4024 1.8618 1.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0821 2.2504 -0.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5169 1.6270 -0.9609 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7892 2.9862 -1.0758 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8195 0.9060 -2.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8861 0.9193 -3.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9916 0.2633 -2.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0256 0.2369 -1.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1832 -0.4115 -1.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1695 -0.3935 -0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3455 -0.9595 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2263 -0.8452 0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7369 -0.0360 1.9612 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3944 -1.3783 0.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9511 -2.1872 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2116 -1.2350 2.0760 N 0 3 0 0 0 4 0 0 0 0 0 0 14.8970 -0.2389 2.2695 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1323 -2.3036 2.9363 O 0 5 0 0 0 1 0 0 0 0 0 0 -7.9885 0.3519 0.1883 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6146 0.5247 -1.1535 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6960 1.7143 0.5352 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8807 2.8756 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9245 1.5574 -0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6798 2.5138 -0.6748 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0558 0.1994 -0.6758 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.8818 -0.3733 -1.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1317 -0.5080 0.2539 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.8684 -0.6885 1.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9075 -0.2603 2.6904 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6023 -1.6477 0.8147 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3391 -1.9037 0.1350 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6947 -3.0086 0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7360 1.2407 3.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2939 2.1421 2.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2743 0.9462 4.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2985 1.3170 1.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2603 -1.7065 1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0579 -0.5508 1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3885 -1.9867 -0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8263 -1.9713 -1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8055 -0.9543 -2.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3177 -2.5645 -1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7525 -0.6170 -1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4852 1.2471 -2.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7894 1.0219 0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7647 -1.5668 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5840 0.6403 1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5813 -1.9312 0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3213 0.3727 2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 -1.3472 2.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8244 -1.6049 0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4774 1.8740 1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8946 2.8178 1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9395 1.1276 1.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4403 3.1164 -1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3615 1.6202 -1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4990 2.7690 -0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3065 1.3139 -0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7328 3.1487 -1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2755 1.8385 -3.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2826 0.0297 -3.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5118 1.0889 -4.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1522 -0.2682 -3.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9407 0.7734 -0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3748 -0.9504 -2.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9052 0.1711 0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6347 -1.5122 -1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4190 0.9805 1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5165 0.0994 2.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8244 -0.5605 2.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4483 -3.1861 -0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0343 -2.2486 -0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6914 -1.7560 -1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3047 0.1813 -1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0708 1.7168 1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2616 3.2692 0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2323 2.6005 -0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5589 3.7366 -0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3210 0.3992 -2.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2694 -1.0110 -2.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6219 -1.0326 -1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6042 -2.2330 -0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3537 -2.7504 1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4803 -3.7953 1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9120 -3.5669 0.2870 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 17 15 1 1 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 3 36 1 0 0 0 0 36 37 1 6 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 1 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 44 36 1 0 0 0 0 48 44 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 3 53 1 1 0 0 0 4 54 1 0 0 0 0 4 55 1 0 0 0 0 5 56 1 1 0 0 0 6 57 1 0 0 0 0 6 58 1 0 0 0 0 6 59 1 0 0 0 0 7 60 1 6 0 0 0 8 61 1 0 0 0 0 9 62 1 0 0 0 0 10 63 1 0 0 0 0 11 64 1 0 0 0 0 12 65 1 0 0 0 0 13 66 1 0 0 0 0 13 67 1 0 0 0 0 14 68 1 0 0 0 0 18 69 1 0 0 0 0 18 70 1 0 0 0 0 18 71 1 0 0 0 0 19 72 1 0 0 0 0 19 73 1 0 0 0 0 19 74 1 0 0 0 0 20 75 1 1 0 0 0 21 76 1 0 0 0 0 23 77 1 0 0 0 0 23 78 1 0 0 0 0 23 79 1 0 0 0 0 24 80 1 0 0 0 0 25 81 1 0 0 0 0 26 82 1 0 0 0 0 27 83 1 0 0 0 0 28 84 1 0 0 0 0 30 85 1 0 0 0 0 30 86 1 0 0 0 0 30 87 1 0 0 0 0 32 88 1 0 0 0 0 32 89 1 0 0 0 0 32 90 1 0 0 0 0 37 91 1 0 0 0 0 38 92 1 1 0 0 0 39 93 1 0 0 0 0 39 94 1 0 0 0 0 39 95 1 0 0 0 0 43 96 1 0 0 0 0 43 97 1 0 0 0 0 43 98 1 0 0 0 0 48 99 1 6 0 0 0 49100 1 0 0 0 0 49101 1 0 0 0 0 49102 1 0 0 0 0 M CHG 2 33 1 35 -1 M END 3D MOL for NP0013269 (Lajollamycin D)RDKit 3D 102103 0 0 0 0 0 0 0 0999 V2000 -6.8476 1.1709 3.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2808 0.1813 2.4136 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8296 0.2899 1.0506 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8076 -0.7358 0.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0564 -1.0988 -0.3057 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8478 -1.6301 -1.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0806 -0.1290 -0.9010 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6582 1.0667 -1.3251 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8318 0.0935 -0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7635 -0.6634 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5799 -0.2901 0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5192 -1.0066 0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6987 -0.5303 1.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7527 -0.2740 0.6624 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7829 -0.0254 -0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4708 -0.7849 -0.9063 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1992 1.4388 -0.3090 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4024 1.8618 1.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0821 2.2504 -0.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5169 1.6270 -0.9609 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7892 2.9862 -1.0758 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8195 0.9060 -2.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8861 0.9193 -3.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9916 0.2633 -2.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0256 0.2369 -1.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1832 -0.4115 -1.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1695 -0.3935 -0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3455 -0.9595 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2263 -0.8452 0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7369 -0.0360 1.9612 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3944 -1.3783 0.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9511 -2.1872 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2116 -1.2350 2.0760 N 0 0 0 0 0 4 0 0 0 0 0 0 14.8970 -0.2389 2.2695 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1323 -2.3036 2.9363 O 0 0 0 0 0 1 0 0 0 0 0 0 -7.9885 0.3519 0.1883 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6146 0.5247 -1.1535 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6960 1.7143 0.5352 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8807 2.8756 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9245 1.5574 -0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6798 2.5138 -0.6748 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0558 0.1994 -0.6758 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.8818 -0.3733 -1.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1317 -0.5080 0.2539 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.8684 -0.6885 1.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9075 -0.2603 2.6904 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6023 -1.6477 0.8147 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3391 -1.9037 0.1350 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6947 -3.0086 0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7360 1.2407 3.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2939 2.1421 2.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2743 0.9462 4.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2985 1.3170 1.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2603 -1.7065 1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0579 -0.5508 1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3885 -1.9867 -0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8263 -1.9713 -1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8055 -0.9543 -2.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3177 -2.5645 -1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7525 -0.6170 -1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4852 1.2471 -2.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7894 1.0219 0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7647 -1.5668 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5840 0.6403 1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5813 -1.9312 0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3213 0.3727 2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 -1.3472 2.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8244 -1.6049 0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4774 1.8740 1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8946 2.8178 1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9395 1.1276 1.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4403 3.1164 -1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3615 1.6202 -1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4990 2.7690 -0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3065 1.3139 -0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7328 3.1487 -1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2755 1.8385 -3.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2826 0.0297 -3.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5118 1.0889 -4.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1522 -0.2682 -3.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9407 0.7734 -0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3748 -0.9504 -2.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9052 0.1711 0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6347 -1.5122 -1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4190 0.9805 1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5165 0.0994 2.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8244 -0.5605 2.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4483 -3.1861 -0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0343 -2.2486 -0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6914 -1.7560 -1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3047 0.1813 -1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0708 1.7168 1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2616 3.2692 0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2323 2.6005 -0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5589 3.7366 -0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3210 0.3992 -2.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2694 -1.0110 -2.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6219 -1.0326 -1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6042 -2.2330 -0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3537 -2.7504 1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4803 -3.7953 1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9120 -3.5669 0.2870 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 5 7 1 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 17 15 1 1 17 18 1 0 17 19 1 0 17 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 29 31 2 0 31 32 1 0 31 33 1 0 33 34 2 0 33 35 1 0 3 36 1 0 36 37 1 6 36 38 1 0 38 39 1 0 38 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 42 44 1 0 44 45 1 1 45 46 2 0 45 47 1 0 47 48 1 0 48 49 1 0 44 36 1 0 48 44 1 0 1 50 1 0 1 51 1 0 1 52 1 0 3 53 1 1 4 54 1 0 4 55 1 0 5 56 1 1 6 57 1 0 6 58 1 0 6 59 1 0 7 60 1 6 8 61 1 0 9 62 1 0 10 63 1 0 11 64 1 0 12 65 1 0 13 66 1 0 13 67 1 0 14 68 1 0 18 69 1 0 18 70 1 0 18 71 1 0 19 72 1 0 19 73 1 0 19 74 1 0 20 75 1 1 21 76 1 0 23 77 1 0 23 78 1 0 23 79 1 0 24 80 1 0 25 81 1 0 26 82 1 0 27 83 1 0 28 84 1 0 30 85 1 0 30 86 1 0 30 87 1 0 32 88 1 0 32 89 1 0 32 90 1 0 37 91 1 0 38 92 1 1 39 93 1 0 39 94 1 0 39 95 1 0 43 96 1 0 43 97 1 0 43 98 1 0 48 99 1 6 49100 1 0 49101 1 0 49102 1 0 M CHG 2 33 1 35 -1 M END 3D SDF for NP0013269 (Lajollamycin D)Mrv1652307042106563D 102103 0 0 0 0 999 V2000 -6.8476 1.1709 3.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2808 0.1813 2.4136 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8296 0.2899 1.0506 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8076 -0.7358 0.8499 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0564 -1.0988 -0.3057 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8478 -1.6301 -1.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0806 -0.1290 -0.9010 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6582 1.0667 -1.3251 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8318 0.0935 -0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7635 -0.6634 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5799 -0.2901 0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5192 -1.0066 0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6987 -0.5303 1.5282 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7527 -0.2740 0.6624 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7829 -0.0254 -0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4708 -0.7849 -0.9063 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1992 1.4388 -0.3090 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4024 1.8618 1.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0821 2.2504 -0.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5169 1.6270 -0.9609 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7892 2.9862 -1.0758 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8195 0.9060 -2.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8861 0.9193 -3.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9916 0.2633 -2.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0256 0.2369 -1.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1832 -0.4115 -1.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1695 -0.3935 -0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3455 -0.9595 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2263 -0.8452 0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7369 -0.0360 1.9612 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3944 -1.3783 0.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9511 -2.1872 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2116 -1.2350 2.0760 N 0 3 0 0 0 4 0 0 0 0 0 0 14.8970 -0.2389 2.2695 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1323 -2.3036 2.9363 O 0 5 0 0 0 1 0 0 0 0 0 0 -7.9885 0.3519 0.1883 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6146 0.5247 -1.1535 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6960 1.7143 0.5352 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8807 2.8756 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9245 1.5574 -0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6798 2.5138 -0.6748 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0558 0.1994 -0.6758 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.8818 -0.3733 -1.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1317 -0.5080 0.2539 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.8684 -0.6885 1.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9075 -0.2603 2.6904 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6023 -1.6477 0.8147 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3391 -1.9037 0.1350 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6947 -3.0086 0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7360 1.2407 3.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2939 2.1421 2.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2743 0.9462 4.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2985 1.3170 1.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2603 -1.7065 1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0579 -0.5508 1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3885 -1.9867 -0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8263 -1.9713 -1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8055 -0.9543 -2.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3177 -2.5645 -1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7525 -0.6170 -1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4852 1.2471 -2.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7894 1.0219 0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7647 -1.5668 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5840 0.6403 1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5813 -1.9312 0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3213 0.3727 2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 -1.3472 2.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8244 -1.6049 0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4774 1.8740 1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8946 2.8178 1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9395 1.1276 1.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4403 3.1164 -1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3615 1.6202 -1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4990 2.7690 -0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3065 1.3139 -0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7328 3.1487 -1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2755 1.8385 -3.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2826 0.0297 -3.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5118 1.0889 -4.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1522 -0.2682 -3.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9407 0.7734 -0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3748 -0.9504 -2.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9052 0.1711 0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6347 -1.5122 -1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4190 0.9805 1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5165 0.0994 2.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8244 -0.5605 2.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4483 -3.1861 -0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0343 -2.2486 -0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6914 -1.7560 -1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3047 0.1813 -1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0708 1.7168 1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2616 3.2692 0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2323 2.6005 -0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5589 3.7366 -0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3210 0.3992 -2.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2694 -1.0110 -2.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6219 -1.0326 -1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6042 -2.2330 -0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3537 -2.7504 1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4803 -3.7953 1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9120 -3.5669 0.2870 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 17 15 1 1 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 3 36 1 0 0 0 0 36 37 1 6 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 1 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 44 36 1 0 0 0 0 48 44 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 3 53 1 1 0 0 0 4 54 1 0 0 0 0 4 55 1 0 0 0 0 5 56 1 1 0 0 0 6 57 1 0 0 0 0 6 58 1 0 0 0 0 6 59 1 0 0 0 0 7 60 1 6 0 0 0 8 61 1 0 0 0 0 9 62 1 0 0 0 0 10 63 1 0 0 0 0 11 64 1 0 0 0 0 12 65 1 0 0 0 0 13 66 1 0 0 0 0 13 67 1 0 0 0 0 14 68 1 0 0 0 0 18 69 1 0 0 0 0 18 70 1 0 0 0 0 18 71 1 0 0 0 0 19 72 1 0 0 0 0 19 73 1 0 0 0 0 19 74 1 0 0 0 0 20 75 1 1 0 0 0 21 76 1 0 0 0 0 23 77 1 0 0 0 0 23 78 1 0 0 0 0 23 79 1 0 0 0 0 24 80 1 0 0 0 0 25 81 1 0 0 0 0 26 82 1 0 0 0 0 27 83 1 0 0 0 0 28 84 1 0 0 0 0 30 85 1 0 0 0 0 30 86 1 0 0 0 0 30 87 1 0 0 0 0 32 88 1 0 0 0 0 32 89 1 0 0 0 0 32 90 1 0 0 0 0 37 91 1 0 0 0 0 38 92 1 1 0 0 0 39 93 1 0 0 0 0 39 94 1 0 0 0 0 39 95 1 0 0 0 0 43 96 1 0 0 0 0 43 97 1 0 0 0 0 43 98 1 0 0 0 0 48 99 1 6 0 0 0 49100 1 0 0 0 0 49101 1 0 0 0 0 49102 1 0 0 0 0 M CHG 2 33 1 35 -1 M END > <DATABASE_ID> NP0013269 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]([H])(C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])N([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C(=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])/C(=C(/[N+]([O-])=O)C([H])([H])[H])/C([H])([H])[H])\C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(OC([H])([H])[H])[C@]1(O[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]11C(=O)O[C@]1([H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C36H53N3O10/c1-22(26(5)39(46)47)17-13-11-14-18-23(2)30(41)34(7,8)32(43)37-20-16-12-15-19-28(40)24(3)21-29(48-10)36(45)25(4)31(42)38(9)35(36)27(6)49-33(35)44/h11-19,24-25,27-30,40-41,45H,20-21H2,1-10H3,(H,37,43)/b14-11+,16-12+,17-13+,19-15+,23-18-,26-22+/t24-,25+,27-,28+,29+,30-,35-,36-/m1/s1 > <INCHI_KEY> NSTDWVVCICGULY-ZALZRNDGSA-N > <FORMULA> C36H53N3O10 > <MOLECULAR_WEIGHT> 687.831 > <EXACT_MASS> 687.373094919 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 102 > <JCHEM_AVERAGE_POLARIZABILITY> 76.18355699134268 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> {[(2E,4E,6E,8Z,10R)-10-hydroxy-11-{[(2E,4E,6R,7R,9S)-6-hydroxy-9-[(1R,4S,7R,8S)-8-hydroxy-1,5,7-trimethyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl]-9-methoxy-7-methylnona-2,4-dien-1-yl]carbamoyl}-3,9,11,11-tetramethylundeca-2,4,6,8-tetraen-2-yl]nitro}-lambda1-oxidanyl > <ALOGPS_LOGP> 4.20 > <JCHEM_LOGP> 2.6269045043333317 > <ALOGPS_LOGS> -5.28 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.856778815669209 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.37985128611075 > <JCHEM_PKA_STRONGEST_BASIC> -0.6478799439751638 > <JCHEM_POLAR_SURFACE_AREA> 188.76999999999998 > <JCHEM_REFRACTIVITY> 189.4770000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 16 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.63e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> [(2E,4E,6E,8Z,10R)-10-hydroxy-11-{[(2E,4E,6R,7R,9S)-6-hydroxy-9-[(1R,4S,7R,8S)-8-hydroxy-1,5,7-trimethyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl]-9-methoxy-7-methylnona-2,4-dien-1-yl]carbamoyl}-3,9,11,11-tetramethylundeca-2,4,6,8-tetraen-2-ylnitro]-lambda1-oxidanyl > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0013269 (Lajollamycin D)RDKit 3D 102103 0 0 0 0 0 0 0 0999 V2000 -6.8476 1.1709 3.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2808 0.1813 2.4136 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8296 0.2899 1.0506 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8076 -0.7358 0.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0564 -1.0988 -0.3057 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8478 -1.6301 -1.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0806 -0.1290 -0.9010 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6582 1.0667 -1.3251 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8318 0.0935 -0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7635 -0.6634 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5799 -0.2901 0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5192 -1.0066 0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6987 -0.5303 1.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7527 -0.2740 0.6624 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7829 -0.0254 -0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4708 -0.7849 -0.9063 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1992 1.4388 -0.3090 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4024 1.8618 1.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0821 2.2504 -0.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5169 1.6270 -0.9609 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7892 2.9862 -1.0758 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8195 0.9060 -2.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8861 0.9193 -3.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9916 0.2633 -2.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0256 0.2369 -1.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1832 -0.4115 -1.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1695 -0.3935 -0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3455 -0.9595 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2263 -0.8452 0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7369 -0.0360 1.9612 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3944 -1.3783 0.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9511 -2.1872 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2116 -1.2350 2.0760 N 0 0 0 0 0 4 0 0 0 0 0 0 14.8970 -0.2389 2.2695 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1323 -2.3036 2.9363 O 0 0 0 0 0 1 0 0 0 0 0 0 -7.9885 0.3519 0.1883 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6146 0.5247 -1.1535 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6960 1.7143 0.5352 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8807 2.8756 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9245 1.5574 -0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6798 2.5138 -0.6748 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0558 0.1994 -0.6758 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.8818 -0.3733 -1.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1317 -0.5080 0.2539 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.8684 -0.6885 1.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9075 -0.2603 2.6904 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6023 -1.6477 0.8147 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3391 -1.9037 0.1350 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6947 -3.0086 0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7360 1.2407 3.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2939 2.1421 2.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2743 0.9462 4.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2985 1.3170 1.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2603 -1.7065 1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0579 -0.5508 1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3885 -1.9867 -0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8263 -1.9713 -1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8055 -0.9543 -2.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3177 -2.5645 -1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7525 -0.6170 -1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4852 1.2471 -2.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7894 1.0219 0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7647 -1.5668 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5840 0.6403 1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5813 -1.9312 0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3213 0.3727 2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 -1.3472 2.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8244 -1.6049 0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4774 1.8740 1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8946 2.8178 1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9395 1.1276 1.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4403 3.1164 -1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3615 1.6202 -1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4990 2.7690 -0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3065 1.3139 -0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7328 3.1487 -1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2755 1.8385 -3.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2826 0.0297 -3.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5118 1.0889 -4.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1522 -0.2682 -3.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9407 0.7734 -0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3748 -0.9504 -2.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9052 0.1711 0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6347 -1.5122 -1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4190 0.9805 1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5165 0.0994 2.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8244 -0.5605 2.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4483 -3.1861 -0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0343 -2.2486 -0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6914 -1.7560 -1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3047 0.1813 -1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0708 1.7168 1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2616 3.2692 0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2323 2.6005 -0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5589 3.7366 -0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3210 0.3992 -2.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2694 -1.0110 -2.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6219 -1.0326 -1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6042 -2.2330 -0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3537 -2.7504 1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4803 -3.7953 1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9120 -3.5669 0.2870 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 5 7 1 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 17 15 1 1 17 18 1 0 17 19 1 0 17 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 29 31 2 0 31 32 1 0 31 33 1 0 33 34 2 0 33 35 1 0 3 36 1 0 36 37 1 6 36 38 1 0 38 39 1 0 38 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 42 44 1 0 44 45 1 1 45 46 2 0 45 47 1 0 47 48 1 0 48 49 1 0 44 36 1 0 48 44 1 0 1 50 1 0 1 51 1 0 1 52 1 0 3 53 1 1 4 54 1 0 4 55 1 0 5 56 1 1 6 57 1 0 6 58 1 0 6 59 1 0 7 60 1 6 8 61 1 0 9 62 1 0 10 63 1 0 11 64 1 0 12 65 1 0 13 66 1 0 13 67 1 0 14 68 1 0 18 69 1 0 18 70 1 0 18 71 1 0 19 72 1 0 19 73 1 0 19 74 1 0 20 75 1 1 21 76 1 0 23 77 1 0 23 78 1 0 23 79 1 0 24 80 1 0 25 81 1 0 26 82 1 0 27 83 1 0 28 84 1 0 30 85 1 0 30 86 1 0 30 87 1 0 32 88 1 0 32 89 1 0 32 90 1 0 37 91 1 0 38 92 1 1 39 93 1 0 39 94 1 0 39 95 1 0 43 96 1 0 43 97 1 0 43 98 1 0 48 99 1 6 49100 1 0 49101 1 0 49102 1 0 M CHG 2 33 1 35 -1 M END PDB for NP0013269 (Lajollamycin D)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 -6.848 1.171 3.228 0.00 0.00 C+0 HETATM 2 O UNK 0 -7.281 0.181 2.414 0.00 0.00 O+0 HETATM 3 C UNK 0 -6.830 0.290 1.051 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.808 -0.736 0.850 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.056 -1.099 -0.306 0.00 0.00 C+0 HETATM 6 C UNK 0 -5.848 -1.630 -1.485 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.081 -0.129 -0.901 0.00 0.00 C+0 HETATM 8 O UNK 0 -4.658 1.067 -1.325 0.00 0.00 O+0 HETATM 9 C UNK 0 -2.832 0.094 -0.175 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.764 -0.663 -0.133 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.580 -0.290 0.645 0.00 0.00 C+0 HETATM 12 C UNK 0 0.519 -1.007 0.696 0.00 0.00 C+0 HETATM 13 C UNK 0 1.699 -0.530 1.528 0.00 0.00 C+0 HETATM 14 N UNK 0 2.753 -0.274 0.662 0.00 0.00 N+0 HETATM 15 C UNK 0 3.783 -0.025 -0.184 0.00 0.00 C+0 HETATM 16 O UNK 0 4.471 -0.785 -0.906 0.00 0.00 O+0 HETATM 17 C UNK 0 4.199 1.439 -0.309 0.00 0.00 C+0 HETATM 18 C UNK 0 4.402 1.862 1.173 0.00 0.00 C+0 HETATM 19 C UNK 0 3.082 2.250 -0.873 0.00 0.00 C+0 HETATM 20 C UNK 0 5.517 1.627 -0.961 0.00 0.00 C+0 HETATM 21 O UNK 0 5.789 2.986 -1.076 0.00 0.00 O+0 HETATM 22 C UNK 0 5.819 0.906 -2.173 0.00 0.00 C+0 HETATM 23 C UNK 0 4.886 0.919 -3.346 0.00 0.00 C+0 HETATM 24 C UNK 0 6.992 0.263 -2.313 0.00 0.00 C+0 HETATM 25 C UNK 0 8.026 0.237 -1.314 0.00 0.00 C+0 HETATM 26 C UNK 0 9.183 -0.412 -1.437 0.00 0.00 C+0 HETATM 27 C UNK 0 10.169 -0.394 -0.385 0.00 0.00 C+0 HETATM 28 C UNK 0 11.345 -0.960 -0.358 0.00 0.00 C+0 HETATM 29 C UNK 0 12.226 -0.845 0.792 0.00 0.00 C+0 HETATM 30 C UNK 0 11.737 -0.036 1.961 0.00 0.00 C+0 HETATM 31 C UNK 0 13.394 -1.378 0.883 0.00 0.00 C+0 HETATM 32 C UNK 0 13.951 -2.187 -0.239 0.00 0.00 C+0 HETATM 33 N UNK 0 14.212 -1.235 2.076 0.00 0.00 N+1 HETATM 34 O UNK 0 14.897 -0.239 2.269 0.00 0.00 O+0 HETATM 35 O UNK 0 14.132 -2.304 2.936 0.00 0.00 O-1 HETATM 36 C UNK 0 -7.989 0.352 0.188 0.00 0.00 C+0 HETATM 37 O UNK 0 -7.615 0.525 -1.153 0.00 0.00 O+0 HETATM 38 C UNK 0 -8.696 1.714 0.535 0.00 0.00 C+0 HETATM 39 C UNK 0 -7.881 2.876 0.090 0.00 0.00 C+0 HETATM 40 C UNK 0 -9.925 1.557 -0.335 0.00 0.00 C+0 HETATM 41 O UNK 0 -10.680 2.514 -0.675 0.00 0.00 O+0 HETATM 42 N UNK 0 -10.056 0.199 -0.676 0.00 0.00 N+0 HETATM 43 C UNK 0 -10.882 -0.373 -1.697 0.00 0.00 C+0 HETATM 44 C UNK 0 -9.132 -0.508 0.254 0.00 0.00 C+0 HETATM 45 C UNK 0 -9.868 -0.689 1.521 0.00 0.00 C+0 HETATM 46 O UNK 0 -9.908 -0.260 2.690 0.00 0.00 O+0 HETATM 47 O UNK 0 -10.602 -1.648 0.815 0.00 0.00 O+0 HETATM 48 C UNK 0 -9.339 -1.904 0.135 0.00 0.00 C+0 HETATM 49 C UNK 0 -8.695 -3.009 0.851 0.00 0.00 C+0 HETATM 50 H UNK 0 -5.736 1.241 3.302 0.00 0.00 H+0 HETATM 51 H UNK 0 -7.294 2.142 2.968 0.00 0.00 H+0 HETATM 52 H UNK 0 -7.274 0.946 4.259 0.00 0.00 H+0 HETATM 53 H UNK 0 -6.298 1.317 1.131 0.00 0.00 H+0 HETATM 54 H UNK 0 -6.260 -1.706 1.279 0.00 0.00 H+0 HETATM 55 H UNK 0 -5.058 -0.551 1.737 0.00 0.00 H+0 HETATM 56 H UNK 0 -4.388 -1.987 -0.018 0.00 0.00 H+0 HETATM 57 H UNK 0 -6.826 -1.971 -1.185 0.00 0.00 H+0 HETATM 58 H UNK 0 -5.806 -0.954 -2.373 0.00 0.00 H+0 HETATM 59 H UNK 0 -5.318 -2.564 -1.900 0.00 0.00 H+0 HETATM 60 H UNK 0 -3.753 -0.617 -1.876 0.00 0.00 H+0 HETATM 61 H UNK 0 -4.485 1.247 -2.259 0.00 0.00 H+0 HETATM 62 H UNK 0 -2.789 1.022 0.420 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.765 -1.567 -0.680 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.584 0.640 1.230 0.00 0.00 H+0 HETATM 65 H UNK 0 0.581 -1.931 0.150 0.00 0.00 H+0 HETATM 66 H UNK 0 1.321 0.373 2.083 0.00 0.00 H+0 HETATM 67 H UNK 0 1.900 -1.347 2.256 0.00 0.00 H+0 HETATM 68 H UNK 0 2.824 -1.605 0.318 0.00 0.00 H+0 HETATM 69 H UNK 0 5.477 1.874 1.436 0.00 0.00 H+0 HETATM 70 H UNK 0 3.895 2.818 1.372 0.00 0.00 H+0 HETATM 71 H UNK 0 3.939 1.128 1.864 0.00 0.00 H+0 HETATM 72 H UNK 0 3.440 3.116 -1.480 0.00 0.00 H+0 HETATM 73 H UNK 0 2.361 1.620 -1.462 0.00 0.00 H+0 HETATM 74 H UNK 0 2.499 2.769 -0.034 0.00 0.00 H+0 HETATM 75 H UNK 0 6.306 1.314 -0.144 0.00 0.00 H+0 HETATM 76 H UNK 0 6.733 3.149 -1.401 0.00 0.00 H+0 HETATM 77 H UNK 0 4.276 1.839 -3.280 0.00 0.00 H+0 HETATM 78 H UNK 0 4.283 0.030 -3.456 0.00 0.00 H+0 HETATM 79 H UNK 0 5.512 1.089 -4.287 0.00 0.00 H+0 HETATM 80 H UNK 0 7.152 -0.268 -3.254 0.00 0.00 H+0 HETATM 81 H UNK 0 7.941 0.773 -0.369 0.00 0.00 H+0 HETATM 82 H UNK 0 9.375 -0.950 -2.340 0.00 0.00 H+0 HETATM 83 H UNK 0 9.905 0.171 0.534 0.00 0.00 H+0 HETATM 84 H UNK 0 11.635 -1.512 -1.223 0.00 0.00 H+0 HETATM 85 H UNK 0 11.419 0.981 1.606 0.00 0.00 H+0 HETATM 86 H UNK 0 12.517 0.099 2.728 0.00 0.00 H+0 HETATM 87 H UNK 0 10.824 -0.561 2.317 0.00 0.00 H+0 HETATM 88 H UNK 0 13.448 -3.186 -0.186 0.00 0.00 H+0 HETATM 89 H UNK 0 15.034 -2.249 -0.128 0.00 0.00 H+0 HETATM 90 H UNK 0 13.691 -1.756 -1.222 0.00 0.00 H+0 HETATM 91 H UNK 0 -8.305 0.181 -1.751 0.00 0.00 H+0 HETATM 92 H UNK 0 -9.071 1.717 1.551 0.00 0.00 H+0 HETATM 93 H UNK 0 -7.262 3.269 0.917 0.00 0.00 H+0 HETATM 94 H UNK 0 -7.232 2.600 -0.781 0.00 0.00 H+0 HETATM 95 H UNK 0 -8.559 3.737 -0.203 0.00 0.00 H+0 HETATM 96 H UNK 0 -11.321 0.399 -2.345 0.00 0.00 H+0 HETATM 97 H UNK 0 -10.269 -1.011 -2.397 0.00 0.00 H+0 HETATM 98 H UNK 0 -11.622 -1.033 -1.204 0.00 0.00 H+0 HETATM 99 H UNK 0 -9.604 -2.233 -0.917 0.00 0.00 H+0 HETATM 100 H UNK 0 -8.354 -2.750 1.878 0.00 0.00 H+0 HETATM 101 H UNK 0 -9.480 -3.795 1.021 0.00 0.00 H+0 HETATM 102 H UNK 0 -7.912 -3.567 0.287 0.00 0.00 H+0 CONECT 1 2 50 51 52 CONECT 2 1 3 CONECT 3 2 4 36 53 CONECT 4 3 5 54 55 CONECT 5 4 6 7 56 CONECT 6 5 57 58 59 CONECT 7 5 8 9 60 CONECT 8 7 61 CONECT 9 7 10 62 CONECT 10 9 11 63 CONECT 11 10 12 64 CONECT 12 11 13 65 CONECT 13 12 14 66 67 CONECT 14 13 15 68 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 19 20 CONECT 18 17 69 70 71 CONECT 19 17 72 73 74 CONECT 20 17 21 22 75 CONECT 21 20 76 CONECT 22 20 23 24 CONECT 23 22 77 78 79 CONECT 24 22 25 80 CONECT 25 24 26 81 CONECT 26 25 27 82 CONECT 27 26 28 83 CONECT 28 27 29 84 CONECT 29 28 30 31 CONECT 30 29 85 86 87 CONECT 31 29 32 33 CONECT 32 31 88 89 90 CONECT 33 31 34 35 CONECT 34 33 CONECT 35 33 CONECT 36 3 37 38 44 CONECT 37 36 91 CONECT 38 36 39 40 92 CONECT 39 38 93 94 95 CONECT 40 38 41 42 CONECT 41 40 CONECT 42 40 43 44 CONECT 43 42 96 97 98 CONECT 44 42 45 36 48 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 CONECT 48 47 49 44 99 CONECT 49 48 100 101 102 CONECT 50 1 CONECT 51 1 CONECT 52 1 CONECT 53 3 CONECT 54 4 CONECT 55 4 CONECT 56 5 CONECT 57 6 CONECT 58 6 CONECT 59 6 CONECT 60 7 CONECT 61 8 CONECT 62 9 CONECT 63 10 CONECT 64 11 CONECT 65 12 CONECT 66 13 CONECT 67 13 CONECT 68 14 CONECT 69 18 CONECT 70 18 CONECT 71 18 CONECT 72 19 CONECT 73 19 CONECT 74 19 CONECT 75 20 CONECT 76 21 CONECT 77 23 CONECT 78 23 CONECT 79 23 CONECT 80 24 CONECT 81 25 CONECT 82 26 CONECT 83 27 CONECT 84 28 CONECT 85 30 CONECT 86 30 CONECT 87 30 CONECT 88 32 CONECT 89 32 CONECT 90 32 CONECT 91 37 CONECT 92 38 CONECT 93 39 CONECT 94 39 CONECT 95 39 CONECT 96 43 CONECT 97 43 CONECT 98 43 CONECT 99 48 CONECT 100 49 CONECT 101 49 CONECT 102 49 MASTER 0 0 0 0 0 0 0 0 102 0 206 0 END SMILES for NP0013269 (Lajollamycin D)[H]O[C@@]([H])(C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])N([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C(=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])/C(=C(/[N+]([O-])=O)C([H])([H])[H])/C([H])([H])[H])\C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(OC([H])([H])[H])[C@]1(O[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]11C(=O)O[C@]1([H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0013269 (Lajollamycin D)InChI=1S/C36H53N3O10/c1-22(26(5)39(46)47)17-13-11-14-18-23(2)30(41)34(7,8)32(43)37-20-16-12-15-19-28(40)24(3)21-29(48-10)36(45)25(4)31(42)38(9)35(36)27(6)49-33(35)44/h11-19,24-25,27-30,40-41,45H,20-21H2,1-10H3,(H,37,43)/b14-11+,16-12+,17-13+,19-15+,23-18-,26-22+/t24-,25+,27-,28+,29+,30-,35-,36-/m1/s1 3D Structure for NP0013269 (Lajollamycin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C36H53N3O10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 687.8310 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 687.37309 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | {[(2E,4E,6E,8Z,10R)-10-hydroxy-11-{[(2E,4E,6R,7R,9S)-6-hydroxy-9-[(1R,4S,7R,8S)-8-hydroxy-1,5,7-trimethyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl]-9-methoxy-7-methylnona-2,4-dien-1-yl]carbamoyl}-3,9,11,11-tetramethylundeca-2,4,6,8-tetraen-2-yl]nitro}-lambda1-oxidanyl | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [(2E,4E,6E,8Z,10R)-10-hydroxy-11-{[(2E,4E,6R,7R,9S)-6-hydroxy-9-[(1R,4S,7R,8S)-8-hydroxy-1,5,7-trimethyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl]-9-methoxy-7-methylnona-2,4-dien-1-yl]carbamoyl}-3,9,11,11-tetramethylundeca-2,4,6,8-tetraen-2-ylnitro]-lambda1-oxidanyl | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CO[C@@H](C[C@@H](C)[C@@H](O)\C=C\C=C\CNC(=O)C(C)(C)[C@H](O)C(\C)=C/C=C/C=C/C(/C)=C(\C)[N+]([O-])=O)[C@]1(O)[C@@H](C)C(=O)N(C)[C@@]11[C@@H](C)OC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C36H53N3O10/c1-22(26(5)39(46)47)17-13-11-14-18-23(2)30(41)34(7,8)32(43)37-20-16-12-15-19-28(40)24(3)21-29(48-10)36(45)25(4)31(42)38(9)35(36)27(6)49-33(35)44/h11-19,24-25,27-30,40-41,45H,20-21H2,1-10H3,(H,37,43)/b14-11+,16-12+,17-13+,19-15+,23-18-,26-22+/t24-,25+,27-,28+,29+,30-,35-,36-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NSTDWVVCICGULY-ZALZRNDGSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA002747 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 34981628 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 118715172 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|