Showing NP-Card for Camphoratin E (NP0009533)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 19:07:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:03:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0009533 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Camphoratin E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Camphoratin E is found in Taiwanofungus camphoratus. It was first documented in 2010 (PMID: 21028898). Based on a literature review very few articles have been published on methyl (6R)-6-[(2S,5R,6S,7S,11R,14R,15R)-5-hydroxy-2,6,15-trimethyl-9,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-2-methyl-3-methylideneheptanoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0009533 (Camphoratin E)Mrv1652307012120333D 79 82 0 0 0 0 999 V2000 5.7463 -1.0807 -2.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6256 -0.4952 -0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2734 0.0369 -0.5218 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8209 -0.6977 0.7140 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4476 -0.2439 1.1711 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5835 1.2339 1.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4106 -0.4249 0.1159 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3060 -1.8959 -0.3199 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0720 -2.0532 -0.9202 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6729 -0.7041 -0.7796 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1157 -0.6359 -0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7151 0.1421 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9630 1.1108 0.9346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5612 1.8886 1.6994 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4585 1.1614 0.7965 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0082 -0.2220 0.5257 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4233 -1.0980 1.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1784 -0.0673 0.3121 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3342 -1.5072 0.8252 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8111 0.8098 1.3390 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2971 0.4231 1.3561 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8533 0.9309 0.0563 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6867 2.3246 0.0444 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2210 0.2964 -1.1432 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4968 1.2227 -2.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7683 0.0715 -1.0572 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3909 -1.1822 -1.8438 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9055 -1.4027 -1.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3185 -2.2530 -2.3942 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7792 -0.3869 0.0208 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9589 -1.1480 -0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1471 1.0116 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2973 1.4730 0.0705 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2984 1.9092 0.9766 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6768 3.2317 1.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7191 -1.4628 -2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8987 -1.1580 -2.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4225 1.1274 -0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5419 -0.1346 -1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5240 -0.3893 1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8801 -1.7724 0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1855 -0.7464 2.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6571 1.5437 1.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1822 1.5152 2.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0267 1.8325 0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6109 0.1539 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3871 -2.5794 0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0882 -2.1207 -1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6537 -2.8678 -0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0268 -2.3407 -2.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2028 -0.0485 -1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2251 1.8954 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0601 1.4820 1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2268 -1.8106 1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8195 -0.4900 2.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3953 -1.7089 2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4114 -1.5036 1.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4554 -2.1251 0.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2324 -1.9932 0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8072 1.8894 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3810 0.5941 2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8244 0.9369 2.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4425 -0.6643 1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9425 0.6987 0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4551 2.7772 0.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7530 -0.6492 -1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1466 2.2315 -2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5727 1.2594 -2.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8741 0.9345 -3.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2103 0.9088 -1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5840 -0.9522 -2.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9750 -2.0574 -1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4340 -0.8438 0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6833 -2.1979 -0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7459 -1.1301 0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3474 -0.6791 -1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7535 3.4051 2.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9530 3.9784 0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6726 3.4823 0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 1 0 0 0 12 18 1 0 0 0 0 18 19 1 1 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 1 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 2 0 0 0 0 2 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 16 7 1 0 0 0 0 26 18 1 0 0 0 0 16 10 1 0 0 0 0 28 11 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 4 40 1 0 0 0 0 4 41 1 0 0 0 0 5 42 1 1 0 0 0 6 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 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 10 51 1 6 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 64 1 1 0 0 0 23 65 1 0 0 0 0 24 66 1 6 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 26 70 1 6 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 30 73 1 1 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 35 77 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 M END 3D MOL for NP0009533 (Camphoratin E)RDKit 3D 79 82 0 0 0 0 0 0 0 0999 V2000 5.7463 -1.0807 -2.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6256 -0.4952 -0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2734 0.0369 -0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8209 -0.6977 0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4476 -0.2439 1.1711 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5835 1.2339 1.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4106 -0.4249 0.1159 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3060 -1.8959 -0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0720 -2.0532 -0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6729 -0.7041 -0.7796 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1157 -0.6359 -0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7151 0.1421 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9630 1.1108 0.9346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5612 1.8886 1.6994 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4585 1.1614 0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 -0.2220 0.5257 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4233 -1.0980 1.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1784 -0.0673 0.3121 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3342 -1.5072 0.8252 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8111 0.8098 1.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2971 0.4231 1.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8533 0.9309 0.0563 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6867 2.3246 0.0444 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2210 0.2964 -1.1432 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4968 1.2227 -2.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7683 0.0715 -1.0572 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3909 -1.1822 -1.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9055 -1.4027 -1.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3185 -2.2530 -2.3942 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7792 -0.3869 0.0208 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9589 -1.1480 -0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1471 1.0116 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2973 1.4730 0.0705 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2984 1.9092 0.9766 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6768 3.2317 1.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7191 -1.4628 -2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8987 -1.1580 -2.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4225 1.1274 -0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5419 -0.1346 -1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5240 -0.3893 1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8801 -1.7724 0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1855 -0.7464 2.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6571 1.5437 1.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1822 1.5152 2.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0267 1.8325 0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6109 0.1539 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3871 -2.5794 0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0882 -2.1207 -1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6537 -2.8678 -0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0268 -2.3407 -2.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2028 -0.0485 -1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2251 1.8954 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0601 1.4820 1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2268 -1.8106 1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8195 -0.4900 2.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3953 -1.7089 2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4114 -1.5036 1.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4554 -2.1251 0.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2324 -1.9932 0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8072 1.8894 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3810 0.5941 2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8244 0.9369 2.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4425 -0.6643 1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9425 0.6987 0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4551 2.7772 0.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7530 -0.6492 -1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1466 2.2315 -2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5727 1.2594 -2.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8741 0.9345 -3.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2103 0.9088 -1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5840 -0.9522 -2.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9750 -2.0574 -1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4340 -0.8438 0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6833 -2.1979 -0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7459 -1.1301 0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3474 -0.6791 -1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7535 3.4051 2.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9530 3.9784 0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6726 3.4823 0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 1 12 18 1 0 18 19 1 1 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 2 30 1 0 30 31 1 0 30 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 16 7 1 0 26 18 1 0 16 10 1 0 28 11 1 0 1 36 1 0 1 37 1 0 3 38 1 0 3 39 1 0 4 40 1 0 4 41 1 0 5 42 1 1 6 43 1 0 6 44 1 0 6 45 1 0 7 46 1 6 8 47 1 0 8 48 1 0 9 49 1 0 9 50 1 0 10 51 1 6 15 52 1 0 15 53 1 0 17 54 1 0 17 55 1 0 17 56 1 0 19 57 1 0 19 58 1 0 19 59 1 0 20 60 1 0 20 61 1 0 21 62 1 0 21 63 1 0 22 64 1 1 23 65 1 0 24 66 1 6 25 67 1 0 25 68 1 0 25 69 1 0 26 70 1 6 27 71 1 0 27 72 1 0 30 73 1 1 31 74 1 0 31 75 1 0 31 76 1 0 35 77 1 0 35 78 1 0 35 79 1 0 M END 3D SDF for NP0009533 (Camphoratin E)Mrv1652307012120333D 79 82 0 0 0 0 999 V2000 5.7463 -1.0807 -2.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6256 -0.4952 -0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2734 0.0369 -0.5218 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8209 -0.6977 0.7140 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4476 -0.2439 1.1711 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5835 1.2339 1.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4106 -0.4249 0.1159 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3060 -1.8959 -0.3199 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0720 -2.0532 -0.9202 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6729 -0.7041 -0.7796 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1157 -0.6359 -0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7151 0.1421 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9630 1.1108 0.9346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5612 1.8886 1.6994 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4585 1.1614 0.7965 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0082 -0.2220 0.5257 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4233 -1.0980 1.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1784 -0.0673 0.3121 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3342 -1.5072 0.8252 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8111 0.8098 1.3390 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2971 0.4231 1.3561 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8533 0.9309 0.0563 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6867 2.3246 0.0444 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2210 0.2964 -1.1432 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4968 1.2227 -2.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7683 0.0715 -1.0572 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3909 -1.1822 -1.8438 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9055 -1.4027 -1.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3185 -2.2530 -2.3942 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7792 -0.3869 0.0208 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9589 -1.1480 -0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1471 1.0116 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2973 1.4730 0.0705 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2984 1.9092 0.9766 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6768 3.2317 1.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7191 -1.4628 -2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8987 -1.1580 -2.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4225 1.1274 -0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5419 -0.1346 -1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5240 -0.3893 1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8801 -1.7724 0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1855 -0.7464 2.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6571 1.5437 1.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1822 1.5152 2.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0267 1.8325 0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6109 0.1539 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3871 -2.5794 0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0882 -2.1207 -1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6537 -2.8678 -0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0268 -2.3407 -2.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2028 -0.0485 -1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2251 1.8954 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0601 1.4820 1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2268 -1.8106 1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8195 -0.4900 2.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3953 -1.7089 2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4114 -1.5036 1.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4554 -2.1251 0.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2324 -1.9932 0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8072 1.8894 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3810 0.5941 2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8244 0.9369 2.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4425 -0.6643 1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9425 0.6987 0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4551 2.7772 0.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7530 -0.6492 -1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1466 2.2315 -2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5727 1.2594 -2.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8741 0.9345 -3.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2103 0.9088 -1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5840 -0.9522 -2.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9750 -2.0574 -1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4340 -0.8438 0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6833 -2.1979 -0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7459 -1.1301 0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3474 -0.6791 -1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7535 3.4051 2.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9530 3.9784 0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6726 3.4823 0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 1 0 0 0 12 18 1 0 0 0 0 18 19 1 1 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 1 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 2 0 0 0 0 2 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 16 7 1 0 0 0 0 26 18 1 0 0 0 0 16 10 1 0 0 0 0 28 11 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 4 40 1 0 0 0 0 4 41 1 0 0 0 0 5 42 1 1 0 0 0 6 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 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 10 51 1 6 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 64 1 1 0 0 0 23 65 1 0 0 0 0 24 66 1 6 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 26 70 1 6 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 30 73 1 1 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 35 77 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 M END > <DATABASE_ID> NP0009533 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C(C(=O)C([H])([H])[C@@]2([H])[C@]1([H])C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])[C@]([H])(C(=O)OC([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C3=O)C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H44O5/c1-16(18(3)28(34)35-7)8-9-17(2)20-10-11-21-26-24(32)14-22-19(4)23(31)12-13-29(22,5)27(26)25(33)15-30(20,21)6/h17-23,31H,1,8-15H2,2-7H3/t17-,18-,19+,20-,21+,22+,23-,29+,30-/m1/s1 > <INCHI_KEY> DVWMQGAGJCMGQF-BBIVRDCWSA-N > <FORMULA> C30H44O5 > <MOLECULAR_WEIGHT> 484.677 > <EXACT_MASS> 484.318874517 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 79 > <JCHEM_AVERAGE_POLARIZABILITY> 56.60113621252657 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> methyl (2R,6R)-6-[(2S,5R,6S,7S,11R,14R,15R)-5-hydroxy-2,6,15-trimethyl-9,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-3-methylideneheptanoate > <ALOGPS_LOGP> 3.75 > <JCHEM_LOGP> 5.120630068000001 > <ALOGPS_LOGS> -5.49 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 19.501776578485515 > <JCHEM_PKA_STRONGEST_ACIDIC> 19.022482595138914 > <JCHEM_PKA_STRONGEST_BASIC> -1.0393650240429824 > <JCHEM_POLAR_SURFACE_AREA> 80.67 > <JCHEM_REFRACTIVITY> 136.9944 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.56e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> methyl (2R,6R)-6-[(2S,5R,6S,7S,11R,14R,15R)-5-hydroxy-2,6,15-trimethyl-9,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-3-methylideneheptanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0009533 (Camphoratin E)RDKit 3D 79 82 0 0 0 0 0 0 0 0999 V2000 5.7463 -1.0807 -2.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6256 -0.4952 -0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2734 0.0369 -0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8209 -0.6977 0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4476 -0.2439 1.1711 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5835 1.2339 1.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4106 -0.4249 0.1159 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3060 -1.8959 -0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0720 -2.0532 -0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6729 -0.7041 -0.7796 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1157 -0.6359 -0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7151 0.1421 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9630 1.1108 0.9346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5612 1.8886 1.6994 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4585 1.1614 0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 -0.2220 0.5257 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4233 -1.0980 1.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1784 -0.0673 0.3121 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3342 -1.5072 0.8252 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8111 0.8098 1.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2971 0.4231 1.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8533 0.9309 0.0563 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6867 2.3246 0.0444 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2210 0.2964 -1.1432 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4968 1.2227 -2.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7683 0.0715 -1.0572 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3909 -1.1822 -1.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9055 -1.4027 -1.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3185 -2.2530 -2.3942 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7792 -0.3869 0.0208 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9589 -1.1480 -0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1471 1.0116 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2973 1.4730 0.0705 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2984 1.9092 0.9766 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6768 3.2317 1.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7191 -1.4628 -2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8987 -1.1580 -2.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4225 1.1274 -0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5419 -0.1346 -1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5240 -0.3893 1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8801 -1.7724 0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1855 -0.7464 2.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6571 1.5437 1.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1822 1.5152 2.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0267 1.8325 0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6109 0.1539 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3871 -2.5794 0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0882 -2.1207 -1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6537 -2.8678 -0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0268 -2.3407 -2.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2028 -0.0485 -1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2251 1.8954 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0601 1.4820 1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2268 -1.8106 1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8195 -0.4900 2.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3953 -1.7089 2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4114 -1.5036 1.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4554 -2.1251 0.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2324 -1.9932 0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8072 1.8894 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3810 0.5941 2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8244 0.9369 2.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4425 -0.6643 1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9425 0.6987 0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4551 2.7772 0.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7530 -0.6492 -1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1466 2.2315 -2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5727 1.2594 -2.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8741 0.9345 -3.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2103 0.9088 -1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5840 -0.9522 -2.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9750 -2.0574 -1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4340 -0.8438 0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6833 -2.1979 -0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7459 -1.1301 0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3474 -0.6791 -1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7535 3.4051 2.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9530 3.9784 0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6726 3.4823 0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 1 12 18 1 0 18 19 1 1 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 2 30 1 0 30 31 1 0 30 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 16 7 1 0 26 18 1 0 16 10 1 0 28 11 1 0 1 36 1 0 1 37 1 0 3 38 1 0 3 39 1 0 4 40 1 0 4 41 1 0 5 42 1 1 6 43 1 0 6 44 1 0 6 45 1 0 7 46 1 6 8 47 1 0 8 48 1 0 9 49 1 0 9 50 1 0 10 51 1 6 15 52 1 0 15 53 1 0 17 54 1 0 17 55 1 0 17 56 1 0 19 57 1 0 19 58 1 0 19 59 1 0 20 60 1 0 20 61 1 0 21 62 1 0 21 63 1 0 22 64 1 1 23 65 1 0 24 66 1 6 25 67 1 0 25 68 1 0 25 69 1 0 26 70 1 6 27 71 1 0 27 72 1 0 30 73 1 1 31 74 1 0 31 75 1 0 31 76 1 0 35 77 1 0 35 78 1 0 35 79 1 0 M END PDB for NP0009533 (Camphoratin E)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 5.746 -1.081 -2.108 0.00 0.00 C+0 HETATM 2 C UNK 0 5.626 -0.495 -0.903 0.00 0.00 C+0 HETATM 3 C UNK 0 4.273 0.037 -0.522 0.00 0.00 C+0 HETATM 4 C UNK 0 3.821 -0.698 0.714 0.00 0.00 C+0 HETATM 5 C UNK 0 2.448 -0.244 1.171 0.00 0.00 C+0 HETATM 6 C UNK 0 2.583 1.234 1.459 0.00 0.00 C+0 HETATM 7 C UNK 0 1.411 -0.425 0.116 0.00 0.00 C+0 HETATM 8 C UNK 0 1.306 -1.896 -0.320 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.072 -2.053 -0.920 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.673 -0.704 -0.780 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.116 -0.636 -0.748 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.715 0.142 0.164 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.963 1.111 0.935 0.00 0.00 C+0 HETATM 14 O UNK 0 -2.561 1.889 1.699 0.00 0.00 O+0 HETATM 15 C UNK 0 -0.459 1.161 0.797 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.008 -0.222 0.526 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.423 -1.098 1.681 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.178 -0.067 0.312 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.334 -1.507 0.825 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.811 0.810 1.339 0.00 0.00 C+0 HETATM 21 C UNK 0 -6.297 0.423 1.356 0.00 0.00 C+0 HETATM 22 C UNK 0 -6.853 0.931 0.056 0.00 0.00 C+0 HETATM 23 O UNK 0 -6.687 2.325 0.044 0.00 0.00 O+0 HETATM 24 C UNK 0 -6.221 0.296 -1.143 0.00 0.00 C+0 HETATM 25 C UNK 0 -6.497 1.223 -2.331 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.768 0.072 -1.057 0.00 0.00 C+0 HETATM 27 C UNK 0 -4.391 -1.182 -1.844 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.906 -1.403 -1.698 0.00 0.00 C+0 HETATM 29 O UNK 0 -2.318 -2.253 -2.394 0.00 0.00 O+0 HETATM 30 C UNK 0 6.779 -0.387 0.021 0.00 0.00 C+0 HETATM 31 C UNK 0 7.959 -1.148 -0.535 0.00 0.00 C+0 HETATM 32 C UNK 0 7.147 1.012 0.352 0.00 0.00 C+0 HETATM 33 O UNK 0 8.297 1.473 0.071 0.00 0.00 O+0 HETATM 34 O UNK 0 6.298 1.909 0.977 0.00 0.00 O+0 HETATM 35 C UNK 0 6.677 3.232 1.278 0.00 0.00 C+0 HETATM 36 H UNK 0 6.719 -1.463 -2.381 0.00 0.00 H+0 HETATM 37 H UNK 0 4.899 -1.158 -2.763 0.00 0.00 H+0 HETATM 38 H UNK 0 4.423 1.127 -0.343 0.00 0.00 H+0 HETATM 39 H UNK 0 3.542 -0.135 -1.318 0.00 0.00 H+0 HETATM 40 H UNK 0 4.524 -0.389 1.542 0.00 0.00 H+0 HETATM 41 H UNK 0 3.880 -1.772 0.527 0.00 0.00 H+0 HETATM 42 H UNK 0 2.186 -0.746 2.117 0.00 0.00 H+0 HETATM 43 H UNK 0 3.657 1.544 1.502 0.00 0.00 H+0 HETATM 44 H UNK 0 2.182 1.515 2.458 0.00 0.00 H+0 HETATM 45 H UNK 0 2.027 1.833 0.713 0.00 0.00 H+0 HETATM 46 H UNK 0 1.611 0.154 -0.798 0.00 0.00 H+0 HETATM 47 H UNK 0 1.387 -2.579 0.543 0.00 0.00 H+0 HETATM 48 H UNK 0 2.088 -2.121 -1.093 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.654 -2.868 -0.454 0.00 0.00 H+0 HETATM 50 H UNK 0 0.027 -2.341 -2.008 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.203 -0.049 -1.571 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.225 1.895 -0.010 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.060 1.482 1.791 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.227 -1.811 1.406 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.820 -0.490 2.520 0.00 0.00 H+0 HETATM 56 H UNK 0 0.395 -1.709 2.098 0.00 0.00 H+0 HETATM 57 H UNK 0 -4.411 -1.504 1.946 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.455 -2.125 0.590 0.00 0.00 H+0 HETATM 59 H UNK 0 -5.232 -1.993 0.445 0.00 0.00 H+0 HETATM 60 H UNK 0 -4.807 1.889 1.075 0.00 0.00 H+0 HETATM 61 H UNK 0 -4.381 0.594 2.335 0.00 0.00 H+0 HETATM 62 H UNK 0 -6.824 0.937 2.183 0.00 0.00 H+0 HETATM 63 H UNK 0 -6.442 -0.664 1.397 0.00 0.00 H+0 HETATM 64 H UNK 0 -7.942 0.699 0.053 0.00 0.00 H+0 HETATM 65 H UNK 0 -7.455 2.777 0.515 0.00 0.00 H+0 HETATM 66 H UNK 0 -6.753 -0.649 -1.379 0.00 0.00 H+0 HETATM 67 H UNK 0 -6.147 2.232 -2.008 0.00 0.00 H+0 HETATM 68 H UNK 0 -7.573 1.259 -2.568 0.00 0.00 H+0 HETATM 69 H UNK 0 -5.874 0.935 -3.198 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.210 0.909 -1.566 0.00 0.00 H+0 HETATM 71 H UNK 0 -4.584 -0.952 -2.911 0.00 0.00 H+0 HETATM 72 H UNK 0 -4.975 -2.057 -1.574 0.00 0.00 H+0 HETATM 73 H UNK 0 6.434 -0.844 0.990 0.00 0.00 H+0 HETATM 74 H UNK 0 7.683 -2.198 -0.744 0.00 0.00 H+0 HETATM 75 H UNK 0 8.746 -1.130 0.267 0.00 0.00 H+0 HETATM 76 H UNK 0 8.347 -0.679 -1.441 0.00 0.00 H+0 HETATM 77 H UNK 0 6.753 3.405 2.380 0.00 0.00 H+0 HETATM 78 H UNK 0 5.953 3.978 0.900 0.00 0.00 H+0 HETATM 79 H UNK 0 7.673 3.482 0.840 0.00 0.00 H+0 CONECT 1 2 36 37 CONECT 2 1 3 30 CONECT 3 2 4 38 39 CONECT 4 3 5 40 41 CONECT 5 4 6 7 42 CONECT 6 5 43 44 45 CONECT 7 5 8 16 46 CONECT 8 7 9 47 48 CONECT 9 8 10 49 50 CONECT 10 9 11 16 51 CONECT 11 10 12 28 CONECT 12 11 13 18 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 52 53 CONECT 16 15 17 7 10 CONECT 17 16 54 55 56 CONECT 18 12 19 20 26 CONECT 19 18 57 58 59 CONECT 20 18 21 60 61 CONECT 21 20 22 62 63 CONECT 22 21 23 24 64 CONECT 23 22 65 CONECT 24 22 25 26 66 CONECT 25 24 67 68 69 CONECT 26 24 27 18 70 CONECT 27 26 28 71 72 CONECT 28 27 29 11 CONECT 29 28 CONECT 30 2 31 32 73 CONECT 31 30 74 75 76 CONECT 32 30 33 34 CONECT 33 32 CONECT 34 32 35 CONECT 35 34 77 78 79 CONECT 36 1 CONECT 37 1 CONECT 38 3 CONECT 39 3 CONECT 40 4 CONECT 41 4 CONECT 42 5 CONECT 43 6 CONECT 44 6 CONECT 45 6 CONECT 46 7 CONECT 47 8 CONECT 48 8 CONECT 49 9 CONECT 50 9 CONECT 51 10 CONECT 52 15 CONECT 53 15 CONECT 54 17 CONECT 55 17 CONECT 56 17 CONECT 57 19 CONECT 58 19 CONECT 59 19 CONECT 60 20 CONECT 61 20 CONECT 62 21 CONECT 63 21 CONECT 64 22 CONECT 65 23 CONECT 66 24 CONECT 67 25 CONECT 68 25 CONECT 69 25 CONECT 70 26 CONECT 71 27 CONECT 72 27 CONECT 73 30 CONECT 74 31 CONECT 75 31 CONECT 76 31 CONECT 77 35 CONECT 78 35 CONECT 79 35 MASTER 0 0 0 0 0 0 0 0 79 0 164 0 END SMILES for NP0009533 (Camphoratin E)[H]O[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C(C(=O)C([H])([H])[C@@]2([H])[C@]1([H])C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])[C@]([H])(C(=O)OC([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C3=O)C([H])([H])[H] INCHI for NP0009533 (Camphoratin E)InChI=1S/C30H44O5/c1-16(18(3)28(34)35-7)8-9-17(2)20-10-11-21-26-24(32)14-22-19(4)23(31)12-13-29(22,5)27(26)25(33)15-30(20,21)6/h17-23,31H,1,8-15H2,2-7H3/t17-,18-,19+,20-,21+,22+,23-,29+,30-/m1/s1 3D Structure for NP0009533 (Camphoratin E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C30H44O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 484.6770 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 484.31887 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | methyl (2R,6R)-6-[(2S,5R,6S,7S,11R,14R,15R)-5-hydroxy-2,6,15-trimethyl-9,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-3-methylideneheptanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | methyl (2R,6R)-6-[(2S,5R,6S,7S,11R,14R,15R)-5-hydroxy-2,6,15-trimethyl-9,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-3-methylideneheptanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC(=O)C(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@@H](O)[C@@H](C)[C@@H]1CC3=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H44O5/c1-16(18(3)28(34)35-7)8-9-17(2)20-10-11-21-26-24(32)14-22-19(4)23(31)12-13-29(22,5)27(26)25(33)15-30(20,21)6/h17-23,31H,1,8-15H2,2-7H3/t17-,18?,19+,20-,21+,22+,23-,29+,30-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | DVWMQGAGJCMGQF-BBIVRDCWSA-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 | NPA001333 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 26380806 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 50900757 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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