Showing NP-Card for CJ-16,367 (NP0003998)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 01:31:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:47:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003998 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | CJ-16,367 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | CJ-16,367 is found in Unknown-fungus sp. cL39457. It was first documented in 2001 (PMID: 11827034). Based on a literature review very few articles have been published on 6-(2,3,4a,6-tetramethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-7a-methoxy-5-oxo-2,3,5,7a-tetrahydro-1H-pyrrolizine-1-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0003998 (CJ-16,367)Mrv1652306242118033D 63 66 0 0 0 0 999 V2000 3.9529 2.5263 -0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2579 1.6872 0.2503 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7927 0.3887 0.0320 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3606 0.3053 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7262 -0.2658 0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3033 -0.5374 1.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0867 -1.1201 2.1328 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7625 -0.1651 0.1033 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7612 1.3305 0.0105 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8574 1.7210 -1.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8467 2.0227 0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6072 3.4596 1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9709 1.4384 0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2463 0.0415 0.6008 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1603 -0.5015 1.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1228 0.0747 -0.6095 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2417 -1.1526 -1.4146 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2191 -2.1839 -0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8856 -1.6943 -1.6962 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2231 -2.0333 -0.3898 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0347 -0.8173 0.4945 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7704 -0.6716 1.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6016 -1.2630 2.9086 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0264 -0.3254 1.2972 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4894 -0.3149 1.3838 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9602 -0.4629 -0.0461 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6686 -0.3964 -0.8739 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1812 -1.7696 -1.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1541 -2.2204 -0.4593 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8558 -2.7035 -1.8359 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8477 2.5293 -0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3811 2.1509 -1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3023 3.5377 -0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7832 0.6630 -1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4147 -0.5792 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2224 1.7587 0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7712 0.8418 -2.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8405 2.1869 -1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0907 2.4847 -1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3594 3.4476 2.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5125 4.0627 1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7660 3.8925 0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7704 1.9879 1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5131 -1.1250 2.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0342 -1.0228 1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5635 0.3328 2.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1740 0.3620 -0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8244 0.9218 -1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6506 -0.8301 -2.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4490 -2.8407 -1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1561 -1.7012 -0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8390 -2.8642 -0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3298 -0.9669 -2.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0031 -2.6422 -2.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8047 -2.8395 0.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2362 -2.4767 -0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8894 -1.2564 1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8093 -1.1403 2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8013 0.6522 1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5291 -1.3710 -0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6039 0.3985 -0.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8611 0.0946 -1.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7761 -3.0460 -1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 1 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 1 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 5 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 24 3 1 0 0 0 0 27 3 1 0 0 0 0 21 8 1 0 0 0 0 21 14 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 4 34 1 0 0 0 0 8 35 1 6 0 0 0 9 36 1 1 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 6 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 1 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 6 0 0 0 30 63 1 0 0 0 0 M END 3D MOL for NP0003998 (CJ-16,367)RDKit 3D 63 66 0 0 0 0 0 0 0 0999 V2000 3.9529 2.5263 -0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2579 1.6872 0.2503 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7927 0.3887 0.0320 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3606 0.3053 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7262 -0.2658 0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3033 -0.5374 1.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0867 -1.1201 2.1328 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7625 -0.1651 0.1033 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7612 1.3305 0.0105 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8574 1.7210 -1.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8467 2.0227 0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6072 3.4596 1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9709 1.4384 0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2463 0.0415 0.6008 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1603 -0.5015 1.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1228 0.0747 -0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2417 -1.1526 -1.4146 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2191 -2.1839 -0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8856 -1.6943 -1.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -2.0333 -0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0347 -0.8173 0.4945 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7704 -0.6716 1.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6016 -1.2630 2.9086 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0264 -0.3254 1.2972 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4894 -0.3149 1.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9602 -0.4629 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6686 -0.3964 -0.8739 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1812 -1.7696 -1.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1541 -2.2204 -0.4593 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8558 -2.7035 -1.8359 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8477 2.5293 -0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3811 2.1509 -1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3023 3.5377 -0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7832 0.6630 -1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4147 -0.5792 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2224 1.7587 0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7712 0.8418 -2.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8405 2.1869 -1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0907 2.4847 -1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3594 3.4476 2.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5125 4.0627 1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7660 3.8925 0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7704 1.9879 1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5131 -1.1250 2.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0342 -1.0228 1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5635 0.3328 2.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1740 0.3620 -0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8244 0.9218 -1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6506 -0.8301 -2.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4490 -2.8407 -1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1561 -1.7012 -0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8390 -2.8642 -0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3298 -0.9669 -2.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0031 -2.6422 -2.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8047 -2.8395 0.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2362 -2.4767 -0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8894 -1.2564 1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8093 -1.1403 2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8013 0.6522 1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5291 -1.3710 -0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6039 0.3985 -0.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8611 0.0946 -1.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7761 -3.0460 -1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 14 15 1 1 14 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 5 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 24 3 1 0 27 3 1 0 21 8 1 0 21 14 1 0 1 31 1 0 1 32 1 0 1 33 1 0 4 34 1 0 8 35 1 6 9 36 1 1 10 37 1 0 10 38 1 0 10 39 1 0 12 40 1 0 12 41 1 0 12 42 1 0 13 43 1 0 15 44 1 0 15 45 1 0 15 46 1 0 16 47 1 0 16 48 1 0 17 49 1 6 18 50 1 0 18 51 1 0 18 52 1 0 19 53 1 0 19 54 1 0 20 55 1 0 20 56 1 0 21 57 1 1 25 58 1 0 25 59 1 0 26 60 1 0 26 61 1 0 27 62 1 6 30 63 1 0 M END 3D SDF for NP0003998 (CJ-16,367)Mrv1652306242118033D 63 66 0 0 0 0 999 V2000 3.9529 2.5263 -0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2579 1.6872 0.2503 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7927 0.3887 0.0320 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3606 0.3053 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7262 -0.2658 0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3033 -0.5374 1.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0867 -1.1201 2.1328 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7625 -0.1651 0.1033 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7612 1.3305 0.0105 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8574 1.7210 -1.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8467 2.0227 0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6072 3.4596 1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9709 1.4384 0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2463 0.0415 0.6008 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1603 -0.5015 1.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1228 0.0747 -0.6095 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2417 -1.1526 -1.4146 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2191 -2.1839 -0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8856 -1.6943 -1.6962 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2231 -2.0333 -0.3898 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0347 -0.8173 0.4945 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7704 -0.6716 1.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6016 -1.2630 2.9086 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0264 -0.3254 1.2972 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4894 -0.3149 1.3838 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9602 -0.4629 -0.0461 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6686 -0.3964 -0.8739 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1812 -1.7696 -1.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1541 -2.2204 -0.4593 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8558 -2.7035 -1.8359 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8477 2.5293 -0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3811 2.1509 -1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3023 3.5377 -0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7832 0.6630 -1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4147 -0.5792 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2224 1.7587 0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7712 0.8418 -2.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8405 2.1869 -1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0907 2.4847 -1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3594 3.4476 2.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5125 4.0627 1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7660 3.8925 0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7704 1.9879 1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5131 -1.1250 2.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0342 -1.0228 1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5635 0.3328 2.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1740 0.3620 -0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8244 0.9218 -1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6506 -0.8301 -2.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4490 -2.8407 -1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1561 -1.7012 -0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8390 -2.8642 -0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3298 -0.9669 -2.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0031 -2.6422 -2.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8047 -2.8395 0.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2362 -2.4767 -0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8894 -1.2564 1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8093 -1.1403 2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8013 0.6522 1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5291 -1.3710 -0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6039 0.3985 -0.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8611 0.0946 -1.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7761 -3.0460 -1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 1 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 1 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 5 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 24 3 1 0 0 0 0 27 3 1 0 0 0 0 21 8 1 0 0 0 0 21 14 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 4 34 1 0 0 0 0 8 35 1 6 0 0 0 9 36 1 1 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 6 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 1 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 6 0 0 0 30 63 1 0 0 0 0 M END > <DATABASE_ID> NP0003998 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@]1([H])C([H])([H])C([H])([H])N2C(=O)C(=C([H])[C@]12OC([H])([H])[H])C(=O)[C@]1([H])[C@]([H])(C(=C([H])[C@@]2(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C24H33NO5/c1-13-6-7-17-19(15(3)14(2)11-23(17,4)10-13)20(26)16-12-24(30-5)18(22(28)29)8-9-25(24)21(16)27/h11-13,15,17-19H,6-10H2,1-5H3,(H,28,29)/t13-,15+,17+,18+,19-,23-,24+/m1/s1 > <INCHI_KEY> GWQCDLPQPNXPCV-UHFFFAOYSA-N > <FORMULA> C24H33NO5 > <MOLECULAR_WEIGHT> 415.53 > <EXACT_MASS> 415.235873167 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 63 > <JCHEM_AVERAGE_POLARIZABILITY> 45.42731213778637 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (1R,7aS)-6-[(1R,2R,4aS,6R,8aS)-2,3,4a,6-tetramethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-7a-methoxy-5-oxo-2,3,5,7a-tetrahydro-1H-pyrrolizine-1-carboxylic acid > <ALOGPS_LOGP> 3.23 > <JCHEM_LOGP> 3.8808020653333313 > <ALOGPS_LOGS> -4.20 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.911811416136179 > <JCHEM_PKA_STRONGEST_BASIC> -0.6459368886773186 > <JCHEM_POLAR_SURFACE_AREA> 83.91000000000001 > <JCHEM_REFRACTIVITY> 113.90499999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.65e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,7aS)-6-[(1R,2R,4aS,6R,8aS)-2,3,4a,6-tetramethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-7a-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0003998 (CJ-16,367)RDKit 3D 63 66 0 0 0 0 0 0 0 0999 V2000 3.9529 2.5263 -0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2579 1.6872 0.2503 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7927 0.3887 0.0320 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3606 0.3053 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7262 -0.2658 0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3033 -0.5374 1.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0867 -1.1201 2.1328 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7625 -0.1651 0.1033 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7612 1.3305 0.0105 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8574 1.7210 -1.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8467 2.0227 0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6072 3.4596 1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9709 1.4384 0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2463 0.0415 0.6008 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1603 -0.5015 1.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1228 0.0747 -0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2417 -1.1526 -1.4146 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2191 -2.1839 -0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8856 -1.6943 -1.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -2.0333 -0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0347 -0.8173 0.4945 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7704 -0.6716 1.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6016 -1.2630 2.9086 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0264 -0.3254 1.2972 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4894 -0.3149 1.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9602 -0.4629 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6686 -0.3964 -0.8739 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1812 -1.7696 -1.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1541 -2.2204 -0.4593 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8558 -2.7035 -1.8359 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8477 2.5293 -0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3811 2.1509 -1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3023 3.5377 -0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7832 0.6630 -1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4147 -0.5792 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2224 1.7587 0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7712 0.8418 -2.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8405 2.1869 -1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0907 2.4847 -1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3594 3.4476 2.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5125 4.0627 1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7660 3.8925 0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7704 1.9879 1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5131 -1.1250 2.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0342 -1.0228 1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5635 0.3328 2.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1740 0.3620 -0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8244 0.9218 -1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6506 -0.8301 -2.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4490 -2.8407 -1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1561 -1.7012 -0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8390 -2.8642 -0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3298 -0.9669 -2.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0031 -2.6422 -2.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8047 -2.8395 0.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2362 -2.4767 -0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8894 -1.2564 1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8093 -1.1403 2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8013 0.6522 1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5291 -1.3710 -0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6039 0.3985 -0.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8611 0.0946 -1.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7761 -3.0460 -1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 14 15 1 1 14 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 5 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 24 3 1 0 27 3 1 0 21 8 1 0 21 14 1 0 1 31 1 0 1 32 1 0 1 33 1 0 4 34 1 0 8 35 1 6 9 36 1 1 10 37 1 0 10 38 1 0 10 39 1 0 12 40 1 0 12 41 1 0 12 42 1 0 13 43 1 0 15 44 1 0 15 45 1 0 15 46 1 0 16 47 1 0 16 48 1 0 17 49 1 6 18 50 1 0 18 51 1 0 18 52 1 0 19 53 1 0 19 54 1 0 20 55 1 0 20 56 1 0 21 57 1 1 25 58 1 0 25 59 1 0 26 60 1 0 26 61 1 0 27 62 1 6 30 63 1 0 M END PDB for NP0003998 (CJ-16,367)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 3.953 2.526 -0.819 0.00 0.00 C+0 HETATM 2 O UNK 0 4.258 1.687 0.250 0.00 0.00 O+0 HETATM 3 C UNK 0 3.793 0.389 0.032 0.00 0.00 C+0 HETATM 4 C UNK 0 2.361 0.305 -0.148 0.00 0.00 C+0 HETATM 5 C UNK 0 1.726 -0.266 0.855 0.00 0.00 C+0 HETATM 6 C UNK 0 0.303 -0.537 1.071 0.00 0.00 C+0 HETATM 7 O UNK 0 -0.087 -1.120 2.133 0.00 0.00 O+0 HETATM 8 C UNK 0 -0.763 -0.165 0.103 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.761 1.331 0.011 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.857 1.721 -1.460 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.847 2.023 0.712 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.607 3.460 1.119 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.971 1.438 0.979 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.246 0.042 0.601 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.160 -0.501 1.725 0.00 0.00 C+0 HETATM 16 C UNK 0 -4.123 0.075 -0.610 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.242 -1.153 -1.415 0.00 0.00 C+0 HETATM 18 C UNK 0 -5.219 -2.184 -0.926 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.886 -1.694 -1.696 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.223 -2.033 -0.390 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.035 -0.817 0.495 0.00 0.00 C+0 HETATM 22 C UNK 0 2.770 -0.672 1.788 0.00 0.00 C+0 HETATM 23 O UNK 0 2.602 -1.263 2.909 0.00 0.00 O+0 HETATM 24 N UNK 0 4.026 -0.325 1.297 0.00 0.00 N+0 HETATM 25 C UNK 0 5.489 -0.315 1.384 0.00 0.00 C+0 HETATM 26 C UNK 0 5.960 -0.463 -0.046 0.00 0.00 C+0 HETATM 27 C UNK 0 4.669 -0.396 -0.874 0.00 0.00 C+0 HETATM 28 C UNK 0 4.181 -1.770 -1.023 0.00 0.00 C+0 HETATM 29 O UNK 0 3.154 -2.220 -0.459 0.00 0.00 O+0 HETATM 30 O UNK 0 4.856 -2.704 -1.836 0.00 0.00 O+0 HETATM 31 H UNK 0 2.848 2.529 -0.910 0.00 0.00 H+0 HETATM 32 H UNK 0 4.381 2.151 -1.765 0.00 0.00 H+0 HETATM 33 H UNK 0 4.302 3.538 -0.552 0.00 0.00 H+0 HETATM 34 H UNK 0 1.783 0.663 -1.024 0.00 0.00 H+0 HETATM 35 H UNK 0 -0.415 -0.579 -0.900 0.00 0.00 H+0 HETATM 36 H UNK 0 0.222 1.759 0.393 0.00 0.00 H+0 HETATM 37 H UNK 0 -0.771 0.842 -2.130 0.00 0.00 H+0 HETATM 38 H UNK 0 -1.841 2.187 -1.668 0.00 0.00 H+0 HETATM 39 H UNK 0 -0.091 2.485 -1.684 0.00 0.00 H+0 HETATM 40 H UNK 0 -1.359 3.448 2.212 0.00 0.00 H+0 HETATM 41 H UNK 0 -2.513 4.063 1.012 0.00 0.00 H+0 HETATM 42 H UNK 0 -0.766 3.893 0.545 0.00 0.00 H+0 HETATM 43 H UNK 0 -3.770 1.988 1.505 0.00 0.00 H+0 HETATM 44 H UNK 0 -3.513 -1.125 2.367 0.00 0.00 H+0 HETATM 45 H UNK 0 -5.034 -1.023 1.337 0.00 0.00 H+0 HETATM 46 H UNK 0 -4.564 0.333 2.350 0.00 0.00 H+0 HETATM 47 H UNK 0 -5.174 0.362 -0.300 0.00 0.00 H+0 HETATM 48 H UNK 0 -3.824 0.922 -1.281 0.00 0.00 H+0 HETATM 49 H UNK 0 -4.651 -0.830 -2.424 0.00 0.00 H+0 HETATM 50 H UNK 0 -5.449 -2.841 -1.819 0.00 0.00 H+0 HETATM 51 H UNK 0 -6.156 -1.701 -0.661 0.00 0.00 H+0 HETATM 52 H UNK 0 -4.839 -2.864 -0.168 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.330 -0.967 -2.299 0.00 0.00 H+0 HETATM 54 H UNK 0 -3.003 -2.642 -2.255 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.805 -2.840 0.100 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.236 -2.477 -0.637 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.889 -1.256 1.521 0.00 0.00 H+0 HETATM 58 H UNK 0 5.809 -1.140 2.031 0.00 0.00 H+0 HETATM 59 H UNK 0 5.801 0.652 1.808 0.00 0.00 H+0 HETATM 60 H UNK 0 6.529 -1.371 -0.236 0.00 0.00 H+0 HETATM 61 H UNK 0 6.604 0.399 -0.319 0.00 0.00 H+0 HETATM 62 H UNK 0 4.861 0.095 -1.851 0.00 0.00 H+0 HETATM 63 H UNK 0 5.776 -3.046 -1.616 0.00 0.00 H+0 CONECT 1 2 31 32 33 CONECT 2 1 3 CONECT 3 2 4 24 27 CONECT 4 3 5 34 CONECT 5 4 6 22 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 21 35 CONECT 9 8 10 11 36 CONECT 10 9 37 38 39 CONECT 11 9 12 13 CONECT 12 11 40 41 42 CONECT 13 11 14 43 CONECT 14 13 15 16 21 CONECT 15 14 44 45 46 CONECT 16 14 17 47 48 CONECT 17 16 18 19 49 CONECT 18 17 50 51 52 CONECT 19 17 20 53 54 CONECT 20 19 21 55 56 CONECT 21 20 8 14 57 CONECT 22 5 23 24 CONECT 23 22 CONECT 24 22 25 3 CONECT 25 24 26 58 59 CONECT 26 25 27 60 61 CONECT 27 26 28 3 62 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 63 CONECT 31 1 CONECT 32 1 CONECT 33 1 CONECT 34 4 CONECT 35 8 CONECT 36 9 CONECT 37 10 CONECT 38 10 CONECT 39 10 CONECT 40 12 CONECT 41 12 CONECT 42 12 CONECT 43 13 CONECT 44 15 CONECT 45 15 CONECT 46 15 CONECT 47 16 CONECT 48 16 CONECT 49 17 CONECT 50 18 CONECT 51 18 CONECT 52 18 CONECT 53 19 CONECT 54 19 CONECT 55 20 CONECT 56 20 CONECT 57 21 CONECT 58 25 CONECT 59 25 CONECT 60 26 CONECT 61 26 CONECT 62 27 CONECT 63 30 MASTER 0 0 0 0 0 0 0 0 63 0 132 0 END SMILES for NP0003998 (CJ-16,367)[H]OC(=O)[C@]1([H])C([H])([H])C([H])([H])N2C(=O)C(=C([H])[C@]12OC([H])([H])[H])C(=O)[C@]1([H])[C@]([H])(C(=C([H])[C@@]2(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0003998 (CJ-16,367)InChI=1S/C24H33NO5/c1-13-6-7-17-19(15(3)14(2)11-23(17,4)10-13)20(26)16-12-24(30-5)18(22(28)29)8-9-25(24)21(16)27/h11-13,15,17-19H,6-10H2,1-5H3,(H,28,29)/t13-,15+,17+,18+,19-,23-,24+/m1/s1 3D Structure for NP0003998 (CJ-16,367) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C24H33NO5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 415.5300 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 415.23587 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,7aS)-6-[(1R,2R,4aS,6R,8aS)-2,3,4a,6-tetramethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-7a-methoxy-5-oxo-2,3,5,7a-tetrahydro-1H-pyrrolizine-1-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,7aS)-6-[(1R,2R,4aS,6R,8aS)-2,3,4a,6-tetramethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-7a-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC12C=C(C(=O)C3C(C)C(C)=CC4(C)CC(C)CCC34)C(=O)N1CCC2C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C24H33NO5/c1-13-6-7-17-19(15(3)14(2)11-23(17,4)10-13)20(26)16-12-24(30-5)18(22(28)29)8-9-25(24)21(16)27/h11-13,15,17-19H,6-10H2,1-5H3,(H,28,29) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | GWQCDLPQPNXPCV-UHFFFAOYSA-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 | NPA003373 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8107310 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 9931680 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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