Showing NP-Card for Piptolinic acid D (NP0016873)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 01:44:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:23:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0016873 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Piptolinic acid D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Piptolinic acid D is found in Fomitopsis, Fomitopsis betulina and Fomitopsis pinicola. It was first documented in 2017 (PMID: 28800422). Based on a literature review very few articles have been published on (2R)-6-methyl-2-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5,13-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(17),9-dien-14-yl]hept-5-enoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0016873 (Piptolinic acid D)Mrv1652307042107233D 76 79 0 0 0 0 999 V2000 8.4082 0.2268 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1860 0.4691 -0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1246 1.5447 -1.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0988 -0.3156 -0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8730 -0.1114 -1.5123 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7118 0.3419 -0.7056 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2575 -0.5919 0.3255 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2647 -0.8888 1.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5817 -2.0804 1.7198 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9097 0.1329 2.0263 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9818 -0.3097 1.0208 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8843 0.9731 1.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7521 1.7376 2.1143 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4040 1.2021 2.0329 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2351 -0.0427 1.4531 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2115 -1.1831 2.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5705 0.1652 0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4004 1.0806 1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7456 1.2891 0.8243 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2844 -0.0227 0.2809 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7098 0.1718 -0.1106 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0666 1.5830 -0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6095 -0.1950 1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0237 -0.7185 -1.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8495 -0.4111 -2.0854 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2975 -1.9993 -1.3649 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8185 -1.9053 -1.2939 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3807 -0.5630 -0.7546 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3078 0.3706 -1.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9832 -0.6267 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0998 -1.4263 -0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3127 -1.5040 -0.4534 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7157 -0.2600 0.2446 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5361 0.9439 -0.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5506 -0.8314 0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4114 0.8282 0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2687 0.6120 -0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9812 2.2189 -1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1027 1.0933 -3.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2120 2.1901 -1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2174 -1.0913 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5748 -1.0867 -2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0379 0.5850 -2.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0222 1.3024 -0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8749 0.6758 -1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1131 -1.6346 -0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3120 0.9546 1.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7977 -1.1399 1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2437 1.2504 3.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0512 2.1275 1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0534 -2.1579 1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2284 -1.3196 2.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4279 -0.8894 3.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0699 1.6541 2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4200 1.5920 1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7078 2.1010 0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2475 -0.7381 1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3123 2.0349 -1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0026 1.5054 -1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3533 2.2006 0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4515 0.5161 1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0303 -1.2204 0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0416 -0.1613 2.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7021 -2.6511 -0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6450 -2.5379 -2.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4059 -2.0023 -2.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4557 -2.7431 -0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4525 0.0521 -2.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0633 1.4110 -1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2591 0.3886 -2.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4513 -1.9987 -1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5591 -2.4418 0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9062 -1.5283 -1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1371 1.8129 -0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5747 0.6751 -1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5382 1.3150 -0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 3 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 1 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 6 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 6 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 6 0 0 0 33 11 1 0 0 0 0 33 15 1 0 0 0 0 30 17 1 0 0 0 0 28 20 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 4 41 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 6 0 0 0 10 47 1 0 0 0 0 11 48 1 1 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 1 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 31 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 M END 3D MOL for NP0016873 (Piptolinic acid D)RDKit 3D 76 79 0 0 0 0 0 0 0 0999 V2000 8.4082 0.2268 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1860 0.4691 -0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1246 1.5447 -1.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0988 -0.3156 -0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8730 -0.1114 -1.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7118 0.3419 -0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2575 -0.5919 0.3255 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2647 -0.8888 1.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5817 -2.0804 1.7198 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9097 0.1329 2.0263 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9818 -0.3097 1.0208 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8843 0.9731 1.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7521 1.7376 2.1143 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4040 1.2021 2.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2351 -0.0427 1.4531 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2115 -1.1831 2.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5705 0.1652 0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4004 1.0806 1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7456 1.2891 0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2844 -0.0227 0.2809 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7098 0.1718 -0.1106 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0666 1.5830 -0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6095 -0.1950 1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0237 -0.7185 -1.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8495 -0.4111 -2.0854 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2975 -1.9993 -1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8185 -1.9053 -1.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3807 -0.5630 -0.7546 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3078 0.3706 -1.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9832 -0.6267 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0998 -1.4263 -0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3127 -1.5040 -0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -0.2600 0.2446 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5361 0.9439 -0.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5506 -0.8314 0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4114 0.8282 0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2687 0.6120 -0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9812 2.2189 -1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1027 1.0933 -3.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2120 2.1901 -1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2174 -1.0913 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5748 -1.0867 -2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0379 0.5850 -2.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0222 1.3024 -0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8749 0.6758 -1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1131 -1.6346 -0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3120 0.9546 1.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7977 -1.1399 1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2437 1.2504 3.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0512 2.1275 1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0534 -2.1579 1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2284 -1.3196 2.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4279 -0.8894 3.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0699 1.6541 2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4200 1.5920 1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7078 2.1010 0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2475 -0.7381 1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3123 2.0349 -1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0026 1.5054 -1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3533 2.2006 0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4515 0.5161 1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0303 -1.2204 0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0416 -0.1613 2.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7021 -2.6511 -0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6450 -2.5379 -2.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4059 -2.0023 -2.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4557 -2.7431 -0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4525 0.0521 -2.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0633 1.4110 -1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2591 0.3886 -2.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4513 -1.9987 -1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5591 -2.4418 0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9062 -1.5283 -1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1371 1.8129 -0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5747 0.6751 -1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5382 1.3150 -0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 3 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 7 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 1 15 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 6 21 23 1 0 21 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 6 28 30 1 0 30 31 2 0 31 32 1 0 32 33 1 0 33 34 1 6 33 11 1 0 33 15 1 0 30 17 1 0 28 20 1 0 1 35 1 0 1 36 1 0 1 37 1 0 3 38 1 0 3 39 1 0 3 40 1 0 4 41 1 0 5 42 1 0 5 43 1 0 6 44 1 0 6 45 1 0 7 46 1 6 10 47 1 0 11 48 1 1 14 49 1 0 14 50 1 0 16 51 1 0 16 52 1 0 16 53 1 0 18 54 1 0 19 55 1 0 19 56 1 0 20 57 1 1 22 58 1 0 22 59 1 0 22 60 1 0 23 61 1 0 23 62 1 0 23 63 1 0 26 64 1 0 26 65 1 0 27 66 1 0 27 67 1 0 29 68 1 0 29 69 1 0 29 70 1 0 31 71 1 0 32 72 1 0 32 73 1 0 34 74 1 0 34 75 1 0 34 76 1 0 M END 3D SDF for NP0016873 (Piptolinic acid D)Mrv1652307042107233D 76 79 0 0 0 0 999 V2000 8.4082 0.2268 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1860 0.4691 -0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1246 1.5447 -1.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0988 -0.3156 -0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8730 -0.1114 -1.5123 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7118 0.3419 -0.7056 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2575 -0.5919 0.3255 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2647 -0.8888 1.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5817 -2.0804 1.7198 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9097 0.1329 2.0263 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9818 -0.3097 1.0208 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8843 0.9731 1.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7521 1.7376 2.1143 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4040 1.2021 2.0329 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2351 -0.0427 1.4531 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2115 -1.1831 2.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5705 0.1652 0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4004 1.0806 1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7456 1.2891 0.8243 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2844 -0.0227 0.2809 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7098 0.1718 -0.1106 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0666 1.5830 -0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6095 -0.1950 1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0237 -0.7185 -1.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8495 -0.4111 -2.0854 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2975 -1.9993 -1.3649 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8185 -1.9053 -1.2939 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3807 -0.5630 -0.7546 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3078 0.3706 -1.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9832 -0.6267 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0998 -1.4263 -0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3127 -1.5040 -0.4534 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7157 -0.2600 0.2446 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5361 0.9439 -0.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5506 -0.8314 0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4114 0.8282 0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2687 0.6120 -0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9812 2.2189 -1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1027 1.0933 -3.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2120 2.1901 -1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2174 -1.0913 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5748 -1.0867 -2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0379 0.5850 -2.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0222 1.3024 -0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8749 0.6758 -1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1131 -1.6346 -0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3120 0.9546 1.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7977 -1.1399 1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2437 1.2504 3.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0512 2.1275 1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0534 -2.1579 1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2284 -1.3196 2.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4279 -0.8894 3.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0699 1.6541 2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4200 1.5920 1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7078 2.1010 0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2475 -0.7381 1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3123 2.0349 -1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0026 1.5054 -1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3533 2.2006 0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4515 0.5161 1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0303 -1.2204 0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0416 -0.1613 2.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7021 -2.6511 -0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6450 -2.5379 -2.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4059 -2.0023 -2.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4557 -2.7431 -0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4525 0.0521 -2.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0633 1.4110 -1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2591 0.3886 -2.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4513 -1.9987 -1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5591 -2.4418 0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9062 -1.5283 -1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1371 1.8129 -0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5747 0.6751 -1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5382 1.3150 -0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 3 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 1 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 6 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 6 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 6 0 0 0 33 11 1 0 0 0 0 33 15 1 0 0 0 0 30 17 1 0 0 0 0 28 20 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 4 41 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 6 0 0 0 10 47 1 0 0 0 0 11 48 1 1 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 1 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 31 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 M END > <DATABASE_ID> NP0016873 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@]([H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C(=O)C([H])([H])[C@]2(C3=C([H])C([H])([H])[C@@]4([H])C(C(=O)C([H])([H])C([H])([H])[C@@]4(C3=C([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H42O4/c1-18(2)9-8-10-19(26(33)34)25-22(31)17-30(7)21-11-12-23-27(3,4)24(32)14-15-28(23,5)20(21)13-16-29(25,30)6/h9,11,13,19,23,25H,8,10,12,14-17H2,1-7H3,(H,33,34)/t19-,23+,25+,28-,29-,30+/m1/s1 > <INCHI_KEY> MBPMNCWCPNRGJT-JLPRQSABSA-N > <FORMULA> C30H42O4 > <MOLECULAR_WEIGHT> 466.662 > <EXACT_MASS> 466.308309832 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 76 > <JCHEM_AVERAGE_POLARIZABILITY> 55.025575419862186 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R)-6-methyl-2-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5,13-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]hept-5-enoic acid > <ALOGPS_LOGP> 5.81 > <JCHEM_LOGP> 5.920753443666667 > <ALOGPS_LOGS> -5.30 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 19.568408902690873 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.652871527045331 > <JCHEM_PKA_STRONGEST_BASIC> -7.161308112074527 > <JCHEM_POLAR_SURFACE_AREA> 71.44 > <JCHEM_REFRACTIVITY> 137.1976 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.32e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R)-6-methyl-2-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5,13-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]hept-5-enoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0016873 (Piptolinic acid D)RDKit 3D 76 79 0 0 0 0 0 0 0 0999 V2000 8.4082 0.2268 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1860 0.4691 -0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1246 1.5447 -1.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0988 -0.3156 -0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8730 -0.1114 -1.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7118 0.3419 -0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2575 -0.5919 0.3255 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2647 -0.8888 1.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5817 -2.0804 1.7198 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9097 0.1329 2.0263 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9818 -0.3097 1.0208 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8843 0.9731 1.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7521 1.7376 2.1143 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4040 1.2021 2.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2351 -0.0427 1.4531 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2115 -1.1831 2.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5705 0.1652 0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4004 1.0806 1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7456 1.2891 0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2844 -0.0227 0.2809 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7098 0.1718 -0.1106 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0666 1.5830 -0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6095 -0.1950 1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0237 -0.7185 -1.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8495 -0.4111 -2.0854 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2975 -1.9993 -1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8185 -1.9053 -1.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3807 -0.5630 -0.7546 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3078 0.3706 -1.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9832 -0.6267 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0998 -1.4263 -0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3127 -1.5040 -0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -0.2600 0.2446 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5361 0.9439 -0.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5506 -0.8314 0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4114 0.8282 0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2687 0.6120 -0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9812 2.2189 -1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1027 1.0933 -3.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2120 2.1901 -1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2174 -1.0913 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5748 -1.0867 -2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0379 0.5850 -2.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0222 1.3024 -0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8749 0.6758 -1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1131 -1.6346 -0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3120 0.9546 1.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7977 -1.1399 1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2437 1.2504 3.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0512 2.1275 1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0534 -2.1579 1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2284 -1.3196 2.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4279 -0.8894 3.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0699 1.6541 2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4200 1.5920 1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7078 2.1010 0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2475 -0.7381 1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3123 2.0349 -1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0026 1.5054 -1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3533 2.2006 0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4515 0.5161 1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0303 -1.2204 0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0416 -0.1613 2.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7021 -2.6511 -0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6450 -2.5379 -2.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4059 -2.0023 -2.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4557 -2.7431 -0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4525 0.0521 -2.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0633 1.4110 -1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2591 0.3886 -2.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4513 -1.9987 -1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5591 -2.4418 0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9062 -1.5283 -1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1371 1.8129 -0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5747 0.6751 -1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5382 1.3150 -0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 3 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 7 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 1 15 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 6 21 23 1 0 21 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 6 28 30 1 0 30 31 2 0 31 32 1 0 32 33 1 0 33 34 1 6 33 11 1 0 33 15 1 0 30 17 1 0 28 20 1 0 1 35 1 0 1 36 1 0 1 37 1 0 3 38 1 0 3 39 1 0 3 40 1 0 4 41 1 0 5 42 1 0 5 43 1 0 6 44 1 0 6 45 1 0 7 46 1 6 10 47 1 0 11 48 1 1 14 49 1 0 14 50 1 0 16 51 1 0 16 52 1 0 16 53 1 0 18 54 1 0 19 55 1 0 19 56 1 0 20 57 1 1 22 58 1 0 22 59 1 0 22 60 1 0 23 61 1 0 23 62 1 0 23 63 1 0 26 64 1 0 26 65 1 0 27 66 1 0 27 67 1 0 29 68 1 0 29 69 1 0 29 70 1 0 31 71 1 0 32 72 1 0 32 73 1 0 34 74 1 0 34 75 1 0 34 76 1 0 M END PDB for NP0016873 (Piptolinic acid 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 8.408 0.227 -0.181 0.00 0.00 C+0 HETATM 2 C UNK 0 7.186 0.469 -0.973 0.00 0.00 C+0 HETATM 3 C UNK 0 7.125 1.545 -1.992 0.00 0.00 C+0 HETATM 4 C UNK 0 6.099 -0.316 -0.754 0.00 0.00 C+0 HETATM 5 C UNK 0 4.873 -0.111 -1.512 0.00 0.00 C+0 HETATM 6 C UNK 0 3.712 0.342 -0.706 0.00 0.00 C+0 HETATM 7 C UNK 0 3.257 -0.592 0.326 0.00 0.00 C+0 HETATM 8 C UNK 0 4.265 -0.889 1.371 0.00 0.00 C+0 HETATM 9 O UNK 0 4.582 -2.080 1.720 0.00 0.00 O+0 HETATM 10 O UNK 0 4.910 0.133 2.026 0.00 0.00 O+0 HETATM 11 C UNK 0 1.982 -0.310 1.021 0.00 0.00 C+0 HETATM 12 C UNK 0 1.884 0.973 1.761 0.00 0.00 C+0 HETATM 13 O UNK 0 2.752 1.738 2.114 0.00 0.00 O+0 HETATM 14 C UNK 0 0.404 1.202 2.033 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.235 -0.043 1.453 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.212 -1.183 2.406 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.571 0.165 0.882 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.400 1.081 1.395 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.746 1.289 0.824 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.284 -0.023 0.281 0.00 0.00 C+0 HETATM 21 C UNK 0 -5.710 0.172 -0.111 0.00 0.00 C+0 HETATM 22 C UNK 0 -6.067 1.583 -0.503 0.00 0.00 C+0 HETATM 23 C UNK 0 -6.609 -0.195 1.077 0.00 0.00 C+0 HETATM 24 C UNK 0 -6.024 -0.719 -1.258 0.00 0.00 C+0 HETATM 25 O UNK 0 -6.849 -0.411 -2.085 0.00 0.00 O+0 HETATM 26 C UNK 0 -5.298 -1.999 -1.365 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.818 -1.905 -1.294 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.381 -0.563 -0.755 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.308 0.371 -1.974 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.983 -0.627 -0.251 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.100 -1.426 -0.896 0.00 0.00 C+0 HETATM 32 C UNK 0 0.313 -1.504 -0.453 0.00 0.00 C+0 HETATM 33 C UNK 0 0.716 -0.260 0.245 0.00 0.00 C+0 HETATM 34 C UNK 0 0.536 0.944 -0.644 0.00 0.00 C+0 HETATM 35 H UNK 0 8.551 -0.831 0.107 0.00 0.00 H+0 HETATM 36 H UNK 0 8.411 0.828 0.764 0.00 0.00 H+0 HETATM 37 H UNK 0 9.269 0.612 -0.789 0.00 0.00 H+0 HETATM 38 H UNK 0 7.981 2.219 -1.932 0.00 0.00 H+0 HETATM 39 H UNK 0 7.103 1.093 -3.016 0.00 0.00 H+0 HETATM 40 H UNK 0 6.212 2.190 -1.837 0.00 0.00 H+0 HETATM 41 H UNK 0 6.217 -1.091 -0.023 0.00 0.00 H+0 HETATM 42 H UNK 0 4.575 -1.087 -2.030 0.00 0.00 H+0 HETATM 43 H UNK 0 5.038 0.585 -2.385 0.00 0.00 H+0 HETATM 44 H UNK 0 4.022 1.302 -0.166 0.00 0.00 H+0 HETATM 45 H UNK 0 2.875 0.676 -1.385 0.00 0.00 H+0 HETATM 46 H UNK 0 3.113 -1.635 -0.174 0.00 0.00 H+0 HETATM 47 H UNK 0 5.312 0.955 1.659 0.00 0.00 H+0 HETATM 48 H UNK 0 1.798 -1.140 1.802 0.00 0.00 H+0 HETATM 49 H UNK 0 0.244 1.250 3.118 0.00 0.00 H+0 HETATM 50 H UNK 0 0.051 2.127 1.579 0.00 0.00 H+0 HETATM 51 H UNK 0 0.053 -2.158 1.981 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.228 -1.320 2.859 0.00 0.00 H+0 HETATM 53 H UNK 0 0.428 -0.889 3.274 0.00 0.00 H+0 HETATM 54 H UNK 0 -2.070 1.654 2.222 0.00 0.00 H+0 HETATM 55 H UNK 0 -4.420 1.592 1.653 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.708 2.101 0.106 0.00 0.00 H+0 HETATM 57 H UNK 0 -4.247 -0.738 1.155 0.00 0.00 H+0 HETATM 58 H UNK 0 -5.312 2.035 -1.149 0.00 0.00 H+0 HETATM 59 H UNK 0 -7.003 1.505 -1.128 0.00 0.00 H+0 HETATM 60 H UNK 0 -6.353 2.201 0.368 0.00 0.00 H+0 HETATM 61 H UNK 0 -7.452 0.516 1.180 0.00 0.00 H+0 HETATM 62 H UNK 0 -7.030 -1.220 0.956 0.00 0.00 H+0 HETATM 63 H UNK 0 -6.042 -0.161 2.030 0.00 0.00 H+0 HETATM 64 H UNK 0 -5.702 -2.651 -0.529 0.00 0.00 H+0 HETATM 65 H UNK 0 -5.645 -2.538 -2.295 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.406 -2.002 -2.314 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.456 -2.743 -0.660 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.453 0.052 -2.633 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.063 1.411 -1.688 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.259 0.389 -2.531 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.451 -1.999 -1.733 0.00 0.00 H+0 HETATM 72 H UNK 0 0.559 -2.442 0.046 0.00 0.00 H+0 HETATM 73 H UNK 0 0.906 -1.528 -1.421 0.00 0.00 H+0 HETATM 74 H UNK 0 1.137 1.813 -0.386 0.00 0.00 H+0 HETATM 75 H UNK 0 0.575 0.675 -1.700 0.00 0.00 H+0 HETATM 76 H UNK 0 -0.538 1.315 -0.504 0.00 0.00 H+0 CONECT 1 2 35 36 37 CONECT 2 1 3 4 CONECT 3 2 38 39 40 CONECT 4 2 5 41 CONECT 5 4 6 42 43 CONECT 6 5 7 44 45 CONECT 7 6 8 11 46 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 47 CONECT 11 7 12 33 48 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 49 50 CONECT 15 14 16 17 33 CONECT 16 15 51 52 53 CONECT 17 15 18 30 CONECT 18 17 19 54 CONECT 19 18 20 55 56 CONECT 20 19 21 28 57 CONECT 21 20 22 23 24 CONECT 22 21 58 59 60 CONECT 23 21 61 62 63 CONECT 24 21 25 26 CONECT 25 24 CONECT 26 24 27 64 65 CONECT 27 26 28 66 67 CONECT 28 27 29 30 20 CONECT 29 28 68 69 70 CONECT 30 28 31 17 CONECT 31 30 32 71 CONECT 32 31 33 72 73 CONECT 33 32 34 11 15 CONECT 34 33 74 75 76 CONECT 35 1 CONECT 36 1 CONECT 37 1 CONECT 38 3 CONECT 39 3 CONECT 40 3 CONECT 41 4 CONECT 42 5 CONECT 43 5 CONECT 44 6 CONECT 45 6 CONECT 46 7 CONECT 47 10 CONECT 48 11 CONECT 49 14 CONECT 50 14 CONECT 51 16 CONECT 52 16 CONECT 53 16 CONECT 54 18 CONECT 55 19 CONECT 56 19 CONECT 57 20 CONECT 58 22 CONECT 59 22 CONECT 60 22 CONECT 61 23 CONECT 62 23 CONECT 63 23 CONECT 64 26 CONECT 65 26 CONECT 66 27 CONECT 67 27 CONECT 68 29 CONECT 69 29 CONECT 70 29 CONECT 71 31 CONECT 72 32 CONECT 73 32 CONECT 74 34 CONECT 75 34 CONECT 76 34 MASTER 0 0 0 0 0 0 0 0 76 0 158 0 END SMILES for NP0016873 (Piptolinic acid D)[H]OC(=O)[C@]([H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C(=O)C([H])([H])[C@]2(C3=C([H])C([H])([H])[C@@]4([H])C(C(=O)C([H])([H])C([H])([H])[C@@]4(C3=C([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0016873 (Piptolinic acid D)InChI=1S/C30H42O4/c1-18(2)9-8-10-19(26(33)34)25-22(31)17-30(7)21-11-12-23-27(3,4)24(32)14-15-28(23,5)20(21)13-16-29(25,30)6/h9,11,13,19,23,25H,8,10,12,14-17H2,1-7H3,(H,33,34)/t19-,23+,25+,28-,29-,30+/m1/s1 3D Structure for NP0016873 (Piptolinic acid D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C30H42O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 466.6620 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 466.30831 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R)-6-methyl-2-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5,13-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]hept-5-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R)-6-methyl-2-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5,13-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]hept-5-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)=CCC[C@H]([C@H]1C(=O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H42O4/c1-18(2)9-8-10-19(26(33)34)25-22(31)17-30(7)21-11-12-23-27(3,4)24(32)14-15-28(23,5)20(21)13-16-29(25,30)6/h9,11,13,19,23,25H,8,10,12,14-17H2,1-7H3,(H,33,34)/t19-,23+,25+,28-,29-,30+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | MBPMNCWCPNRGJT-JLPRQSABSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | NPA023608 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78442162 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139590865 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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