Showing NP-Card for 4alpha,22-dimethylcholest-22-en-3beta-ol (NP0040658)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 22:45:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:14:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0040658 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 4alpha,22-dimethylcholest-22-en-3beta-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 4alpha,22-dimethylcholest-22-en-3beta-ol is found in Sinularia brassica. It was first documented in 2011 (Ou, Y.-F., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0040658 (4alpha,22-dimethylcholest-22-en-3beta-ol)Mrv1652306212100453D 83 86 0 0 0 0 999 V2000 -3.4398 3.3224 -2.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3782 3.7373 -1.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7843 4.9506 -1.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9933 6.1077 -2.8415 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6392 6.5087 -3.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7192 7.3206 -2.1934 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9791 7.9371 -1.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1509 6.9613 -1.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9768 2.6939 -0.8344 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1603 2.4344 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4012 1.4002 -1.4741 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1906 1.7007 -2.4074 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7228 0.4677 -2.3705 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0857 -0.5668 -1.6010 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6533 -1.7718 -1.0050 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4493 -2.5261 -2.0753 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0912 -3.8050 -1.5420 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0548 -4.7332 -0.8841 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6483 -6.1029 -0.4465 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3573 -6.8331 -1.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5374 -7.0070 0.1264 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1188 -8.1980 0.6553 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2609 -6.3294 1.2342 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8052 -4.9693 0.8114 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2869 -4.0033 0.2764 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2319 -3.6336 1.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3868 -2.7106 -0.3241 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2900 -1.9353 0.6681 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9130 -0.6608 0.0690 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8546 0.2700 -0.5472 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0492 0.8524 0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8546 4.1595 -3.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2875 2.8557 -2.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0337 2.6055 -3.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0378 5.1448 -1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6044 5.7872 -3.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2096 5.6771 -4.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0892 6.7890 -2.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7537 7.3553 -4.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7987 8.1016 -2.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9767 8.2732 -1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8858 7.2313 -0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5205 8.8138 -0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6874 7.8533 -1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1672 6.2316 -0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7091 6.5440 -2.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1863 3.1360 -0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6795 3.3659 0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8905 1.7504 -0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8223 2.0013 1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1901 0.9547 -2.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5350 1.8957 -3.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3739 2.5806 -2.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9700 0.1276 -3.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6641 0.7033 -1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8186 -0.9729 -2.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3715 -1.4111 -0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2381 -1.8822 -2.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7905 -2.7824 -2.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8924 -3.5589 -0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5686 -4.3017 -2.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3113 -4.9607 -1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4115 -5.9489 0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6787 -7.8363 -1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -6.3005 -1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6975 -6.9355 -2.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1430 -7.3044 -0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3940 -8.7602 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0947 -6.9790 1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -6.2358 2.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5681 -5.1241 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3208 -4.5310 1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7722 -4.5001 1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6727 -3.2155 2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9898 -2.8994 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0630 -3.0579 -1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1145 -2.5759 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7283 -1.6666 1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4774 -0.1535 0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6445 -0.9544 -0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7905 1.5572 0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6014 0.0815 1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5468 1.3900 1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 18 17 1 0 0 0 0 17 16 1 0 0 0 0 14 13 1 0 0 0 0 13 12 1 0 0 0 0 11 30 1 0 0 0 0 11 12 1 0 0 0 0 16 15 1 0 0 0 0 19 18 1 0 0 0 0 25 24 1 0 0 0 0 11 9 1 0 0 0 0 25 18 1 0 0 0 0 9 10 1 0 0 0 0 15 14 1 0 0 0 0 9 2 1 0 0 0 0 30 29 1 0 0 0 0 2 3 2 0 0 0 0 29 28 1 0 0 0 0 3 4 1 0 0 0 0 2 1 1 0 0 0 0 25 26 1 1 0 0 0 4 5 1 0 0 0 0 21 22 1 0 0 0 0 4 6 1 0 0 0 0 23 21 1 0 0 0 0 6 7 1 0 0 0 0 28 27 1 0 0 0 0 6 8 1 0 0 0 0 25 27 1 0 0 0 0 14 56 1 6 0 0 0 15 27 1 0 0 0 0 27 76 1 6 0 0 0 23 24 1 0 0 0 0 18 62 1 6 0 0 0 30 31 1 1 0 0 0 19 20 1 0 0 0 0 30 14 1 0 0 0 0 15 57 1 1 0 0 0 21 19 1 0 0 0 0 11 51 1 6 0 0 0 22 68 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 21 67 1 6 0 0 0 19 63 1 1 0 0 0 24 71 1 0 0 0 0 24 72 1 0 0 0 0 17 60 1 0 0 0 0 17 61 1 0 0 0 0 16 58 1 0 0 0 0 16 59 1 0 0 0 0 29 79 1 0 0 0 0 29 80 1 0 0 0 0 28 77 1 0 0 0 0 28 78 1 0 0 0 0 26 73 1 0 0 0 0 26 74 1 0 0 0 0 26 75 1 0 0 0 0 31 81 1 0 0 0 0 31 82 1 0 0 0 0 31 83 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 9 47 1 1 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 6 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 6 40 1 6 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 20 66 1 0 0 0 0 M END 3D MOL for NP0040658 (4alpha,22-dimethylcholest-22-en-3beta-ol)RDKit 3D 83 86 0 0 0 0 0 0 0 0999 V2000 -3.4398 3.3224 -2.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3782 3.7373 -1.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7843 4.9506 -1.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9933 6.1077 -2.8415 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6392 6.5087 -3.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7192 7.3206 -2.1934 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9791 7.9371 -1.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1509 6.9613 -1.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9768 2.6939 -0.8344 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1603 2.4344 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4012 1.4002 -1.4741 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1906 1.7007 -2.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7228 0.4677 -2.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0857 -0.5668 -1.6010 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6533 -1.7718 -1.0050 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4493 -2.5261 -2.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0912 -3.8050 -1.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0548 -4.7332 -0.8841 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6483 -6.1029 -0.4465 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3573 -6.8331 -1.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5374 -7.0070 0.1264 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1188 -8.1980 0.6553 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2609 -6.3294 1.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8052 -4.9693 0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2869 -4.0033 0.2764 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2319 -3.6336 1.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3868 -2.7106 -0.3241 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2900 -1.9353 0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9130 -0.6608 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8546 0.2700 -0.5472 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0492 0.8524 0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8546 4.1595 -3.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2875 2.8557 -2.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0337 2.6055 -3.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0378 5.1448 -1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6044 5.7872 -3.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2096 5.6771 -4.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0892 6.7890 -2.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7537 7.3553 -4.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7987 8.1016 -2.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9767 8.2732 -1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8858 7.2313 -0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5205 8.8138 -0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6874 7.8533 -1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1672 6.2316 -0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7091 6.5440 -2.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1863 3.1360 -0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6795 3.3659 0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8905 1.7504 -0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8223 2.0013 1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1901 0.9547 -2.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5350 1.8957 -3.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3739 2.5806 -2.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9700 0.1276 -3.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6641 0.7033 -1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8186 -0.9729 -2.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3715 -1.4111 -0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2381 -1.8822 -2.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7905 -2.7824 -2.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8924 -3.5589 -0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5686 -4.3017 -2.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3113 -4.9607 -1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4115 -5.9489 0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6787 -7.8363 -1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -6.3005 -1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6975 -6.9355 -2.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1430 -7.3044 -0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3940 -8.7602 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0947 -6.9790 1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -6.2358 2.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5681 -5.1241 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3208 -4.5310 1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7722 -4.5001 1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6727 -3.2155 2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9898 -2.8994 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0630 -3.0579 -1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1145 -2.5759 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7283 -1.6666 1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4774 -0.1535 0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6445 -0.9544 -0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7905 1.5572 0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6014 0.0815 1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5468 1.3900 1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 18 17 1 0 17 16 1 0 14 13 1 0 13 12 1 0 11 30 1 0 11 12 1 0 16 15 1 0 19 18 1 0 25 24 1 0 11 9 1 0 25 18 1 0 9 10 1 0 15 14 1 0 9 2 1 0 30 29 1 0 2 3 2 0 29 28 1 0 3 4 1 0 2 1 1 0 25 26 1 1 4 5 1 0 21 22 1 0 4 6 1 0 23 21 1 0 6 7 1 0 28 27 1 0 6 8 1 0 25 27 1 0 14 56 1 6 15 27 1 0 27 76 1 6 23 24 1 0 18 62 1 6 30 31 1 1 19 20 1 0 30 14 1 0 15 57 1 1 21 19 1 0 11 51 1 6 22 68 1 0 23 69 1 0 23 70 1 0 21 67 1 6 19 63 1 1 24 71 1 0 24 72 1 0 17 60 1 0 17 61 1 0 16 58 1 0 16 59 1 0 29 79 1 0 29 80 1 0 28 77 1 0 28 78 1 0 26 73 1 0 26 74 1 0 26 75 1 0 31 81 1 0 31 82 1 0 31 83 1 0 13 54 1 0 13 55 1 0 12 52 1 0 12 53 1 0 9 47 1 1 10 48 1 0 10 49 1 0 10 50 1 0 3 35 1 0 4 36 1 6 1 32 1 0 1 33 1 0 1 34 1 0 5 37 1 0 5 38 1 0 5 39 1 0 6 40 1 6 7 41 1 0 7 42 1 0 7 43 1 0 8 44 1 0 8 45 1 0 8 46 1 0 20 64 1 0 20 65 1 0 20 66 1 0 M END 3D SDF for NP0040658 (4alpha,22-dimethylcholest-22-en-3beta-ol)Mrv1652306212100453D 83 86 0 0 0 0 999 V2000 -3.4398 3.3224 -2.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3782 3.7373 -1.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7843 4.9506 -1.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9933 6.1077 -2.8415 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6392 6.5087 -3.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7192 7.3206 -2.1934 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9791 7.9371 -1.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1509 6.9613 -1.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9768 2.6939 -0.8344 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1603 2.4344 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4012 1.4002 -1.4741 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1906 1.7007 -2.4074 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7228 0.4677 -2.3705 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0857 -0.5668 -1.6010 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6533 -1.7718 -1.0050 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4493 -2.5261 -2.0753 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0912 -3.8050 -1.5420 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0548 -4.7332 -0.8841 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6483 -6.1029 -0.4465 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3573 -6.8331 -1.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5374 -7.0070 0.1264 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1188 -8.1980 0.6553 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2609 -6.3294 1.2342 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8052 -4.9693 0.8114 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2869 -4.0033 0.2764 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2319 -3.6336 1.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3868 -2.7106 -0.3241 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2900 -1.9353 0.6681 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9130 -0.6608 0.0690 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8546 0.2700 -0.5472 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0492 0.8524 0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8546 4.1595 -3.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2875 2.8557 -2.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0337 2.6055 -3.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0378 5.1448 -1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6044 5.7872 -3.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2096 5.6771 -4.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0892 6.7890 -2.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7537 7.3553 -4.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7987 8.1016 -2.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9767 8.2732 -1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8858 7.2313 -0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5205 8.8138 -0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6874 7.8533 -1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1672 6.2316 -0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7091 6.5440 -2.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1863 3.1360 -0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6795 3.3659 0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8905 1.7504 -0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8223 2.0013 1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1901 0.9547 -2.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5350 1.8957 -3.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3739 2.5806 -2.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9700 0.1276 -3.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6641 0.7033 -1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8186 -0.9729 -2.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3715 -1.4111 -0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2381 -1.8822 -2.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7905 -2.7824 -2.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8924 -3.5589 -0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5686 -4.3017 -2.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3113 -4.9607 -1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4115 -5.9489 0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6787 -7.8363 -1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -6.3005 -1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6975 -6.9355 -2.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1430 -7.3044 -0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3940 -8.7602 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0947 -6.9790 1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -6.2358 2.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5681 -5.1241 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3208 -4.5310 1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7722 -4.5001 1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6727 -3.2155 2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9898 -2.8994 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0630 -3.0579 -1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1145 -2.5759 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7283 -1.6666 1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4774 -0.1535 0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6445 -0.9544 -0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7905 1.5572 0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6014 0.0815 1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5468 1.3900 1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 18 17 1 0 0 0 0 17 16 1 0 0 0 0 14 13 1 0 0 0 0 13 12 1 0 0 0 0 11 30 1 0 0 0 0 11 12 1 0 0 0 0 16 15 1 0 0 0 0 19 18 1 0 0 0 0 25 24 1 0 0 0 0 11 9 1 0 0 0 0 25 18 1 0 0 0 0 9 10 1 0 0 0 0 15 14 1 0 0 0 0 9 2 1 0 0 0 0 30 29 1 0 0 0 0 2 3 2 0 0 0 0 29 28 1 0 0 0 0 3 4 1 0 0 0 0 2 1 1 0 0 0 0 25 26 1 1 0 0 0 4 5 1 0 0 0 0 21 22 1 0 0 0 0 4 6 1 0 0 0 0 23 21 1 0 0 0 0 6 7 1 0 0 0 0 28 27 1 0 0 0 0 6 8 1 0 0 0 0 25 27 1 0 0 0 0 14 56 1 6 0 0 0 15 27 1 0 0 0 0 27 76 1 6 0 0 0 23 24 1 0 0 0 0 18 62 1 6 0 0 0 30 31 1 1 0 0 0 19 20 1 0 0 0 0 30 14 1 0 0 0 0 15 57 1 1 0 0 0 21 19 1 0 0 0 0 11 51 1 6 0 0 0 22 68 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 21 67 1 6 0 0 0 19 63 1 1 0 0 0 24 71 1 0 0 0 0 24 72 1 0 0 0 0 17 60 1 0 0 0 0 17 61 1 0 0 0 0 16 58 1 0 0 0 0 16 59 1 0 0 0 0 29 79 1 0 0 0 0 29 80 1 0 0 0 0 28 77 1 0 0 0 0 28 78 1 0 0 0 0 26 73 1 0 0 0 0 26 74 1 0 0 0 0 26 75 1 0 0 0 0 31 81 1 0 0 0 0 31 82 1 0 0 0 0 31 83 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 9 47 1 1 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 6 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 6 40 1 6 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 20 66 1 0 0 0 0 M END > <DATABASE_ID> NP0040658 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])C([H])([H])[C@]([H])([C@@]([H])(C(=C(/[H])[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]23[H])[C@]1([H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H52O/c1-18(2)19(3)17-20(4)21(5)24-11-12-26-23-9-10-25-22(6)28(31)14-16-30(25,8)27(23)13-15-29(24,26)7/h17-19,21-28,31H,9-16H2,1-8H3/b20-17+/t19-,21+,22-,23-,24+,25-,26-,27-,28-,29+,30-/m0/s1 > <INCHI_KEY> GMFQKHWOPHJFFX-MYFFYYSOSA-N > <FORMULA> C30H52O > <MOLECULAR_WEIGHT> 428.745 > <EXACT_MASS> 428.401816294 > <JCHEM_ACCEPTOR_COUNT> 1 > <JCHEM_ATOM_COUNT> 83 > <JCHEM_AVERAGE_POLARIZABILITY> 55.802212893164395 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,2R,5S,6S,7S,10S,11S,14R,15S)-2,6,15-trimethyl-14-[(2S,3E,5R)-3,5,6-trimethylhept-3-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-ol > <ALOGPS_LOGP> 6.22 > <JCHEM_LOGP> 8.051900049666667 > <ALOGPS_LOGS> -7.40 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 18.89260677614785 > <JCHEM_PKA_STRONGEST_BASIC> -1.0961737961129305 > <JCHEM_POLAR_SURFACE_AREA> 20.23 > <JCHEM_REFRACTIVITY> 134.18529999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.72e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,2R,5S,6S,7S,10S,11S,14R,15S)-2,6,15-trimethyl-14-[(2S,3E,5R)-3,5,6-trimethylhept-3-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-ol > <JCHEM_VEBER_RULE> 1 $$$$ 3D-SDF for NP0040658 (4alpha,22-dimethylcholest-22-en-3beta-ol)RDKit 3D 83 86 0 0 0 0 0 0 0 0999 V2000 -3.4398 3.3224 -2.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3782 3.7373 -1.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7843 4.9506 -1.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9933 6.1077 -2.8415 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6392 6.5087 -3.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7192 7.3206 -2.1934 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9791 7.9371 -1.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1509 6.9613 -1.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9768 2.6939 -0.8344 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1603 2.4344 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4012 1.4002 -1.4741 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1906 1.7007 -2.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7228 0.4677 -2.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0857 -0.5668 -1.6010 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6533 -1.7718 -1.0050 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4493 -2.5261 -2.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0912 -3.8050 -1.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0548 -4.7332 -0.8841 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6483 -6.1029 -0.4465 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3573 -6.8331 -1.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5374 -7.0070 0.1264 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1188 -8.1980 0.6553 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2609 -6.3294 1.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8052 -4.9693 0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2869 -4.0033 0.2764 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2319 -3.6336 1.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3868 -2.7106 -0.3241 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2900 -1.9353 0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9130 -0.6608 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8546 0.2700 -0.5472 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0492 0.8524 0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8546 4.1595 -3.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2875 2.8557 -2.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0337 2.6055 -3.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0378 5.1448 -1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6044 5.7872 -3.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2096 5.6771 -4.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0892 6.7890 -2.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7537 7.3553 -4.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7987 8.1016 -2.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9767 8.2732 -1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8858 7.2313 -0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5205 8.8138 -0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6874 7.8533 -1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1672 6.2316 -0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7091 6.5440 -2.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1863 3.1360 -0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6795 3.3659 0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8905 1.7504 -0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8223 2.0013 1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1901 0.9547 -2.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5350 1.8957 -3.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3739 2.5806 -2.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9700 0.1276 -3.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6641 0.7033 -1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8186 -0.9729 -2.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3715 -1.4111 -0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2381 -1.8822 -2.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7905 -2.7824 -2.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8924 -3.5589 -0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5686 -4.3017 -2.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3113 -4.9607 -1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4115 -5.9489 0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6787 -7.8363 -1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -6.3005 -1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6975 -6.9355 -2.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1430 -7.3044 -0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3940 -8.7602 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0947 -6.9790 1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -6.2358 2.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5681 -5.1241 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3208 -4.5310 1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7722 -4.5001 1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6727 -3.2155 2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9898 -2.8994 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0630 -3.0579 -1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1145 -2.5759 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7283 -1.6666 1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4774 -0.1535 0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6445 -0.9544 -0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7905 1.5572 0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6014 0.0815 1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5468 1.3900 1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 18 17 1 0 17 16 1 0 14 13 1 0 13 12 1 0 11 30 1 0 11 12 1 0 16 15 1 0 19 18 1 0 25 24 1 0 11 9 1 0 25 18 1 0 9 10 1 0 15 14 1 0 9 2 1 0 30 29 1 0 2 3 2 0 29 28 1 0 3 4 1 0 2 1 1 0 25 26 1 1 4 5 1 0 21 22 1 0 4 6 1 0 23 21 1 0 6 7 1 0 28 27 1 0 6 8 1 0 25 27 1 0 14 56 1 6 15 27 1 0 27 76 1 6 23 24 1 0 18 62 1 6 30 31 1 1 19 20 1 0 30 14 1 0 15 57 1 1 21 19 1 0 11 51 1 6 22 68 1 0 23 69 1 0 23 70 1 0 21 67 1 6 19 63 1 1 24 71 1 0 24 72 1 0 17 60 1 0 17 61 1 0 16 58 1 0 16 59 1 0 29 79 1 0 29 80 1 0 28 77 1 0 28 78 1 0 26 73 1 0 26 74 1 0 26 75 1 0 31 81 1 0 31 82 1 0 31 83 1 0 13 54 1 0 13 55 1 0 12 52 1 0 12 53 1 0 9 47 1 1 10 48 1 0 10 49 1 0 10 50 1 0 3 35 1 0 4 36 1 6 1 32 1 0 1 33 1 0 1 34 1 0 5 37 1 0 5 38 1 0 5 39 1 0 6 40 1 6 7 41 1 0 7 42 1 0 7 43 1 0 8 44 1 0 8 45 1 0 8 46 1 0 20 64 1 0 20 65 1 0 20 66 1 0 M END PDB for NP0040658 (4alpha,22-dimethylcholest-22-en-3beta-ol)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 -3.440 3.322 -2.881 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.378 3.737 -1.893 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.784 4.951 -1.886 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.993 6.108 -2.841 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.639 6.509 -3.442 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.719 7.321 -2.193 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.979 7.937 -1.002 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.151 6.961 -1.778 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.977 2.694 -0.834 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.160 2.434 0.104 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.401 1.400 -1.474 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.191 1.701 -2.407 0.00 0.00 C+0 HETATM 13 C UNK 0 0.723 0.468 -2.370 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.086 -0.567 -1.601 0.00 0.00 C+0 HETATM 15 C UNK 0 0.653 -1.772 -1.005 0.00 0.00 C+0 HETATM 16 C UNK 0 1.449 -2.526 -2.075 0.00 0.00 C+0 HETATM 17 C UNK 0 2.091 -3.805 -1.542 0.00 0.00 C+0 HETATM 18 C UNK 0 1.055 -4.733 -0.884 0.00 0.00 C+0 HETATM 19 C UNK 0 1.648 -6.103 -0.447 0.00 0.00 C+0 HETATM 20 C UNK 0 2.357 -6.833 -1.600 0.00 0.00 C+0 HETATM 21 C UNK 0 0.537 -7.007 0.126 0.00 0.00 C+0 HETATM 22 O UNK 0 1.119 -8.198 0.655 0.00 0.00 O+0 HETATM 23 C UNK 0 -0.261 -6.329 1.234 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.805 -4.969 0.811 0.00 0.00 C+0 HETATM 25 C UNK 0 0.287 -4.003 0.276 0.00 0.00 C+0 HETATM 26 C UNK 0 1.232 -3.634 1.449 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.387 -2.711 -0.324 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.290 -1.935 0.668 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.913 -0.661 0.069 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.855 0.270 -0.547 0.00 0.00 C+0 HETATM 31 C UNK 0 0.049 0.852 0.567 0.00 0.00 C+0 HETATM 32 H UNK 0 -3.855 4.160 -3.446 0.00 0.00 H+0 HETATM 33 H UNK 0 -4.287 2.856 -2.371 0.00 0.00 H+0 HETATM 34 H UNK 0 -3.034 2.606 -3.601 0.00 0.00 H+0 HETATM 35 H UNK 0 -1.038 5.145 -1.115 0.00 0.00 H+0 HETATM 36 H UNK 0 -2.604 5.787 -3.692 0.00 0.00 H+0 HETATM 37 H UNK 0 -0.210 5.677 -4.013 0.00 0.00 H+0 HETATM 38 H UNK 0 0.089 6.789 -2.674 0.00 0.00 H+0 HETATM 39 H UNK 0 -0.754 7.355 -4.128 0.00 0.00 H+0 HETATM 40 H UNK 0 -2.799 8.102 -2.962 0.00 0.00 H+0 HETATM 41 H UNK 0 -0.977 8.273 -1.282 0.00 0.00 H+0 HETATM 42 H UNK 0 -1.886 7.231 -0.170 0.00 0.00 H+0 HETATM 43 H UNK 0 -2.521 8.814 -0.629 0.00 0.00 H+0 HETATM 44 H UNK 0 -4.687 7.853 -1.436 0.00 0.00 H+0 HETATM 45 H UNK 0 -4.167 6.232 -0.962 0.00 0.00 H+0 HETATM 46 H UNK 0 -4.709 6.544 -2.622 0.00 0.00 H+0 HETATM 47 H UNK 0 -1.186 3.136 -0.213 0.00 0.00 H+0 HETATM 48 H UNK 0 -3.680 3.366 0.358 0.00 0.00 H+0 HETATM 49 H UNK 0 -3.890 1.750 -0.341 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.822 2.001 1.049 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.190 0.955 -2.099 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.535 1.896 -3.429 0.00 0.00 H+0 HETATM 53 H UNK 0 0.374 2.581 -2.078 0.00 0.00 H+0 HETATM 54 H UNK 0 0.970 0.128 -3.381 0.00 0.00 H+0 HETATM 55 H UNK 0 1.664 0.703 -1.861 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.819 -0.973 -2.319 0.00 0.00 H+0 HETATM 57 H UNK 0 1.371 -1.411 -0.262 0.00 0.00 H+0 HETATM 58 H UNK 0 2.238 -1.882 -2.482 0.00 0.00 H+0 HETATM 59 H UNK 0 0.791 -2.782 -2.915 0.00 0.00 H+0 HETATM 60 H UNK 0 2.892 -3.559 -0.836 0.00 0.00 H+0 HETATM 61 H UNK 0 2.569 -4.302 -2.393 0.00 0.00 H+0 HETATM 62 H UNK 0 0.311 -4.961 -1.665 0.00 0.00 H+0 HETATM 63 H UNK 0 2.412 -5.949 0.326 0.00 0.00 H+0 HETATM 64 H UNK 0 2.679 -7.836 -1.301 0.00 0.00 H+0 HETATM 65 H UNK 0 3.260 -6.301 -1.913 0.00 0.00 H+0 HETATM 66 H UNK 0 1.698 -6.936 -2.468 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.143 -7.304 -0.682 0.00 0.00 H+0 HETATM 68 H UNK 0 0.394 -8.760 0.978 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.095 -6.979 1.530 0.00 0.00 H+0 HETATM 70 H UNK 0 0.355 -6.236 2.137 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.568 -5.124 0.037 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.321 -4.531 1.674 0.00 0.00 H+0 HETATM 73 H UNK 0 1.772 -4.500 1.840 0.00 0.00 H+0 HETATM 74 H UNK 0 0.673 -3.216 2.293 0.00 0.00 H+0 HETATM 75 H UNK 0 1.990 -2.899 1.166 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.063 -3.058 -1.122 0.00 0.00 H+0 HETATM 77 H UNK 0 -2.115 -2.576 1.000 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.728 -1.667 1.568 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.477 -0.154 0.857 0.00 0.00 H+0 HETATM 80 H UNK 0 -2.644 -0.954 -0.695 0.00 0.00 H+0 HETATM 81 H UNK 0 0.791 1.557 0.177 0.00 0.00 H+0 HETATM 82 H UNK 0 0.601 0.082 1.110 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.547 1.390 1.311 0.00 0.00 H+0 CONECT 1 2 32 33 34 CONECT 2 9 3 1 CONECT 3 2 4 35 CONECT 4 3 5 6 36 CONECT 5 4 37 38 39 CONECT 6 4 7 8 40 CONECT 7 6 41 42 43 CONECT 8 6 44 45 46 CONECT 9 11 10 2 47 CONECT 10 9 48 49 50 CONECT 11 30 12 9 51 CONECT 12 13 11 52 53 CONECT 13 14 12 54 55 CONECT 14 13 15 56 30 CONECT 15 16 14 27 57 CONECT 16 17 15 58 59 CONECT 17 18 16 60 61 CONECT 18 17 19 25 62 CONECT 19 18 20 21 63 CONECT 20 19 64 65 66 CONECT 21 22 23 19 67 CONECT 22 21 68 CONECT 23 21 24 69 70 CONECT 24 25 23 71 72 CONECT 25 24 18 26 27 CONECT 26 25 73 74 75 CONECT 27 28 25 15 76 CONECT 28 29 27 77 78 CONECT 29 30 28 79 80 CONECT 30 11 29 31 14 CONECT 31 30 81 82 83 CONECT 32 1 CONECT 33 1 CONECT 34 1 CONECT 35 3 CONECT 36 4 CONECT 37 5 CONECT 38 5 CONECT 39 5 CONECT 40 6 CONECT 41 7 CONECT 42 7 CONECT 43 7 CONECT 44 8 CONECT 45 8 CONECT 46 8 CONECT 47 9 CONECT 48 10 CONECT 49 10 CONECT 50 10 CONECT 51 11 CONECT 52 12 CONECT 53 12 CONECT 54 13 CONECT 55 13 CONECT 56 14 CONECT 57 15 CONECT 58 16 CONECT 59 16 CONECT 60 17 CONECT 61 17 CONECT 62 18 CONECT 63 19 CONECT 64 20 CONECT 65 20 CONECT 66 20 CONECT 67 21 CONECT 68 22 CONECT 69 23 CONECT 70 23 CONECT 71 24 CONECT 72 24 CONECT 73 26 CONECT 74 26 CONECT 75 26 CONECT 76 27 CONECT 77 28 CONECT 78 28 CONECT 79 29 CONECT 80 29 CONECT 81 31 CONECT 82 31 CONECT 83 31 MASTER 0 0 0 0 0 0 0 0 83 0 172 0 END SMILES for NP0040658 (4alpha,22-dimethylcholest-22-en-3beta-ol)[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])C([H])([H])[C@]([H])([C@@]([H])(C(=C(/[H])[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]23[H])[C@]1([H])C([H])([H])[H] INCHI for NP0040658 (4alpha,22-dimethylcholest-22-en-3beta-ol)InChI=1S/C30H52O/c1-18(2)19(3)17-20(4)21(5)24-11-12-26-23-9-10-25-22(6)28(31)14-16-30(25,8)27(23)13-15-29(24,26)7/h17-19,21-28,31H,9-16H2,1-8H3/b20-17+/t19-,21+,22-,23-,24+,25-,26-,27-,28-,29+,30-/m0/s1 3D Structure for NP0040658 (4alpha,22-dimethylcholest-22-en-3beta-ol) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C30H52O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 428.7450 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 428.40182 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,2R,5S,6S,7S,10S,11S,14R,15S)-2,6,15-trimethyl-14-[(2S,3E,5R)-3,5,6-trimethylhept-3-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,2R,5S,6S,7S,10S,11S,14R,15S)-2,6,15-trimethyl-14-[(2S,3E,5R)-3,5,6-trimethylhept-3-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])C([H])([H])[C@]([H])([C@@]([H])(C(=C(/[H])[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]23[H])[C@]1([H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H52O/c1-18(2)19(3)17-20(4)21(5)24-11-12-26-23-9-10-25-22(6)28(31)14-16-30(25,8)27(23)13-15-29(24,26)7/h17-19,21-28,31H,9-16H2,1-8H3/b20-17+/t19-,21+,22-,23-,24+,25-,26-,27-,28-,29+,30-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | GMFQKHWOPHJFFX-MYFFYYSOSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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