Showing NP-Card for Mangicol G (NP0003378)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 00:39:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:46:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003378 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Mangicol G | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Mangicol G is found in Fusarium heterosporum. It was first documented in 2000 (PMID: 10956462). Based on a literature review very few articles have been published on 1-(2-methyloxiran-2-yl)-3-[(1S,2S,5S,6R,7R,10R,13S)-2,7,10,13-tetramethyltetracyclo[10.3.0.0¹,⁵.0⁶,¹⁰]Pentadec-11-en-7-yl]propane-1,2-diol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0003378 (Mangicol G)Mrv1652306242117473D 68 72 0 0 0 0 999 V2000 -5.5337 -0.2960 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5967 0.3411 -0.4310 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5047 1.8387 -0.2657 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0602 2.1162 -0.6359 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3545 0.9308 0.0408 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2067 -0.1720 -0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7027 -1.3655 -0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2848 -1.6373 -0.3969 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1389 -2.7832 0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6602 -2.1778 -1.7007 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7736 -2.2558 -1.2185 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9859 -0.8099 -0.7058 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3602 -0.0307 -1.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0228 -0.7691 0.3456 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3941 -1.2033 0.0518 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4860 -2.5102 -0.4241 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3024 -0.3198 -0.7100 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6019 -0.9412 -0.5865 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5366 1.0127 0.0109 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5783 1.0227 1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5728 2.1939 -0.9315 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5260 1.9271 0.1174 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3730 -0.4935 -0.1356 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9349 0.8108 -0.5435 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3118 1.9957 0.1628 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8118 1.8943 1.5849 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2062 1.2628 1.4687 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3745 0.1408 2.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0875 -0.6024 1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3591 0.4156 0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0536 -1.2001 0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0331 0.1681 -1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1261 2.3840 -1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7710 2.1916 0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9322 2.1213 -1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7737 3.0632 -0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3321 -2.2238 -0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1126 -2.9335 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4058 -2.5773 1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9854 -3.7592 0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0661 -3.1571 -1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7287 -1.4183 -2.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 -2.9803 -0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4062 -2.4583 -2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 0.8695 -1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4988 0.2182 -2.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9929 -0.6874 -2.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6265 -1.3735 1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0678 0.2638 0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8967 -1.2954 1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4285 -2.7865 -0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1246 -0.1614 -1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7590 -1.5217 -1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2660 1.8833 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1310 0.0572 1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1108 1.1111 2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0506 2.1201 -1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1353 3.0940 -0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2630 -0.4426 0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0866 0.9823 -1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7549 2.1040 0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7716 2.9135 -0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8489 2.9114 2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1505 1.2888 2.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9202 2.0878 1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1329 0.4049 3.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4291 -0.0084 3.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7484 -0.7885 1.9926 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 5 4 1 6 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 1 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 6 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 1 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 12 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 6 2 1 0 0 0 0 23 8 1 0 0 0 0 24 5 1 0 0 0 0 27 5 1 0 0 0 0 22 19 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 32 1 6 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 7 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 1 0 0 0 16 51 1 0 0 0 0 17 52 1 6 0 0 0 18 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 23 59 1 1 0 0 0 24 60 1 6 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 1 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 M END 3D MOL for NP0003378 (Mangicol G)RDKit 3D 68 72 0 0 0 0 0 0 0 0999 V2000 -5.5337 -0.2960 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5967 0.3411 -0.4310 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5047 1.8387 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0602 2.1162 -0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3545 0.9308 0.0408 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2067 -0.1720 -0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7027 -1.3655 -0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2848 -1.6373 -0.3969 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1389 -2.7832 0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6602 -2.1778 -1.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7736 -2.2558 -1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9859 -0.8099 -0.7058 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3602 -0.0307 -1.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0228 -0.7691 0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3941 -1.2033 0.0518 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4860 -2.5102 -0.4241 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3024 -0.3198 -0.7100 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6019 -0.9412 -0.5865 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5366 1.0127 0.0109 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5783 1.0227 1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5728 2.1939 -0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 1.9271 0.1174 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3730 -0.4935 -0.1356 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9349 0.8108 -0.5435 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3118 1.9957 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8118 1.8943 1.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2062 1.2628 1.4687 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3745 0.1408 2.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0875 -0.6024 1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3591 0.4156 0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0536 -1.2001 0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0331 0.1681 -1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1261 2.3840 -1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7710 2.1916 0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9322 2.1213 -1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7737 3.0632 -0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3321 -2.2238 -0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1126 -2.9335 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4058 -2.5773 1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9854 -3.7592 0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0661 -3.1571 -1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7287 -1.4183 -2.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 -2.9803 -0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4062 -2.4583 -2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 0.8695 -1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4988 0.2182 -2.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9929 -0.6874 -2.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6265 -1.3735 1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0678 0.2638 0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8967 -1.2954 1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4285 -2.7865 -0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1246 -0.1614 -1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7590 -1.5217 -1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2660 1.8833 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1310 0.0572 1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1108 1.1111 2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0506 2.1201 -1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1353 3.0940 -0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2630 -0.4426 0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0866 0.9823 -1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7549 2.1040 0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7716 2.9135 -0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8489 2.9114 2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1505 1.2888 2.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9202 2.0878 1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1329 0.4049 3.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4291 -0.0084 3.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7484 -0.7885 1.9926 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 5 4 1 6 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 1 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 6 12 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 1 0 19 20 1 1 19 21 1 0 21 22 1 0 12 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 6 2 1 0 23 8 1 0 24 5 1 0 27 5 1 0 22 19 1 0 1 29 1 0 1 30 1 0 1 31 1 0 2 32 1 6 3 33 1 0 3 34 1 0 4 35 1 0 4 36 1 0 7 37 1 0 9 38 1 0 9 39 1 0 9 40 1 0 10 41 1 0 10 42 1 0 11 43 1 0 11 44 1 0 13 45 1 0 13 46 1 0 13 47 1 0 14 48 1 0 14 49 1 0 15 50 1 1 16 51 1 0 17 52 1 6 18 53 1 0 20 54 1 0 20 55 1 0 20 56 1 0 21 57 1 0 21 58 1 0 23 59 1 1 24 60 1 6 25 61 1 0 25 62 1 0 26 63 1 0 26 64 1 0 27 65 1 1 28 66 1 0 28 67 1 0 28 68 1 0 M END 3D SDF for NP0003378 (Mangicol G)Mrv1652306242117473D 68 72 0 0 0 0 999 V2000 -5.5337 -0.2960 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5967 0.3411 -0.4310 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5047 1.8387 -0.2657 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0602 2.1162 -0.6359 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3545 0.9308 0.0408 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2067 -0.1720 -0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7027 -1.3655 -0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2848 -1.6373 -0.3969 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1389 -2.7832 0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6602 -2.1778 -1.7007 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7736 -2.2558 -1.2185 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9859 -0.8099 -0.7058 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3602 -0.0307 -1.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0228 -0.7691 0.3456 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3941 -1.2033 0.0518 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4860 -2.5102 -0.4241 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3024 -0.3198 -0.7100 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6019 -0.9412 -0.5865 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5366 1.0127 0.0109 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5783 1.0227 1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5728 2.1939 -0.9315 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5260 1.9271 0.1174 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3730 -0.4935 -0.1356 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9349 0.8108 -0.5435 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3118 1.9957 0.1628 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8118 1.8943 1.5849 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2062 1.2628 1.4687 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3745 0.1408 2.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0875 -0.6024 1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3591 0.4156 0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0536 -1.2001 0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0331 0.1681 -1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1261 2.3840 -1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7710 2.1916 0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9322 2.1213 -1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7737 3.0632 -0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3321 -2.2238 -0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1126 -2.9335 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4058 -2.5773 1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9854 -3.7592 0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0661 -3.1571 -1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7287 -1.4183 -2.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 -2.9803 -0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4062 -2.4583 -2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 0.8695 -1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4988 0.2182 -2.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9929 -0.6874 -2.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6265 -1.3735 1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0678 0.2638 0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8967 -1.2954 1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4285 -2.7865 -0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1246 -0.1614 -1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7590 -1.5217 -1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2660 1.8833 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1310 0.0572 1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1108 1.1111 2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0506 2.1201 -1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1353 3.0940 -0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2630 -0.4426 0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0866 0.9823 -1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7549 2.1040 0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7716 2.9135 -0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8489 2.9114 2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1505 1.2888 2.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9202 2.0878 1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1329 0.4049 3.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4291 -0.0084 3.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7484 -0.7885 1.9926 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 5 4 1 6 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 1 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 6 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 1 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 12 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 6 2 1 0 0 0 0 23 8 1 0 0 0 0 24 5 1 0 0 0 0 27 5 1 0 0 0 0 22 19 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 32 1 6 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 7 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 1 0 0 0 16 51 1 0 0 0 0 17 52 1 6 0 0 0 18 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 23 59 1 1 0 0 0 24 60 1 6 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 1 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 M END > <DATABASE_ID> NP0003378 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]([H])(C([H])([H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])=C3[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]33[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@]12[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]1(OC1([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C25H40O3/c1-15-8-9-25-16(2)6-7-17(25)20-22(3,12-18(15)25)10-11-23(20,4)13-19(26)21(27)24(5)14-28-24/h12,15-17,19-21,26-27H,6-11,13-14H2,1-5H3/t15-,16-,17-,19+,20-,21-,22+,23+,24+,25-/m0/s1 > <INCHI_KEY> ACLFJDGGWZBSDG-GMVWAGKESA-N > <FORMULA> C25H40O3 > <MOLECULAR_WEIGHT> 388.592 > <EXACT_MASS> 388.297745148 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 68 > <JCHEM_AVERAGE_POLARIZABILITY> 45.37875285152673 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (1S,2R)-1-[(2R)-2-methyloxiran-2-yl]-3-[(1S,2S,5S,6R,7R,10R,13S)-2,7,10,13-tetramethyltetracyclo[10.3.0.0^{1,5}.0^{6,10}]pentadec-11-en-7-yl]propane-1,2-diol > <ALOGPS_LOGP> 4.16 > <JCHEM_LOGP> 3.9598203893333332 > <ALOGPS_LOGS> -4.65 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.967192950792949 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.970679181972162 > <JCHEM_PKA_STRONGEST_BASIC> -3.1942203097505804 > <JCHEM_POLAR_SURFACE_AREA> 52.99 > <JCHEM_REFRACTIVITY> 112.21179999999995 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 8.66e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,2R)-1-[(2R)-2-methyloxiran-2-yl]-3-[(1S,2S,5S,6R,7R,10R,13S)-2,7,10,13-tetramethyltetracyclo[10.3.0.0^{1,5}.0^{6,10}]pentadec-11-en-7-yl]propane-1,2-diol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0003378 (Mangicol G)RDKit 3D 68 72 0 0 0 0 0 0 0 0999 V2000 -5.5337 -0.2960 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5967 0.3411 -0.4310 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5047 1.8387 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0602 2.1162 -0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3545 0.9308 0.0408 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2067 -0.1720 -0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7027 -1.3655 -0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2848 -1.6373 -0.3969 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1389 -2.7832 0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6602 -2.1778 -1.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7736 -2.2558 -1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9859 -0.8099 -0.7058 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3602 -0.0307 -1.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0228 -0.7691 0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3941 -1.2033 0.0518 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4860 -2.5102 -0.4241 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3024 -0.3198 -0.7100 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6019 -0.9412 -0.5865 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5366 1.0127 0.0109 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5783 1.0227 1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5728 2.1939 -0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 1.9271 0.1174 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3730 -0.4935 -0.1356 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9349 0.8108 -0.5435 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3118 1.9957 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8118 1.8943 1.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2062 1.2628 1.4687 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3745 0.1408 2.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0875 -0.6024 1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3591 0.4156 0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0536 -1.2001 0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0331 0.1681 -1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1261 2.3840 -1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7710 2.1916 0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9322 2.1213 -1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7737 3.0632 -0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3321 -2.2238 -0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1126 -2.9335 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4058 -2.5773 1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9854 -3.7592 0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0661 -3.1571 -1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7287 -1.4183 -2.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 -2.9803 -0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4062 -2.4583 -2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 0.8695 -1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4988 0.2182 -2.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9929 -0.6874 -2.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6265 -1.3735 1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0678 0.2638 0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8967 -1.2954 1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4285 -2.7865 -0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1246 -0.1614 -1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7590 -1.5217 -1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2660 1.8833 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1310 0.0572 1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1108 1.1111 2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0506 2.1201 -1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1353 3.0940 -0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2630 -0.4426 0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0866 0.9823 -1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7549 2.1040 0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7716 2.9135 -0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8489 2.9114 2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1505 1.2888 2.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9202 2.0878 1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1329 0.4049 3.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4291 -0.0084 3.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7484 -0.7885 1.9926 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 5 4 1 6 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 1 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 6 12 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 1 0 19 20 1 1 19 21 1 0 21 22 1 0 12 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 6 2 1 0 23 8 1 0 24 5 1 0 27 5 1 0 22 19 1 0 1 29 1 0 1 30 1 0 1 31 1 0 2 32 1 6 3 33 1 0 3 34 1 0 4 35 1 0 4 36 1 0 7 37 1 0 9 38 1 0 9 39 1 0 9 40 1 0 10 41 1 0 10 42 1 0 11 43 1 0 11 44 1 0 13 45 1 0 13 46 1 0 13 47 1 0 14 48 1 0 14 49 1 0 15 50 1 1 16 51 1 0 17 52 1 6 18 53 1 0 20 54 1 0 20 55 1 0 20 56 1 0 21 57 1 0 21 58 1 0 23 59 1 1 24 60 1 6 25 61 1 0 25 62 1 0 26 63 1 0 26 64 1 0 27 65 1 1 28 66 1 0 28 67 1 0 28 68 1 0 M END PDB for NP0003378 (Mangicol G)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 -5.534 -0.296 0.544 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.597 0.341 -0.431 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.505 1.839 -0.266 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.060 2.116 -0.636 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.354 0.931 0.041 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.207 -0.172 -0.341 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.703 -1.365 -0.550 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.285 -1.637 -0.397 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.139 -2.783 0.592 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.660 -2.178 -1.701 0.00 0.00 C+0 HETATM 11 C UNK 0 0.774 -2.256 -1.218 0.00 0.00 C+0 HETATM 12 C UNK 0 0.986 -0.810 -0.706 0.00 0.00 C+0 HETATM 13 C UNK 0 1.360 -0.031 -1.904 0.00 0.00 C+0 HETATM 14 C UNK 0 2.023 -0.769 0.346 0.00 0.00 C+0 HETATM 15 C UNK 0 3.394 -1.203 0.052 0.00 0.00 C+0 HETATM 16 O UNK 0 3.486 -2.510 -0.424 0.00 0.00 O+0 HETATM 17 C UNK 0 4.302 -0.320 -0.710 0.00 0.00 C+0 HETATM 18 O UNK 0 5.602 -0.941 -0.587 0.00 0.00 O+0 HETATM 19 C UNK 0 4.537 1.013 0.011 0.00 0.00 C+0 HETATM 20 C UNK 0 5.578 1.023 1.117 0.00 0.00 C+0 HETATM 21 C UNK 0 4.573 2.194 -0.932 0.00 0.00 C+0 HETATM 22 O UNK 0 3.526 1.927 0.117 0.00 0.00 O+0 HETATM 23 C UNK 0 -0.373 -0.494 -0.136 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.935 0.811 -0.544 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.312 1.996 0.163 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.812 1.894 1.585 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.206 1.263 1.469 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.374 0.141 2.437 0.00 0.00 C+0 HETATM 29 H UNK 0 -5.088 -0.602 1.488 0.00 0.00 H+0 HETATM 30 H UNK 0 -6.359 0.416 0.789 0.00 0.00 H+0 HETATM 31 H UNK 0 -6.054 -1.200 0.128 0.00 0.00 H+0 HETATM 32 H UNK 0 -5.033 0.168 -1.458 0.00 0.00 H+0 HETATM 33 H UNK 0 -5.126 2.384 -1.012 0.00 0.00 H+0 HETATM 34 H UNK 0 -4.771 2.192 0.732 0.00 0.00 H+0 HETATM 35 H UNK 0 -2.932 2.121 -1.716 0.00 0.00 H+0 HETATM 36 H UNK 0 -2.774 3.063 -0.123 0.00 0.00 H+0 HETATM 37 H UNK 0 -3.332 -2.224 -0.854 0.00 0.00 H+0 HETATM 38 H UNK 0 -2.113 -2.934 1.150 0.00 0.00 H+0 HETATM 39 H UNK 0 -0.406 -2.577 1.393 0.00 0.00 H+0 HETATM 40 H UNK 0 -0.985 -3.759 0.079 0.00 0.00 H+0 HETATM 41 H UNK 0 -1.066 -3.157 -1.964 0.00 0.00 H+0 HETATM 42 H UNK 0 -0.729 -1.418 -2.505 0.00 0.00 H+0 HETATM 43 H UNK 0 0.817 -2.980 -0.415 0.00 0.00 H+0 HETATM 44 H UNK 0 1.406 -2.458 -2.090 0.00 0.00 H+0 HETATM 45 H UNK 0 1.967 0.870 -1.740 0.00 0.00 H+0 HETATM 46 H UNK 0 0.499 0.218 -2.572 0.00 0.00 H+0 HETATM 47 H UNK 0 1.993 -0.687 -2.582 0.00 0.00 H+0 HETATM 48 H UNK 0 1.627 -1.373 1.220 0.00 0.00 H+0 HETATM 49 H UNK 0 2.068 0.264 0.763 0.00 0.00 H+0 HETATM 50 H UNK 0 3.897 -1.295 1.089 0.00 0.00 H+0 HETATM 51 H UNK 0 4.428 -2.787 -0.302 0.00 0.00 H+0 HETATM 52 H UNK 0 4.125 -0.161 -1.759 0.00 0.00 H+0 HETATM 53 H UNK 0 5.759 -1.522 -1.355 0.00 0.00 H+0 HETATM 54 H UNK 0 6.266 1.883 1.016 0.00 0.00 H+0 HETATM 55 H UNK 0 6.131 0.057 1.107 0.00 0.00 H+0 HETATM 56 H UNK 0 5.111 1.111 2.127 0.00 0.00 H+0 HETATM 57 H UNK 0 4.051 2.120 -1.901 0.00 0.00 H+0 HETATM 58 H UNK 0 5.135 3.094 -0.661 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.263 -0.443 0.991 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.087 0.982 -1.613 0.00 0.00 H+0 HETATM 61 H UNK 0 0.755 2.104 0.053 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.772 2.914 -0.282 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.849 2.911 2.022 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.151 1.289 2.234 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.920 2.088 1.764 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.133 0.405 3.233 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.429 -0.008 3.037 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.748 -0.789 1.993 0.00 0.00 H+0 CONECT 1 2 29 30 31 CONECT 2 1 3 6 32 CONECT 3 2 4 33 34 CONECT 4 3 5 35 36 CONECT 5 4 6 24 27 CONECT 6 5 7 2 CONECT 7 6 8 37 CONECT 8 7 9 10 23 CONECT 9 8 38 39 40 CONECT 10 8 11 41 42 CONECT 11 10 12 43 44 CONECT 12 11 13 14 23 CONECT 13 12 45 46 47 CONECT 14 12 15 48 49 CONECT 15 14 16 17 50 CONECT 16 15 51 CONECT 17 15 18 19 52 CONECT 18 17 53 CONECT 19 17 20 21 22 CONECT 20 19 54 55 56 CONECT 21 19 22 57 58 CONECT 22 21 19 CONECT 23 12 24 8 59 CONECT 24 23 25 5 60 CONECT 25 24 26 61 62 CONECT 26 25 27 63 64 CONECT 27 26 28 5 65 CONECT 28 27 66 67 68 CONECT 29 1 CONECT 30 1 CONECT 31 1 CONECT 32 2 CONECT 33 3 CONECT 34 3 CONECT 35 4 CONECT 36 4 CONECT 37 7 CONECT 38 9 CONECT 39 9 CONECT 40 9 CONECT 41 10 CONECT 42 10 CONECT 43 11 CONECT 44 11 CONECT 45 13 CONECT 46 13 CONECT 47 13 CONECT 48 14 CONECT 49 14 CONECT 50 15 CONECT 51 16 CONECT 52 17 CONECT 53 18 CONECT 54 20 CONECT 55 20 CONECT 56 20 CONECT 57 21 CONECT 58 21 CONECT 59 23 CONECT 60 24 CONECT 61 25 CONECT 62 25 CONECT 63 26 CONECT 64 26 CONECT 65 27 CONECT 66 28 CONECT 67 28 CONECT 68 28 MASTER 0 0 0 0 0 0 0 0 68 0 144 0 END SMILES for NP0003378 (Mangicol G)[H]O[C@]([H])(C([H])([H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])=C3[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]33[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@]12[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]1(OC1([H])[H])C([H])([H])[H] INCHI for NP0003378 (Mangicol G)InChI=1S/C25H40O3/c1-15-8-9-25-16(2)6-7-17(25)20-22(3,12-18(15)25)10-11-23(20,4)13-19(26)21(27)24(5)14-28-24/h12,15-17,19-21,26-27H,6-11,13-14H2,1-5H3/t15-,16-,17-,19+,20-,21-,22+,23+,24+,25-/m0/s1 3D Structure for NP0003378 (Mangicol G) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C25H40O3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 388.5920 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 388.29775 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,2R)-1-[(2R)-2-methyloxiran-2-yl]-3-[(1S,2S,5S,6R,7R,10R,13S)-2,7,10,13-tetramethyltetracyclo[10.3.0.0^{1,5}.0^{6,10}]pentadec-11-en-7-yl]propane-1,2-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,2R)-1-[(2R)-2-methyloxiran-2-yl]-3-[(1S,2S,5S,6R,7R,10R,13S)-2,7,10,13-tetramethyltetracyclo[10.3.0.0^{1,5}.0^{6,10}]pentadec-11-en-7-yl]propane-1,2-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@H]1CC[C@@]23[C@@H](C)CC[C@H]2[C@@H]2[C@@](C)(CC(O)C(O)C4(C)CO4)CC[C@]2(C)C=C13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C25H40O3/c1-15-8-9-25-16(2)6-7-17(25)20-22(3,12-18(15)25)10-11-23(20,4)13-19(26)21(27)24(5)14-28-24/h12,15-17,19-21,26-27H,6-11,13-14H2,1-5H3/t15-,16-,17-,19?,20-,21?,22+,23+,24?,25-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ACLFJDGGWZBSDG-GMVWAGKESA-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 | NPA019107 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8985634 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10810329 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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