Showing NP-Card for 19-O-stearoylsarcodonin A (NP0005381)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 02:38:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:51:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0005381 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 19-O-stearoylsarcodonin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 19-O-stearoylsarcodonin A is found in Sarcodon scabrosus. It was first documented in 2004 (PMID: 15215604). Based on a literature review very few articles have been published on 19-O-stearoylsarcodonin A. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0005381 (19-O-stearoylsarcodonin A)Mrv1652307012118023D 104106 0 0 0 0 999 V2000 9.9783 2.5667 -2.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7276 1.3150 -2.7414 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7853 0.2572 -3.2775 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7627 -0.1431 -2.2456 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4131 -0.7105 -1.0011 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2524 -1.0733 -0.0353 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8686 -1.6344 1.1950 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9623 -2.0210 2.2919 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9799 -3.0933 2.1092 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9177 -2.9948 1.0966 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0300 -1.7754 1.2331 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3280 -1.7301 2.5506 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4459 -0.5198 2.6981 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3969 -0.5118 1.6349 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4590 0.6791 1.7206 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7294 0.7257 3.0194 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1829 1.8976 3.0748 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2492 1.9112 2.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9661 2.9349 2.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4871 0.9120 1.1871 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3609 0.6381 0.1933 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8190 0.3895 0.4997 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5035 1.5047 1.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4728 -0.4737 -0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6088 -0.3425 -1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6383 0.6675 -1.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0434 1.8613 -1.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8241 3.1007 -1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9788 3.3056 -0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5566 4.6315 -0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6537 4.8815 -0.2271 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7382 2.3893 0.2515 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8617 0.9672 -0.0672 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5425 0.2098 1.0879 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1257 0.4037 -1.1821 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6760 1.1298 -2.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2886 -1.0405 -1.4985 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1832 -1.4708 -2.5210 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9915 -1.7215 -1.7082 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3562 -2.5632 -0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7008 -2.1087 -2.2573 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7828 -1.7051 -1.0975 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5106 3.0645 -3.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2458 2.3460 -1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7203 3.2631 -1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3214 0.9380 -1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4137 1.5943 -3.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3960 -0.6370 -3.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2725 0.5734 -4.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1645 -0.9786 -2.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0629 0.6534 -1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9307 -1.6680 -1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0908 -0.0010 -0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5905 -1.7058 -0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7010 -0.1251 0.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6492 -0.9106 1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4491 -2.5618 0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6513 -2.2707 3.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 -1.0656 2.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5164 -3.4152 3.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5669 -4.0452 1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1452 -3.1802 0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1898 -3.8570 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5597 -0.8369 1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2456 -1.9048 0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0305 -1.7329 3.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7118 -2.6602 2.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0352 -0.4184 3.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1235 0.3731 2.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9048 -0.4001 0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8128 -1.4490 1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7386 0.5505 0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0001 1.6210 1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4061 0.7863 3.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0921 -0.1936 3.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4433 2.8150 3.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6828 1.8889 4.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2581 1.4160 -0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9813 -0.2946 -0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7006 -0.3715 1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6053 1.2902 1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3092 2.5292 0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1800 1.5823 2.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9946 1.8406 -1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3588 3.9058 -1.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0349 5.3618 -1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7895 2.8177 0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3451 2.4829 1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9575 0.7239 -0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1215 -0.5589 1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8164 1.5181 -2.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3202 1.9713 -2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2266 0.4513 -3.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2287 -1.1787 -2.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3683 -1.7216 -0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0341 -0.5502 -3.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5515 -2.2960 -3.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1687 -3.2741 -0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4418 -3.0907 -0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6545 -1.9088 0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4052 -1.6767 -3.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6408 -3.2320 -2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8014 -1.4019 -1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6336 -2.4316 -0.3356 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 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 6 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 1 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 24 1 0 0 0 0 39 25 1 0 0 0 0 35 26 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 46 1 0 0 0 0 2 47 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 4 50 1 0 0 0 0 4 51 1 0 0 0 0 5 52 1 0 0 0 0 5 53 1 0 0 0 0 6 54 1 0 0 0 0 6 55 1 0 0 0 0 7 56 1 0 0 0 0 7 57 1 0 0 0 0 8 58 1 0 0 0 0 8 59 1 0 0 0 0 9 60 1 0 0 0 0 9 61 1 0 0 0 0 10 62 1 0 0 0 0 10 63 1 0 0 0 0 11 64 1 0 0 0 0 11 65 1 0 0 0 0 12 66 1 0 0 0 0 12 67 1 0 0 0 0 13 68 1 0 0 0 0 13 69 1 0 0 0 0 14 70 1 0 0 0 0 14 71 1 0 0 0 0 15 72 1 0 0 0 0 15 73 1 0 0 0 0 16 74 1 0 0 0 0 16 75 1 0 0 0 0 17 76 1 0 0 0 0 17 77 1 0 0 0 0 21 78 1 0 0 0 0 21 79 1 0 0 0 0 22 80 1 1 0 0 0 23 81 1 0 0 0 0 23 82 1 0 0 0 0 23 83 1 0 0 0 0 27 84 1 0 0 0 0 28 85 1 0 0 0 0 30 86 1 0 0 0 0 32 87 1 0 0 0 0 32 88 1 0 0 0 0 33 89 1 6 0 0 0 34 90 1 0 0 0 0 36 91 1 0 0 0 0 36 92 1 0 0 0 0 36 93 1 0 0 0 0 37 94 1 0 0 0 0 37 95 1 0 0 0 0 38 96 1 0 0 0 0 38 97 1 0 0 0 0 40 98 1 0 0 0 0 40 99 1 0 0 0 0 40100 1 0 0 0 0 41101 1 0 0 0 0 41102 1 0 0 0 0 42103 1 0 0 0 0 42104 1 0 0 0 0 M END 3D MOL for NP0005381 (19-O-stearoylsarcodonin A)RDKit 3D 104106 0 0 0 0 0 0 0 0999 V2000 9.9783 2.5667 -2.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7276 1.3150 -2.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7853 0.2572 -3.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7627 -0.1431 -2.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4131 -0.7105 -1.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2524 -1.0733 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8686 -1.6344 1.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9623 -2.0210 2.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9799 -3.0933 2.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9177 -2.9948 1.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0300 -1.7754 1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3280 -1.7301 2.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4459 -0.5198 2.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3969 -0.5118 1.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4590 0.6791 1.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7294 0.7257 3.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1829 1.8976 3.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2492 1.9112 2.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9661 2.9349 2.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4871 0.9120 1.1871 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3609 0.6381 0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8190 0.3895 0.4997 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5035 1.5047 1.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4728 -0.4737 -0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6088 -0.3425 -1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6383 0.6675 -1.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0434 1.8613 -1.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8241 3.1007 -1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9788 3.3056 -0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5566 4.6315 -0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6537 4.8815 -0.2271 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7382 2.3893 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8617 0.9672 -0.0672 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5425 0.2098 1.0879 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1257 0.4037 -1.1821 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6760 1.1298 -2.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2886 -1.0405 -1.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1832 -1.4708 -2.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9915 -1.7215 -1.7082 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3562 -2.5632 -0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7008 -2.1087 -2.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7828 -1.7051 -1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5106 3.0645 -3.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2458 2.3460 -1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7203 3.2631 -1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3214 0.9380 -1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4137 1.5943 -3.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3960 -0.6370 -3.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2725 0.5734 -4.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1645 -0.9786 -2.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0629 0.6534 -1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9307 -1.6680 -1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0908 -0.0010 -0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5905 -1.7058 -0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7010 -0.1251 0.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6492 -0.9106 1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4491 -2.5618 0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6513 -2.2707 3.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 -1.0656 2.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5164 -3.4152 3.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5669 -4.0452 1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1452 -3.1802 0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1898 -3.8570 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5597 -0.8369 1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2456 -1.9048 0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0305 -1.7329 3.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7118 -2.6602 2.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0352 -0.4184 3.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1235 0.3731 2.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9048 -0.4001 0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8128 -1.4490 1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7386 0.5505 0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0001 1.6210 1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4061 0.7863 3.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0921 -0.1936 3.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4433 2.8150 3.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6828 1.8889 4.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2581 1.4160 -0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9813 -0.2946 -0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7006 -0.3715 1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6053 1.2902 1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3092 2.5292 0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1800 1.5823 2.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9946 1.8406 -1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3588 3.9058 -1.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0349 5.3618 -1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7895 2.8177 0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3451 2.4829 1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9575 0.7239 -0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1215 -0.5589 1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8164 1.5181 -2.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3202 1.9713 -2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2266 0.4513 -3.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2287 -1.1787 -2.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3683 -1.7216 -0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0341 -0.5502 -3.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5515 -2.2960 -3.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1687 -3.2741 -0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4418 -3.0907 -0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6545 -1.9088 0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4052 -1.6767 -3.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6408 -3.2320 -2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8014 -1.4019 -1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6336 -2.4316 -0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 29 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 35 36 1 6 35 37 1 0 37 38 1 0 38 39 1 0 39 40 1 1 39 41 1 0 41 42 1 0 42 24 1 0 39 25 1 0 35 26 1 0 1 43 1 0 1 44 1 0 1 45 1 0 2 46 1 0 2 47 1 0 3 48 1 0 3 49 1 0 4 50 1 0 4 51 1 0 5 52 1 0 5 53 1 0 6 54 1 0 6 55 1 0 7 56 1 0 7 57 1 0 8 58 1 0 8 59 1 0 9 60 1 0 9 61 1 0 10 62 1 0 10 63 1 0 11 64 1 0 11 65 1 0 12 66 1 0 12 67 1 0 13 68 1 0 13 69 1 0 14 70 1 0 14 71 1 0 15 72 1 0 15 73 1 0 16 74 1 0 16 75 1 0 17 76 1 0 17 77 1 0 21 78 1 0 21 79 1 0 22 80 1 1 23 81 1 0 23 82 1 0 23 83 1 0 27 84 1 0 28 85 1 0 30 86 1 0 32 87 1 0 32 88 1 0 33 89 1 6 34 90 1 0 36 91 1 0 36 92 1 0 36 93 1 0 37 94 1 0 37 95 1 0 38 96 1 0 38 97 1 0 40 98 1 0 40 99 1 0 40100 1 0 41101 1 0 41102 1 0 42103 1 0 42104 1 0 M END 3D SDF for NP0005381 (19-O-stearoylsarcodonin A)Mrv1652307012118023D 104106 0 0 0 0 999 V2000 9.9783 2.5667 -2.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7276 1.3150 -2.7414 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7853 0.2572 -3.2775 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7627 -0.1431 -2.2456 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4131 -0.7105 -1.0011 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2524 -1.0733 -0.0353 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8686 -1.6344 1.1950 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9623 -2.0210 2.2919 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9799 -3.0933 2.1092 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9177 -2.9948 1.0966 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0300 -1.7754 1.2331 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3280 -1.7301 2.5506 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4459 -0.5198 2.6981 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3969 -0.5118 1.6349 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4590 0.6791 1.7206 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7294 0.7257 3.0194 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1829 1.8976 3.0748 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2492 1.9112 2.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9661 2.9349 2.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4871 0.9120 1.1871 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3609 0.6381 0.1933 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8190 0.3895 0.4997 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5035 1.5047 1.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4728 -0.4737 -0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6088 -0.3425 -1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6383 0.6675 -1.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0434 1.8613 -1.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8241 3.1007 -1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9788 3.3056 -0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5566 4.6315 -0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6537 4.8815 -0.2271 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7382 2.3893 0.2515 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8617 0.9672 -0.0672 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5425 0.2098 1.0879 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1257 0.4037 -1.1821 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6760 1.1298 -2.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2886 -1.0405 -1.4985 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1832 -1.4708 -2.5210 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9915 -1.7215 -1.7082 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3562 -2.5632 -0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7008 -2.1087 -2.2573 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7828 -1.7051 -1.0975 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5106 3.0645 -3.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2458 2.3460 -1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7203 3.2631 -1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3214 0.9380 -1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4137 1.5943 -3.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3960 -0.6370 -3.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2725 0.5734 -4.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1645 -0.9786 -2.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0629 0.6534 -1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9307 -1.6680 -1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0908 -0.0010 -0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5905 -1.7058 -0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7010 -0.1251 0.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6492 -0.9106 1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4491 -2.5618 0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6513 -2.2707 3.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 -1.0656 2.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5164 -3.4152 3.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5669 -4.0452 1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1452 -3.1802 0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1898 -3.8570 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5597 -0.8369 1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2456 -1.9048 0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0305 -1.7329 3.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7118 -2.6602 2.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0352 -0.4184 3.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1235 0.3731 2.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9048 -0.4001 0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8128 -1.4490 1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7386 0.5505 0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0001 1.6210 1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4061 0.7863 3.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0921 -0.1936 3.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4433 2.8150 3.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6828 1.8889 4.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2581 1.4160 -0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9813 -0.2946 -0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7006 -0.3715 1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6053 1.2902 1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3092 2.5292 0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1800 1.5823 2.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9946 1.8406 -1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3588 3.9058 -1.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0349 5.3618 -1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7895 2.8177 0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3451 2.4829 1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9575 0.7239 -0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1215 -0.5589 1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8164 1.5181 -2.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3202 1.9713 -2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2266 0.4513 -3.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2287 -1.1787 -2.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3683 -1.7216 -0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0341 -0.5502 -3.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5515 -2.2960 -3.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1687 -3.2741 -0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4418 -3.0907 -0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6545 -1.9088 0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4052 -1.6767 -3.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6408 -3.2320 -2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8014 -1.4019 -1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6336 -2.4316 -0.3356 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 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 6 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 1 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 24 1 0 0 0 0 39 25 1 0 0 0 0 35 26 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 46 1 0 0 0 0 2 47 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 4 50 1 0 0 0 0 4 51 1 0 0 0 0 5 52 1 0 0 0 0 5 53 1 0 0 0 0 6 54 1 0 0 0 0 6 55 1 0 0 0 0 7 56 1 0 0 0 0 7 57 1 0 0 0 0 8 58 1 0 0 0 0 8 59 1 0 0 0 0 9 60 1 0 0 0 0 9 61 1 0 0 0 0 10 62 1 0 0 0 0 10 63 1 0 0 0 0 11 64 1 0 0 0 0 11 65 1 0 0 0 0 12 66 1 0 0 0 0 12 67 1 0 0 0 0 13 68 1 0 0 0 0 13 69 1 0 0 0 0 14 70 1 0 0 0 0 14 71 1 0 0 0 0 15 72 1 0 0 0 0 15 73 1 0 0 0 0 16 74 1 0 0 0 0 16 75 1 0 0 0 0 17 76 1 0 0 0 0 17 77 1 0 0 0 0 21 78 1 0 0 0 0 21 79 1 0 0 0 0 22 80 1 1 0 0 0 23 81 1 0 0 0 0 23 82 1 0 0 0 0 23 83 1 0 0 0 0 27 84 1 0 0 0 0 28 85 1 0 0 0 0 30 86 1 0 0 0 0 32 87 1 0 0 0 0 32 88 1 0 0 0 0 33 89 1 6 0 0 0 34 90 1 0 0 0 0 36 91 1 0 0 0 0 36 92 1 0 0 0 0 36 93 1 0 0 0 0 37 94 1 0 0 0 0 37 95 1 0 0 0 0 38 96 1 0 0 0 0 38 97 1 0 0 0 0 40 98 1 0 0 0 0 40 99 1 0 0 0 0 40100 1 0 0 0 0 41101 1 0 0 0 0 41102 1 0 0 0 0 42103 1 0 0 0 0 42104 1 0 0 0 0 M END > <DATABASE_ID> NP0005381 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C([H])([H])C(C([H])=O)=C([H])C([H])=C2C3=C(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C38H62O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-35(41)42-29-30(2)32-23-24-37(3)25-26-38(4)33(36(32)37)22-21-31(28-39)27-34(38)40/h21-22,28,30,34,40H,5-20,23-27,29H2,1-4H3/t30-,34+,37-,38-/m1/s1 > <INCHI_KEY> HXEOGVPSWPBMSI-NHVZWACOSA-N > <FORMULA> C38H62O4 > <MOLECULAR_WEIGHT> 582.91 > <EXACT_MASS> 582.464810476 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 104 > <JCHEM_AVERAGE_POLARIZABILITY> 73.55089638414138 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-2-[(3aR,5aR,6S)-8-formyl-6-hydroxy-3a,5a-dimethyl-2H,3H,3aH,4H,5H,5aH,6H,7H-cyclohepta[e]inden-1-yl]propyl octadecanoate > <ALOGPS_LOGP> 9.54 > <JCHEM_LOGP> 9.56536678066667 > <ALOGPS_LOGS> -6.47 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.548378389136381 > <JCHEM_PKA_STRONGEST_BASIC> -2.9963392925917463 > <JCHEM_POLAR_SURFACE_AREA> 63.6 > <JCHEM_REFRACTIVITY> 177.0328 > <JCHEM_ROTATABLE_BOND_COUNT> 21 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.96e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-2-[(3aR,5aR,6S)-8-formyl-6-hydroxy-3a,5a-dimethyl-2H,3H,4H,5H,6H,7H-cyclohepta[e]inden-1-yl]propyl octadecanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0005381 (19-O-stearoylsarcodonin A)RDKit 3D 104106 0 0 0 0 0 0 0 0999 V2000 9.9783 2.5667 -2.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7276 1.3150 -2.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7853 0.2572 -3.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7627 -0.1431 -2.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4131 -0.7105 -1.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2524 -1.0733 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8686 -1.6344 1.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9623 -2.0210 2.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9799 -3.0933 2.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9177 -2.9948 1.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0300 -1.7754 1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3280 -1.7301 2.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4459 -0.5198 2.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3969 -0.5118 1.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4590 0.6791 1.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7294 0.7257 3.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1829 1.8976 3.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2492 1.9112 2.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9661 2.9349 2.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4871 0.9120 1.1871 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3609 0.6381 0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8190 0.3895 0.4997 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5035 1.5047 1.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4728 -0.4737 -0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6088 -0.3425 -1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6383 0.6675 -1.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0434 1.8613 -1.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8241 3.1007 -1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9788 3.3056 -0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5566 4.6315 -0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6537 4.8815 -0.2271 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7382 2.3893 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8617 0.9672 -0.0672 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5425 0.2098 1.0879 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1257 0.4037 -1.1821 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6760 1.1298 -2.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2886 -1.0405 -1.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1832 -1.4708 -2.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9915 -1.7215 -1.7082 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3562 -2.5632 -0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7008 -2.1087 -2.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7828 -1.7051 -1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5106 3.0645 -3.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2458 2.3460 -1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7203 3.2631 -1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3214 0.9380 -1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4137 1.5943 -3.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3960 -0.6370 -3.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2725 0.5734 -4.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1645 -0.9786 -2.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0629 0.6534 -1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9307 -1.6680 -1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0908 -0.0010 -0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5905 -1.7058 -0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7010 -0.1251 0.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6492 -0.9106 1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4491 -2.5618 0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6513 -2.2707 3.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 -1.0656 2.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5164 -3.4152 3.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5669 -4.0452 1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1452 -3.1802 0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1898 -3.8570 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5597 -0.8369 1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2456 -1.9048 0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0305 -1.7329 3.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7118 -2.6602 2.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0352 -0.4184 3.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1235 0.3731 2.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9048 -0.4001 0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8128 -1.4490 1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7386 0.5505 0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0001 1.6210 1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4061 0.7863 3.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0921 -0.1936 3.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4433 2.8150 3.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6828 1.8889 4.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2581 1.4160 -0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9813 -0.2946 -0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7006 -0.3715 1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6053 1.2902 1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3092 2.5292 0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1800 1.5823 2.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9946 1.8406 -1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3588 3.9058 -1.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0349 5.3618 -1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7895 2.8177 0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3451 2.4829 1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9575 0.7239 -0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1215 -0.5589 1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8164 1.5181 -2.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3202 1.9713 -2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2266 0.4513 -3.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2287 -1.1787 -2.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3683 -1.7216 -0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0341 -0.5502 -3.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5515 -2.2960 -3.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1687 -3.2741 -0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4418 -3.0907 -0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6545 -1.9088 0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4052 -1.6767 -3.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6408 -3.2320 -2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8014 -1.4019 -1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6336 -2.4316 -0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 29 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 35 36 1 6 35 37 1 0 37 38 1 0 38 39 1 0 39 40 1 1 39 41 1 0 41 42 1 0 42 24 1 0 39 25 1 0 35 26 1 0 1 43 1 0 1 44 1 0 1 45 1 0 2 46 1 0 2 47 1 0 3 48 1 0 3 49 1 0 4 50 1 0 4 51 1 0 5 52 1 0 5 53 1 0 6 54 1 0 6 55 1 0 7 56 1 0 7 57 1 0 8 58 1 0 8 59 1 0 9 60 1 0 9 61 1 0 10 62 1 0 10 63 1 0 11 64 1 0 11 65 1 0 12 66 1 0 12 67 1 0 13 68 1 0 13 69 1 0 14 70 1 0 14 71 1 0 15 72 1 0 15 73 1 0 16 74 1 0 16 75 1 0 17 76 1 0 17 77 1 0 21 78 1 0 21 79 1 0 22 80 1 1 23 81 1 0 23 82 1 0 23 83 1 0 27 84 1 0 28 85 1 0 30 86 1 0 32 87 1 0 32 88 1 0 33 89 1 6 34 90 1 0 36 91 1 0 36 92 1 0 36 93 1 0 37 94 1 0 37 95 1 0 38 96 1 0 38 97 1 0 40 98 1 0 40 99 1 0 40100 1 0 41101 1 0 41102 1 0 42103 1 0 42104 1 0 M END PDB for NP0005381 (19-O-stearoylsarcodonin A)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 9.978 2.567 -2.334 0.00 0.00 C+0 HETATM 2 C UNK 0 10.728 1.315 -2.741 0.00 0.00 C+0 HETATM 3 C UNK 0 9.785 0.257 -3.277 0.00 0.00 C+0 HETATM 4 C UNK 0 8.763 -0.143 -2.246 0.00 0.00 C+0 HETATM 5 C UNK 0 9.413 -0.711 -1.001 0.00 0.00 C+0 HETATM 6 C UNK 0 8.252 -1.073 -0.035 0.00 0.00 C+0 HETATM 7 C UNK 0 8.869 -1.634 1.195 0.00 0.00 C+0 HETATM 8 C UNK 0 7.962 -2.021 2.292 0.00 0.00 C+0 HETATM 9 C UNK 0 6.980 -3.093 2.109 0.00 0.00 C+0 HETATM 10 C UNK 0 5.918 -2.995 1.097 0.00 0.00 C+0 HETATM 11 C UNK 0 5.030 -1.775 1.233 0.00 0.00 C+0 HETATM 12 C UNK 0 4.328 -1.730 2.551 0.00 0.00 C+0 HETATM 13 C UNK 0 3.446 -0.520 2.698 0.00 0.00 C+0 HETATM 14 C UNK 0 2.397 -0.512 1.635 0.00 0.00 C+0 HETATM 15 C UNK 0 1.459 0.679 1.721 0.00 0.00 C+0 HETATM 16 C UNK 0 0.729 0.726 3.019 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.183 1.898 3.075 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.249 1.911 2.048 0.00 0.00 C+0 HETATM 19 O UNK 0 -1.966 2.935 2.000 0.00 0.00 O+0 HETATM 20 O UNK 0 -1.487 0.912 1.187 0.00 0.00 O+0 HETATM 21 C UNK 0 -2.361 0.638 0.193 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.819 0.390 0.500 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.503 1.505 1.159 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.473 -0.474 -0.485 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.609 -0.343 -1.102 0.00 0.00 C+0 HETATM 26 C UNK 0 -6.638 0.668 -1.122 0.00 0.00 C+0 HETATM 27 C UNK 0 -6.043 1.861 -1.206 0.00 0.00 C+0 HETATM 28 C UNK 0 -6.824 3.101 -1.226 0.00 0.00 C+0 HETATM 29 C UNK 0 -7.979 3.306 -0.610 0.00 0.00 C+0 HETATM 30 C UNK 0 -8.557 4.632 -0.791 0.00 0.00 C+0 HETATM 31 O UNK 0 -9.654 4.882 -0.227 0.00 0.00 O+0 HETATM 32 C UNK 0 -8.738 2.389 0.252 0.00 0.00 C+0 HETATM 33 C UNK 0 -8.862 0.967 -0.067 0.00 0.00 C+0 HETATM 34 O UNK 0 -8.543 0.210 1.088 0.00 0.00 O+0 HETATM 35 C UNK 0 -8.126 0.404 -1.182 0.00 0.00 C+0 HETATM 36 C UNK 0 -8.676 1.130 -2.451 0.00 0.00 C+0 HETATM 37 C UNK 0 -8.289 -1.040 -1.498 0.00 0.00 C+0 HETATM 38 C UNK 0 -7.183 -1.471 -2.521 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.992 -1.722 -1.708 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.356 -2.563 -0.478 0.00 0.00 C+0 HETATM 41 C UNK 0 -4.701 -2.109 -2.257 0.00 0.00 C+0 HETATM 42 C UNK 0 -3.783 -1.705 -1.097 0.00 0.00 C+0 HETATM 43 H UNK 0 9.511 3.064 -3.192 0.00 0.00 H+0 HETATM 44 H UNK 0 9.246 2.346 -1.523 0.00 0.00 H+0 HETATM 45 H UNK 0 10.720 3.263 -1.905 0.00 0.00 H+0 HETATM 46 H UNK 0 11.321 0.938 -1.909 0.00 0.00 H+0 HETATM 47 H UNK 0 11.414 1.594 -3.563 0.00 0.00 H+0 HETATM 48 H UNK 0 10.396 -0.637 -3.514 0.00 0.00 H+0 HETATM 49 H UNK 0 9.273 0.573 -4.185 0.00 0.00 H+0 HETATM 50 H UNK 0 8.165 -0.979 -2.702 0.00 0.00 H+0 HETATM 51 H UNK 0 8.063 0.653 -1.982 0.00 0.00 H+0 HETATM 52 H UNK 0 9.931 -1.668 -1.204 0.00 0.00 H+0 HETATM 53 H UNK 0 10.091 -0.001 -0.515 0.00 0.00 H+0 HETATM 54 H UNK 0 7.590 -1.706 -0.607 0.00 0.00 H+0 HETATM 55 H UNK 0 7.701 -0.125 0.198 0.00 0.00 H+0 HETATM 56 H UNK 0 9.649 -0.911 1.581 0.00 0.00 H+0 HETATM 57 H UNK 0 9.449 -2.562 0.897 0.00 0.00 H+0 HETATM 58 H UNK 0 8.651 -2.271 3.182 0.00 0.00 H+0 HETATM 59 H UNK 0 7.473 -1.066 2.694 0.00 0.00 H+0 HETATM 60 H UNK 0 6.516 -3.415 3.108 0.00 0.00 H+0 HETATM 61 H UNK 0 7.567 -4.045 1.847 0.00 0.00 H+0 HETATM 62 H UNK 0 6.145 -3.180 0.056 0.00 0.00 H+0 HETATM 63 H UNK 0 5.190 -3.857 1.345 0.00 0.00 H+0 HETATM 64 H UNK 0 5.560 -0.837 1.015 0.00 0.00 H+0 HETATM 65 H UNK 0 4.246 -1.905 0.436 0.00 0.00 H+0 HETATM 66 H UNK 0 5.030 -1.733 3.409 0.00 0.00 H+0 HETATM 67 H UNK 0 3.712 -2.660 2.677 0.00 0.00 H+0 HETATM 68 H UNK 0 3.035 -0.418 3.710 0.00 0.00 H+0 HETATM 69 H UNK 0 4.123 0.373 2.566 0.00 0.00 H+0 HETATM 70 H UNK 0 2.905 -0.400 0.637 0.00 0.00 H+0 HETATM 71 H UNK 0 1.813 -1.449 1.622 0.00 0.00 H+0 HETATM 72 H UNK 0 0.739 0.551 0.895 0.00 0.00 H+0 HETATM 73 H UNK 0 2.000 1.621 1.506 0.00 0.00 H+0 HETATM 74 H UNK 0 1.406 0.786 3.895 0.00 0.00 H+0 HETATM 75 H UNK 0 0.092 -0.194 3.167 0.00 0.00 H+0 HETATM 76 H UNK 0 0.443 2.815 3.039 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.683 1.889 4.074 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.258 1.416 -0.620 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.981 -0.295 -0.322 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.701 -0.372 1.375 0.00 0.00 H+0 HETATM 81 H UNK 0 -5.605 1.290 1.369 0.00 0.00 H+0 HETATM 82 H UNK 0 -4.309 2.529 0.829 0.00 0.00 H+0 HETATM 83 H UNK 0 -4.180 1.582 2.276 0.00 0.00 H+0 HETATM 84 H UNK 0 -4.995 1.841 -1.325 0.00 0.00 H+0 HETATM 85 H UNK 0 -6.359 3.906 -1.803 0.00 0.00 H+0 HETATM 86 H UNK 0 -8.035 5.362 -1.399 0.00 0.00 H+0 HETATM 87 H UNK 0 -9.790 2.818 0.389 0.00 0.00 H+0 HETATM 88 H UNK 0 -8.345 2.483 1.322 0.00 0.00 H+0 HETATM 89 H UNK 0 -9.957 0.724 -0.228 0.00 0.00 H+0 HETATM 90 H UNK 0 -9.121 -0.559 1.204 0.00 0.00 H+0 HETATM 91 H UNK 0 -7.816 1.518 -2.991 0.00 0.00 H+0 HETATM 92 H UNK 0 -9.320 1.971 -2.164 0.00 0.00 H+0 HETATM 93 H UNK 0 -9.227 0.451 -3.098 0.00 0.00 H+0 HETATM 94 H UNK 0 -9.229 -1.179 -2.118 0.00 0.00 H+0 HETATM 95 H UNK 0 -8.368 -1.722 -0.667 0.00 0.00 H+0 HETATM 96 H UNK 0 -7.034 -0.550 -3.128 0.00 0.00 H+0 HETATM 97 H UNK 0 -7.551 -2.296 -3.127 0.00 0.00 H+0 HETATM 98 H UNK 0 -7.169 -3.274 -0.741 0.00 0.00 H+0 HETATM 99 H UNK 0 -5.442 -3.091 -0.163 0.00 0.00 H+0 HETATM 100 H UNK 0 -6.654 -1.909 0.354 0.00 0.00 H+0 HETATM 101 H UNK 0 -4.405 -1.677 -3.208 0.00 0.00 H+0 HETATM 102 H UNK 0 -4.641 -3.232 -2.287 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.801 -1.402 -1.538 0.00 0.00 H+0 HETATM 104 H UNK 0 -3.634 -2.432 -0.336 0.00 0.00 H+0 CONECT 1 2 43 44 45 CONECT 2 1 3 46 47 CONECT 3 2 4 48 49 CONECT 4 3 5 50 51 CONECT 5 4 6 52 53 CONECT 6 5 7 54 55 CONECT 7 6 8 56 57 CONECT 8 7 9 58 59 CONECT 9 8 10 60 61 CONECT 10 9 11 62 63 CONECT 11 10 12 64 65 CONECT 12 11 13 66 67 CONECT 13 12 14 68 69 CONECT 14 13 15 70 71 CONECT 15 14 16 72 73 CONECT 16 15 17 74 75 CONECT 17 16 18 76 77 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 CONECT 21 20 22 78 79 CONECT 22 21 23 24 80 CONECT 23 22 81 82 83 CONECT 24 22 25 42 CONECT 25 24 26 39 CONECT 26 25 27 35 CONECT 27 26 28 84 CONECT 28 27 29 85 CONECT 29 28 30 32 CONECT 30 29 31 86 CONECT 31 30 CONECT 32 29 33 87 88 CONECT 33 32 34 35 89 CONECT 34 33 90 CONECT 35 33 36 37 26 CONECT 36 35 91 92 93 CONECT 37 35 38 94 95 CONECT 38 37 39 96 97 CONECT 39 38 40 41 25 CONECT 40 39 98 99 100 CONECT 41 39 42 101 102 CONECT 42 41 24 103 104 CONECT 43 1 CONECT 44 1 CONECT 45 1 CONECT 46 2 CONECT 47 2 CONECT 48 3 CONECT 49 3 CONECT 50 4 CONECT 51 4 CONECT 52 5 CONECT 53 5 CONECT 54 6 CONECT 55 6 CONECT 56 7 CONECT 57 7 CONECT 58 8 CONECT 59 8 CONECT 60 9 CONECT 61 9 CONECT 62 10 CONECT 63 10 CONECT 64 11 CONECT 65 11 CONECT 66 12 CONECT 67 12 CONECT 68 13 CONECT 69 13 CONECT 70 14 CONECT 71 14 CONECT 72 15 CONECT 73 15 CONECT 74 16 CONECT 75 16 CONECT 76 17 CONECT 77 17 CONECT 78 21 CONECT 79 21 CONECT 80 22 CONECT 81 23 CONECT 82 23 CONECT 83 23 CONECT 84 27 CONECT 85 28 CONECT 86 30 CONECT 87 32 CONECT 88 32 CONECT 89 33 CONECT 90 34 CONECT 91 36 CONECT 92 36 CONECT 93 36 CONECT 94 37 CONECT 95 37 CONECT 96 38 CONECT 97 38 CONECT 98 40 CONECT 99 40 CONECT 100 40 CONECT 101 41 CONECT 102 41 CONECT 103 42 CONECT 104 42 MASTER 0 0 0 0 0 0 0 0 104 0 212 0 END SMILES for NP0005381 (19-O-stearoylsarcodonin A)[H]O[C@@]1([H])C([H])([H])C(C([H])=O)=C([H])C([H])=C2C3=C(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] INCHI for NP0005381 (19-O-stearoylsarcodonin A)InChI=1S/C38H62O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-35(41)42-29-30(2)32-23-24-37(3)25-26-38(4)33(36(32)37)22-21-31(28-39)27-34(38)40/h21-22,28,30,34,40H,5-20,23-27,29H2,1-4H3/t30-,34+,37-,38-/m1/s1 3D Structure for NP0005381 (19-O-stearoylsarcodonin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C38H62O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 582.9100 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 582.46481 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S)-2-[(3aR,5aR,6S)-8-formyl-6-hydroxy-3a,5a-dimethyl-2H,3H,3aH,4H,5H,5aH,6H,7H-cyclohepta[e]inden-1-yl]propyl octadecanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S)-2-[(3aR,5aR,6S)-8-formyl-6-hydroxy-3a,5a-dimethyl-2H,3H,4H,5H,6H,7H-cyclohepta[e]inden-1-yl]propyl octadecanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](C)C1=C2C3=CC=C(C[C@H](O)[C@]3(C)CC[C@@]2(C)CC1)C=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C38H62O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-35(41)42-29-30(2)32-23-24-37(3)25-26-38(4)33(36(32)37)22-21-31(28-39)27-34(38)40/h21-22,28,30,34,40H,5-20,23-27,29H2,1-4H3/t30-,34+,37-,38-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | HXEOGVPSWPBMSI-NHVZWACOSA-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 | NPA017803 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78438409 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139588056 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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