Showing metabocard for Cellopentaosylsitosterol (HMDB0302830)
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2021-09-23 21:00:17 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2021-09-23 21:00:17 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0302830 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Cellopentaosylsitosterol | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Cellopentaosylsitosterol belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Cellopentaosylsitosterol is an extremely weak basic (essentially neutral) compound (based on its pKa). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0302830 (Cellopentaosylsitosterol)Mrv1533004181502462D 85 93 0 0 0 0 999 V2000 0.2256 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0853 -4.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4211 -3.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2383 -3.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7447 -3.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5619 -3.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8728 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0683 -2.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8390 -1.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5218 -1.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1731 -1.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9853 -1.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2655 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0777 -0.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6095 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4216 -1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9534 -1.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6731 -2.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8610 -2.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -2.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0489 -2.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5171 -2.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2368 -3.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4247 -3.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8928 -2.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5330 -3.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7655 -1.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2974 -2.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0171 -3.0516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5489 -3.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2686 -4.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4565 -4.6035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3610 -3.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8928 -4.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7049 -4.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9852 -3.2467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7974 -3.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0777 -2.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8898 -2.1804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3292 -3.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1413 -3.5870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6731 -4.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3928 -4.9936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9246 -5.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6443 -6.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1762 -7.0310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7368 -5.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2686 -6.1098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0807 -5.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3610 -5.1887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1731 -5.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4534 -4.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9216 -3.6368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7049 -5.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5171 -5.5290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7974 -4.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2655 -4.1223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5458 -3.3464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0140 -2.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2019 -2.8609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3580 -3.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6383 -2.4253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8898 -3.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7019 -3.6867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6095 -4.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1413 -5.2385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4246 -6.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9565 -7.0808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6125 -6.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3322 -7.3712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0171 -4.7032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8292 -4.5580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4852 -4.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7655 -3.2966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0489 -4.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5807 -5.1388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2368 -4.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9565 -5.4293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6413 -2.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4534 -2.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1095 -2.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3898 -1.3546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1102 -2.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 -2.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6165 -2.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 12 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 8 25 1 0 0 0 0 11 25 1 0 0 0 0 25 26 1 0 0 0 0 17 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 44 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 51 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 63 64 1 0 0 0 0 63 65 1 0 0 0 0 56 65 1 0 0 0 0 65 66 1 0 0 0 0 54 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 49 69 1 0 0 0 0 69 70 1 0 0 0 0 47 71 1 0 0 0 0 71 72 1 0 0 0 0 71 73 1 0 0 0 0 42 73 1 0 0 0 0 73 74 1 0 0 0 0 40 75 1 0 0 0 0 75 76 1 0 0 0 0 75 77 1 0 0 0 0 35 77 1 0 0 0 0 77 78 1 0 0 0 0 33 79 1 0 0 0 0 79 80 1 0 0 0 0 79 81 1 0 0 0 0 28 81 1 0 0 0 0 81 82 1 0 0 0 0 3 83 1 0 0 0 0 83 84 1 0 0 0 0 83 85 1 0 0 0 0 M END 3D MOL for HMDB0302830 (Cellopentaosylsitosterol)HMDB0302830 RDKit 3D Cellopentaosylsitosterol 185193 0 0 0 0 0 0 0 0999 V2000 17.1815 3.8156 0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0579 2.8570 0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5042 1.5206 1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3618 0.5575 1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5259 0.2706 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3958 -0.6765 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0059 -1.9472 0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3533 -0.1865 1.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3577 -1.3253 1.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1166 -0.6452 2.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2243 0.7511 1.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0273 1.2129 0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8314 1.3562 1.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5766 1.3368 0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4910 1.0645 -0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1204 1.0896 -0.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8124 -0.2581 -1.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6463 -0.8042 -1.1093 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6611 -0.9148 -2.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1476 -2.1285 -2.3150 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9956 -2.5547 -1.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3996 -3.5932 -2.7295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2911 -4.6542 -2.8774 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0620 -1.5836 -1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3346 -1.9131 -1.8350 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2717 -1.7098 -0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1225 -0.6854 -1.1093 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1608 -0.4190 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7287 0.4804 0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7501 -0.0422 1.6438 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8960 -1.6692 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2337 -1.3723 0.1243 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9422 -1.3635 1.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0078 -2.2576 1.2130 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8583 -1.9509 0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7995 -3.1437 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0066 -4.2699 -0.2515 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6434 -0.7254 0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9660 -1.0379 0.6700 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8122 -0.3110 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5176 0.5666 0.7028 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5904 -0.1839 1.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9680 0.3488 2.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8740 0.2679 3.4922 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.7290 -0.3313 0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7137 0.6268 0.3532 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.9842 0.1511 0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.7494 0.4669 -0.5593 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.6064 1.8410 -0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0643 2.2764 -2.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8517 3.6653 -2.1837 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.3123 2.6295 0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.6799 2.4054 0.3258 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.7068 2.2376 1.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4663 2.8329 1.7845 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.6974 0.7504 1.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.0487 0.3395 1.6379 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.1256 -0.4781 -1.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9009 -1.3148 -1.8869 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7415 -1.1261 -0.9893 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2565 -1.2243 -2.2900 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0394 -0.0824 1.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3279 -0.8708 2.8546 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5330 -0.0039 1.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9910 0.4473 2.8075 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4501 -2.8077 -0.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0330 -3.9738 -0.1227 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9480 -3.0072 -0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7669 -3.3873 0.8302 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2630 -0.2806 -2.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7130 0.6763 -2.0197 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6295 0.1445 -1.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9510 1.3467 -2.3506 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0248 -1.1505 -1.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1640 -0.3554 -2.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6495 0.7472 -1.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9326 1.9811 -2.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8075 0.3179 -0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0816 0.1719 -1.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2462 0.9398 -0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4767 0.9220 0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0919 2.2483 1.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6666 0.9066 0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5254 0.7426 -1.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9788 1.5530 0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5925 3.7165 -0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6982 4.8562 0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9480 3.8496 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4842 2.8057 -0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4156 3.3103 1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9081 1.7129 2.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8155 -0.3696 1.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7105 1.0348 2.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1965 -0.3247 -0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2579 1.1896 -0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9366 -1.0256 -0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2971 -2.7964 0.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9924 -2.1724 0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1692 -1.8165 2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7584 0.0944 2.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7764 -1.9975 2.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1886 -1.9445 0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1800 -0.6670 3.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2034 -1.1895 1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2439 1.4385 2.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2945 2.2174 0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8922 0.5527 2.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9211 2.3215 2.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6571 1.5599 1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3603 1.2773 -0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1061 1.9266 -1.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6535 -0.0517 -2.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0906 -0.5502 -3.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2933 -3.1133 -0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3747 -3.1045 -3.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6168 -3.8727 -2.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7170 -4.8081 -1.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1222 -1.2866 -0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7251 -1.3804 0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9043 0.2181 -0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4263 1.4498 0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6598 0.7432 1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0568 0.6420 1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5510 -1.8549 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3380 -1.6525 2.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3171 -1.7792 -0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4570 -2.9160 -0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4220 -3.2549 0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7523 -4.2098 -1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4772 0.0388 -0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1986 0.3717 -0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1552 -1.1923 1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7265 -0.3180 3.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2551 1.4207 2.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1727 -0.3118 3.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2184 -1.3116 0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0370 -0.9498 0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5249 2.1414 -0.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.1230 2.1161 -2.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.4222 1.8450 -2.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.7005 4.1508 -1.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.1402 3.7018 0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -20.0276 2.0226 -0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.4184 2.6715 2.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6475 3.7757 2.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.3520 0.3534 2.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.4351 0.3797 2.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0210 0.4816 -1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1774 -0.9062 -2.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9495 -2.1400 -0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5504 -0.5696 -2.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4734 0.9153 1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6757 -0.3268 3.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3268 0.7340 0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8369 -0.2953 3.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7670 -2.7338 -1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7395 -3.7702 0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5867 -3.8461 -1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2480 -4.2010 0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2589 -0.5619 -3.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3653 0.7635 -2.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6103 0.3346 -0.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7979 1.3419 -3.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9012 -2.0681 -2.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3122 -1.3470 -0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7270 0.1532 -3.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9665 -0.9999 -2.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4897 2.7604 -1.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4258 1.7145 -2.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9555 2.4201 -2.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5332 -0.6998 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9328 0.5070 -2.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3595 -0.8899 -1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1158 0.6595 -1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0777 2.0271 -0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6467 2.1745 2.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6302 2.7128 0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2637 2.9908 1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6907 -0.1724 0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4232 -0.3197 -1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6617 1.2895 -1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4516 1.1052 -1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 1.8918 1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7686 0.7305 0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3339 2.3120 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 21 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 28 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 35 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 42 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 49 52 1 0 52 53 1 0 52 54 1 0 54 55 1 0 54 56 1 0 56 57 1 0 45 58 1 0 58 59 1 0 58 60 1 0 60 61 1 0 38 62 1 0 62 63 1 0 62 64 1 0 64 65 1 0 31 66 1 0 66 67 1 0 66 68 1 0 68 69 1 0 24 70 1 0 70 71 1 0 70 72 1 0 72 73 1 0 17 74 1 0 74 75 1 0 75 76 1 0 76 77 1 0 76 78 1 0 78 79 1 0 79 80 1 0 80 81 1 0 81 82 1 0 3 83 1 0 83 84 1 0 83 85 1 0 81 8 1 0 81 11 1 0 78 12 1 0 76 15 1 0 72 19 1 0 68 26 1 0 64 33 1 0 60 40 1 0 56 47 1 0 1 86 1 0 1 87 1 0 1 88 1 0 2 89 1 0 2 90 1 0 3 91 1 0 4 92 1 0 4 93 1 0 5 94 1 0 5 95 1 0 6 96 1 0 7 97 1 0 7 98 1 0 7 99 1 0 8100 1 0 9101 1 0 9102 1 0 10103 1 0 10104 1 0 11105 1 0 12106 1 0 13107 1 0 13108 1 0 14109 1 0 16110 1 0 16111 1 0 17112 1 0 19113 1 0 21114 1 0 22115 1 0 22116 1 0 23117 1 0 24118 1 0 26119 1 0 28120 1 0 29121 1 0 29122 1 0 30123 1 0 31124 1 0 33125 1 0 35126 1 0 36127 1 0 36128 1 0 37129 1 0 38130 1 0 40131 1 0 42132 1 0 43133 1 0 43134 1 0 44135 1 0 45136 1 0 47137 1 0 49138 1 0 50139 1 0 50140 1 0 51141 1 0 52142 1 0 53143 1 0 54144 1 0 55145 1 0 56146 1 0 57147 1 0 58148 1 0 59149 1 0 60150 1 0 61151 1 0 62152 1 0 63153 1 0 64154 1 0 65155 1 0 66156 1 0 67157 1 0 68158 1 0 69159 1 0 70160 1 0 71161 1 0 72162 1 0 73163 1 0 74164 1 0 74165 1 0 75166 1 0 75167 1 0 77168 1 0 77169 1 0 77170 1 0 78171 1 0 79172 1 0 79173 1 0 80174 1 0 80175 1 0 82176 1 0 82177 1 0 82178 1 0 83179 1 0 84180 1 0 84181 1 0 84182 1 0 85183 1 0 85184 1 0 85185 1 0 M END 3D SDF for HMDB0302830 (Cellopentaosylsitosterol)Mrv1533004181502462D 85 93 0 0 0 0 999 V2000 0.2256 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0853 -4.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4211 -3.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2383 -3.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7447 -3.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5619 -3.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8728 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0683 -2.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8390 -1.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5218 -1.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1731 -1.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9853 -1.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2655 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0777 -0.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6095 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4216 -1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9534 -1.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6731 -2.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8610 -2.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -2.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0489 -2.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5171 -2.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2368 -3.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4247 -3.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8928 -2.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5330 -3.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7655 -1.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2974 -2.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0171 -3.0516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5489 -3.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2686 -4.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4565 -4.6035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3610 -3.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8928 -4.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7049 -4.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9852 -3.2467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7974 -3.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0777 -2.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8898 -2.1804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3292 -3.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1413 -3.5870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6731 -4.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3928 -4.9936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9246 -5.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6443 -6.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1762 -7.0310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7368 -5.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2686 -6.1098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0807 -5.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3610 -5.1887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1731 -5.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4534 -4.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9216 -3.6368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7049 -5.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5171 -5.5290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7974 -4.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2655 -4.1223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5458 -3.3464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0140 -2.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2019 -2.8609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3580 -3.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6383 -2.4253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8898 -3.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7019 -3.6867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6095 -4.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1413 -5.2385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4246 -6.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9565 -7.0808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6125 -6.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3322 -7.3712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0171 -4.7032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8292 -4.5580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4852 -4.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7655 -3.2966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0489 -4.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5807 -5.1388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2368 -4.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9565 -5.4293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6413 -2.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4534 -2.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1095 -2.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3898 -1.3546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1102 -2.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 -2.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6165 -2.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 12 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 8 25 1 0 0 0 0 11 25 1 0 0 0 0 25 26 1 0 0 0 0 17 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 44 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 51 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 63 64 1 0 0 0 0 63 65 1 0 0 0 0 56 65 1 0 0 0 0 65 66 1 0 0 0 0 54 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 49 69 1 0 0 0 0 69 70 1 0 0 0 0 47 71 1 0 0 0 0 71 72 1 0 0 0 0 71 73 1 0 0 0 0 42 73 1 0 0 0 0 73 74 1 0 0 0 0 40 75 1 0 0 0 0 75 76 1 0 0 0 0 75 77 1 0 0 0 0 35 77 1 0 0 0 0 77 78 1 0 0 0 0 33 79 1 0 0 0 0 79 80 1 0 0 0 0 79 81 1 0 0 0 0 28 81 1 0 0 0 0 81 82 1 0 0 0 0 3 83 1 0 0 0 0 83 84 1 0 0 0 0 83 85 1 0 0 0 0 M END > <DATABASE_ID> HMDB0302830 > <DATABASE_NAME> hmdb > <SMILES> CCC(CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C1O)C(C)C > <INCHI_IDENTIFIER> InChI=1S/C59H100O26/c1-7-26(24(2)3)9-8-25(4)30-12-13-31-29-11-10-27-18-28(14-16-58(27,5)32(29)15-17-59(30,31)6)76-53-45(72)40(67)49(34(20-61)78-53)83-55-47(74)42(69)51(36(22-63)80-55)85-57-48(75)43(70)52(37(23-64)81-57)84-56-46(73)41(68)50(35(21-62)79-56)82-54-44(71)39(66)38(65)33(19-60)77-54/h10,24-26,28-57,60-75H,7-9,11-23H2,1-6H3 > <INCHI_KEY> ITUHLERTIFLQRH-UHFFFAOYSA-N > <FORMULA> C59H100O26 > <MOLECULAR_WEIGHT> 1225.423 > <EXACT_MASS> 1224.65028334 > <JCHEM_ACCEPTOR_COUNT> 26 > <JCHEM_ATOM_COUNT> 185 > <JCHEM_AVERAGE_POLARIZABILITY> 129.09200968870078 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 16 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-[(6-{[6-({6-[(6-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol > <ALOGPS_LOGP> 0.76 > <JCHEM_LOGP> -1.0097014363333336 > <ALOGPS_LOGS> -3.24 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 9 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.008449369207002 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.612944272006823 > <JCHEM_PKA_STRONGEST_BASIC> -3.6854877292251143 > <JCHEM_POLAR_SURFACE_AREA> 415.9800000000001 > <JCHEM_REFRACTIVITY> 291.8325999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 21 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.09e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> 2-[(6-{[6-({6-[(6-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0302830 (Cellopentaosylsitosterol)HMDB0302830 RDKit 3D Cellopentaosylsitosterol 185193 0 0 0 0 0 0 0 0999 V2000 17.1815 3.8156 0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0579 2.8570 0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5042 1.5206 1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3618 0.5575 1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5259 0.2706 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3958 -0.6765 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0059 -1.9472 0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3533 -0.1865 1.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3577 -1.3253 1.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1166 -0.6452 2.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2243 0.7511 1.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0273 1.2129 0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8314 1.3562 1.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5766 1.3368 0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4910 1.0645 -0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1204 1.0896 -0.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8124 -0.2581 -1.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6463 -0.8042 -1.1093 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6611 -0.9148 -2.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1476 -2.1285 -2.3150 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9956 -2.5547 -1.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3996 -3.5932 -2.7295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2911 -4.6542 -2.8774 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0620 -1.5836 -1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3346 -1.9131 -1.8350 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2717 -1.7098 -0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1225 -0.6854 -1.1093 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1608 -0.4190 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7287 0.4804 0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7501 -0.0422 1.6438 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8960 -1.6692 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2337 -1.3723 0.1243 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9422 -1.3635 1.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0078 -2.2576 1.2130 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8583 -1.9509 0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7995 -3.1437 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0066 -4.2699 -0.2515 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6434 -0.7254 0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9660 -1.0379 0.6700 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8122 -0.3110 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5176 0.5666 0.7028 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5904 -0.1839 1.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9680 0.3488 2.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8740 0.2679 3.4922 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.7290 -0.3313 0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7137 0.6268 0.3532 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.9842 0.1511 0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.7494 0.4669 -0.5593 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.6064 1.8410 -0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0643 2.2764 -2.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8517 3.6653 -2.1837 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.3123 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0 0 0 0 0 0 0 0 0 0 0 11.0777 2.0271 -0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6467 2.1745 2.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6302 2.7128 0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2637 2.9908 1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6907 -0.1724 0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4232 -0.3197 -1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6617 1.2895 -1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4516 1.1052 -1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 1.8918 1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7686 0.7305 0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3339 2.3120 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 21 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 28 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 35 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 42 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 49 52 1 0 52 53 1 0 52 54 1 0 54 55 1 0 54 56 1 0 56 57 1 0 45 58 1 0 58 59 1 0 58 60 1 0 60 61 1 0 38 62 1 0 62 63 1 0 62 64 1 0 64 65 1 0 31 66 1 0 66 67 1 0 66 68 1 0 68 69 1 0 24 70 1 0 70 71 1 0 70 72 1 0 72 73 1 0 17 74 1 0 74 75 1 0 75 76 1 0 76 77 1 0 76 78 1 0 78 79 1 0 79 80 1 0 80 81 1 0 81 82 1 0 3 83 1 0 83 84 1 0 83 85 1 0 81 8 1 0 81 11 1 0 78 12 1 0 76 15 1 0 72 19 1 0 68 26 1 0 64 33 1 0 60 40 1 0 56 47 1 0 1 86 1 0 1 87 1 0 1 88 1 0 2 89 1 0 2 90 1 0 3 91 1 0 4 92 1 0 4 93 1 0 5 94 1 0 5 95 1 0 6 96 1 0 7 97 1 0 7 98 1 0 7 99 1 0 8100 1 0 9101 1 0 9102 1 0 10103 1 0 10104 1 0 11105 1 0 12106 1 0 13107 1 0 13108 1 0 14109 1 0 16110 1 0 16111 1 0 17112 1 0 19113 1 0 21114 1 0 22115 1 0 22116 1 0 23117 1 0 24118 1 0 26119 1 0 28120 1 0 29121 1 0 29122 1 0 30123 1 0 31124 1 0 33125 1 0 35126 1 0 36127 1 0 36128 1 0 37129 1 0 38130 1 0 40131 1 0 42132 1 0 43133 1 0 43134 1 0 44135 1 0 45136 1 0 47137 1 0 49138 1 0 50139 1 0 50140 1 0 51141 1 0 52142 1 0 53143 1 0 54144 1 0 55145 1 0 56146 1 0 57147 1 0 58148 1 0 59149 1 0 60150 1 0 61151 1 0 62152 1 0 63153 1 0 64154 1 0 65155 1 0 66156 1 0 67157 1 0 68158 1 0 69159 1 0 70160 1 0 71161 1 0 72162 1 0 73163 1 0 74164 1 0 74165 1 0 75166 1 0 75167 1 0 77168 1 0 77169 1 0 77170 1 0 78171 1 0 79172 1 0 79173 1 0 80174 1 0 80175 1 0 82176 1 0 82177 1 0 82178 1 0 83179 1 0 84180 1 0 84181 1 0 84182 1 0 85183 1 0 85184 1 0 85185 1 0 M END PDB for HMDB0302830 (Cellopentaosylsitosterol)HEADER PROTEIN 18-APR-15 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 18-APR-15 0 HETATM 1 C UNK 0 0.421 -9.300 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.159 -7.873 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 0.786 -6.657 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 2.312 -6.868 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 3.257 -5.652 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 4.782 -5.863 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 5.363 -7.289 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 5.727 -4.647 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 5.299 -3.168 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 6.574 -2.304 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 7.790 -3.249 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 9.306 -2.978 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 9.829 -1.529 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 11.345 -1.258 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 12.338 -2.436 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 13.854 -2.164 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 14.846 -3.342 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 14.323 -4.790 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 12.807 -5.061 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 11.814 -3.884 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 11.291 -5.332 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 10.299 -4.155 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 9.775 -5.603 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 8.259 -5.874 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 7.267 -4.697 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 6.595 -6.083 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 16.362 -3.071 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 17.355 -4.248 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 16.832 -5.696 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 17.825 -6.874 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 17.301 -8.322 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 15.785 -8.593 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 19.341 -6.603 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 20.333 -7.780 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 21.849 -7.509 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 22.372 -6.061 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 23.888 -5.789 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 24.412 -4.341 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 25.928 -4.070 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 24.881 -6.967 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 26.397 -6.696 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 27.390 -7.873 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 26.867 -9.321 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 27.859 -10.499 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 27.336 -11.947 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 28.329 -13.124 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 29.375 -10.228 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 30.368 -11.405 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 31.884 -11.134 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 32.407 -9.686 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 33.923 -9.414 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 34.446 -7.966 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 33.454 -6.789 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 34.916 -10.592 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 36.432 -10.321 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 36.955 -8.872 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 35.962 -7.695 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 36.486 -6.247 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 35.493 -5.069 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 33.977 -5.340 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 38.002 -5.976 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 38.525 -4.527 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 38.994 -7.153 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 40.510 -6.882 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 38.471 -8.601 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 39.464 -9.779 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 34.393 -12.040 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 35.385 -13.217 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 32.877 -12.311 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 32.353 -13.760 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 29.899 -8.779 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 31.414 -8.508 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 28.906 -7.602 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 29.429 -6.154 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 24.358 -8.415 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 25.351 -9.592 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 22.842 -8.686 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 22.319 -10.135 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 19.864 -5.154 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 21.380 -4.883 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 18.871 -3.977 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 19.394 -2.529 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 0.206 -5.231 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 -1.320 -5.020 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 1.151 -4.015 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 83 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 25 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 25 CONECT 12 11 13 22 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 20 CONECT 16 15 17 CONECT 17 16 18 27 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 15 21 22 CONECT 21 20 CONECT 22 20 12 23 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 8 11 26 CONECT 26 25 CONECT 27 17 28 CONECT 28 27 29 81 CONECT 29 28 30 CONECT 30 29 31 33 CONECT 31 30 32 CONECT 32 31 CONECT 33 30 34 79 CONECT 34 33 35 CONECT 35 34 36 77 CONECT 36 35 37 CONECT 37 36 38 40 CONECT 38 37 39 CONECT 39 38 CONECT 40 37 41 75 CONECT 41 40 42 CONECT 42 41 43 73 CONECT 43 42 44 CONECT 44 43 45 47 CONECT 45 44 46 CONECT 46 45 CONECT 47 44 48 71 CONECT 48 47 49 CONECT 49 48 50 69 CONECT 50 49 51 CONECT 51 50 52 54 CONECT 52 51 53 CONECT 53 52 CONECT 54 51 55 67 CONECT 55 54 56 CONECT 56 55 57 65 CONECT 57 56 58 CONECT 58 57 59 61 CONECT 59 58 60 CONECT 60 59 CONECT 61 58 62 63 CONECT 62 61 CONECT 63 61 64 65 CONECT 64 63 CONECT 65 63 56 66 CONECT 66 65 CONECT 67 54 68 69 CONECT 68 67 CONECT 69 67 49 70 CONECT 70 69 CONECT 71 47 72 73 CONECT 72 71 CONECT 73 71 42 74 CONECT 74 73 CONECT 75 40 76 77 CONECT 76 75 CONECT 77 75 35 78 CONECT 78 77 CONECT 79 33 80 81 CONECT 80 79 CONECT 81 79 28 82 CONECT 82 81 CONECT 83 3 84 85 CONECT 84 83 CONECT 85 83 MASTER 0 0 0 0 0 0 0 0 85 0 186 0 END 3D PDB for HMDB0302830 (Cellopentaosylsitosterol)COMPND HMDB0302830 HETATM 1 C1 UNL 1 17.181 3.816 0.380 1.00 0.00 C HETATM 2 C2 UNL 1 16.058 2.857 0.606 1.00 0.00 C HETATM 3 C3 UNL 1 16.504 1.521 1.066 1.00 0.00 C HETATM 4 C4 UNL 1 15.362 0.558 1.300 1.00 0.00 C HETATM 5 C5 UNL 1 14.526 0.271 0.091 1.00 0.00 C HETATM 6 C6 UNL 1 13.396 -0.677 0.410 1.00 0.00 C HETATM 7 C7 UNL 1 14.006 -1.947 0.952 1.00 0.00 C HETATM 8 C8 UNL 1 12.353 -0.187 1.324 1.00 0.00 C HETATM 9 C9 UNL 1 11.358 -1.325 1.535 1.00 0.00 C HETATM 10 C10 UNL 1 10.117 -0.645 2.095 1.00 0.00 C HETATM 11 C11 UNL 1 10.224 0.751 1.612 1.00 0.00 C HETATM 12 C12 UNL 1 9.027 1.213 0.796 1.00 0.00 C HETATM 13 C13 UNL 1 7.831 1.356 1.703 1.00 0.00 C HETATM 14 C14 UNL 1 6.577 1.337 0.952 1.00 0.00 C HETATM 15 C15 UNL 1 6.491 1.065 -0.343 1.00 0.00 C HETATM 16 C16 UNL 1 5.120 1.090 -0.955 1.00 0.00 C HETATM 17 C17 UNL 1 4.812 -0.258 -1.599 1.00 0.00 C HETATM 18 O1 UNL 1 3.646 -0.804 -1.109 1.00 0.00 O HETATM 19 C18 UNL 1 2.661 -0.915 -2.093 1.00 0.00 C HETATM 20 O2 UNL 1 2.148 -2.128 -2.315 1.00 0.00 O HETATM 21 C19 UNL 1 0.996 -2.555 -1.754 1.00 0.00 C HETATM 22 C20 UNL 1 0.400 -3.593 -2.729 1.00 0.00 C HETATM 23 O3 UNL 1 1.291 -4.654 -2.877 1.00 0.00 O HETATM 24 C21 UNL 1 -0.062 -1.584 -1.435 1.00 0.00 C HETATM 25 O4 UNL 1 -1.335 -1.913 -1.835 1.00 0.00 O HETATM 26 C22 UNL 1 -2.272 -1.710 -0.802 1.00 0.00 C HETATM 27 O5 UNL 1 -3.123 -0.685 -1.109 1.00 0.00 O HETATM 28 C23 UNL 1 -4.161 -0.419 -0.281 1.00 0.00 C HETATM 29 C24 UNL 1 -3.729 0.480 0.843 1.00 0.00 C HETATM 30 O6 UNL 1 -2.750 -0.042 1.644 1.00 0.00 O HETATM 31 C25 UNL 1 -4.896 -1.669 0.215 1.00 0.00 C HETATM 32 O7 UNL 1 -6.234 -1.372 0.124 1.00 0.00 O HETATM 33 C26 UNL 1 -6.942 -1.363 1.299 1.00 0.00 C HETATM 34 O8 UNL 1 -8.008 -2.258 1.213 1.00 0.00 O HETATM 35 C27 UNL 1 -8.858 -1.951 0.149 1.00 0.00 C HETATM 36 C28 UNL 1 -9.799 -3.144 0.009 1.00 0.00 C HETATM 37 O9 UNL 1 -9.007 -4.270 -0.251 1.00 0.00 O HETATM 38 C29 UNL 1 -9.643 -0.725 0.504 1.00 0.00 C HETATM 39 O10 UNL 1 -10.966 -1.038 0.670 1.00 0.00 O HETATM 40 C30 UNL 1 -11.812 -0.311 -0.162 1.00 0.00 C HETATM 41 O11 UNL 1 -12.518 0.567 0.703 1.00 0.00 O HETATM 42 C31 UNL 1 -13.590 -0.184 1.242 1.00 0.00 C HETATM 43 C32 UNL 1 -13.968 0.349 2.609 1.00 0.00 C HETATM 44 O12 UNL 1 -12.874 0.268 3.492 1.00 0.00 O HETATM 45 C33 UNL 1 -14.729 -0.331 0.307 1.00 0.00 C HETATM 46 O13 UNL 1 -15.714 0.627 0.353 1.00 0.00 O HETATM 47 C34 UNL 1 -16.984 0.151 0.572 1.00 0.00 C HETATM 48 O14 UNL 1 -17.749 0.467 -0.559 1.00 0.00 O HETATM 49 C35 UNL 1 -17.606 1.841 -0.768 1.00 0.00 C HETATM 50 C36 UNL 1 -18.064 2.276 -2.130 1.00 0.00 C HETATM 51 O15 UNL 1 -17.852 3.665 -2.184 1.00 0.00 O HETATM 52 C37 UNL 1 -18.312 2.629 0.322 1.00 0.00 C HETATM 53 O16 UNL 1 -19.680 2.405 0.326 1.00 0.00 O HETATM 54 C38 UNL 1 -17.707 2.238 1.667 1.00 0.00 C HETATM 55 O17 UNL 1 -16.466 2.833 1.784 1.00 0.00 O HETATM 56 C39 UNL 1 -17.697 0.750 1.749 1.00 0.00 C HETATM 57 O18 UNL 1 -19.049 0.339 1.638 1.00 0.00 O HETATM 58 C40 UNL 1 -14.126 -0.478 -1.093 1.00 0.00 C HETATM 59 O19 UNL 1 -14.901 -1.315 -1.887 1.00 0.00 O HETATM 60 C41 UNL 1 -12.742 -1.126 -0.989 1.00 0.00 C HETATM 61 O20 UNL 1 -12.256 -1.224 -2.290 1.00 0.00 O HETATM 62 C42 UNL 1 -9.039 -0.082 1.745 1.00 0.00 C HETATM 63 O21 UNL 1 -9.328 -0.871 2.855 1.00 0.00 O HETATM 64 C43 UNL 1 -7.533 -0.004 1.616 1.00 0.00 C HETATM 65 O22 UNL 1 -6.991 0.447 2.807 1.00 0.00 O HETATM 66 C44 UNL 1 -4.450 -2.808 -0.675 1.00 0.00 C HETATM 67 O23 UNL 1 -5.033 -3.974 -0.123 1.00 0.00 O HETATM 68 C45 UNL 1 -2.948 -3.007 -0.503 1.00 0.00 C HETATM 69 O24 UNL 1 -2.767 -3.387 0.830 1.00 0.00 O HETATM 70 C46 UNL 1 0.263 -0.281 -2.220 1.00 0.00 C HETATM 71 O25 UNL 1 -0.713 0.676 -2.020 1.00 0.00 O HETATM 72 C47 UNL 1 1.629 0.144 -1.750 1.00 0.00 C HETATM 73 O26 UNL 1 1.951 1.347 -2.351 1.00 0.00 O HETATM 74 C48 UNL 1 6.025 -1.150 -1.493 1.00 0.00 C HETATM 75 C49 UNL 1 7.164 -0.355 -2.139 1.00 0.00 C HETATM 76 C50 UNL 1 7.650 0.747 -1.201 1.00 0.00 C HETATM 77 C51 UNL 1 7.933 1.981 -2.039 1.00 0.00 C HETATM 78 C52 UNL 1 8.807 0.318 -0.383 1.00 0.00 C HETATM 79 C53 UNL 1 10.082 0.172 -1.176 1.00 0.00 C HETATM 80 C54 UNL 1 11.246 0.940 -0.661 1.00 0.00 C HETATM 81 C55 UNL 1 11.477 0.922 0.805 1.00 0.00 C HETATM 82 C56 UNL 1 12.092 2.248 1.247 1.00 0.00 C HETATM 83 C57 UNL 1 17.667 0.907 0.364 1.00 0.00 C HETATM 84 C58 UNL 1 17.525 0.743 -1.109 1.00 0.00 C HETATM 85 C59 UNL 1 18.979 1.553 0.703 1.00 0.00 C HETATM 86 H1 UNL 1 17.592 3.717 -0.657 1.00 0.00 H HETATM 87 H2 UNL 1 16.698 4.856 0.342 1.00 0.00 H HETATM 88 H3 UNL 1 17.948 3.850 1.152 1.00 0.00 H HETATM 89 H4 UNL 1 15.484 2.806 -0.365 1.00 0.00 H HETATM 90 H5 UNL 1 15.416 3.310 1.401 1.00 0.00 H HETATM 91 H6 UNL 1 16.908 1.713 2.139 1.00 0.00 H HETATM 92 H7 UNL 1 15.815 -0.370 1.727 1.00 0.00 H HETATM 93 H8 UNL 1 14.710 1.035 2.081 1.00 0.00 H HETATM 94 H9 UNL 1 15.197 -0.325 -0.604 1.00 0.00 H HETATM 95 H10 UNL 1 14.258 1.190 -0.408 1.00 0.00 H HETATM 96 H11 UNL 1 12.937 -1.026 -0.585 1.00 0.00 H HETATM 97 H12 UNL 1 13.297 -2.796 0.856 1.00 0.00 H HETATM 98 H13 UNL 1 14.992 -2.172 0.496 1.00 0.00 H HETATM 99 H14 UNL 1 14.169 -1.816 2.045 1.00 0.00 H HETATM 100 H15 UNL 1 12.758 0.094 2.289 1.00 0.00 H HETATM 101 H16 UNL 1 11.776 -1.998 2.334 1.00 0.00 H HETATM 102 H17 UNL 1 11.189 -1.944 0.666 1.00 0.00 H HETATM 103 H18 UNL 1 10.180 -0.667 3.228 1.00 0.00 H HETATM 104 H19 UNL 1 9.203 -1.189 1.860 1.00 0.00 H HETATM 105 H20 UNL 1 10.244 1.438 2.497 1.00 0.00 H HETATM 106 H21 UNL 1 9.295 2.217 0.408 1.00 0.00 H HETATM 107 H22 UNL 1 7.892 0.553 2.479 1.00 0.00 H HETATM 108 H23 UNL 1 7.921 2.321 2.251 1.00 0.00 H HETATM 109 H24 UNL 1 5.657 1.560 1.492 1.00 0.00 H HETATM 110 H25 UNL 1 4.360 1.277 -0.200 1.00 0.00 H HETATM 111 H26 UNL 1 5.106 1.927 -1.675 1.00 0.00 H HETATM 112 H27 UNL 1 4.653 -0.052 -2.682 1.00 0.00 H HETATM 113 H28 UNL 1 3.091 -0.550 -3.088 1.00 0.00 H HETATM 114 H29 UNL 1 1.293 -3.113 -0.805 1.00 0.00 H HETATM 115 H30 UNL 1 0.375 -3.104 -3.747 1.00 0.00 H HETATM 116 H31 UNL 1 -0.617 -3.873 -2.479 1.00 0.00 H HETATM 117 H32 UNL 1 1.717 -4.808 -1.981 1.00 0.00 H HETATM 118 H33 UNL 1 -0.122 -1.287 -0.347 1.00 0.00 H HETATM 119 H34 UNL 1 -1.725 -1.380 0.130 1.00 0.00 H HETATM 120 H35 UNL 1 -4.904 0.218 -0.875 1.00 0.00 H HETATM 121 H36 UNL 1 -3.426 1.450 0.374 1.00 0.00 H HETATM 122 H37 UNL 1 -4.660 0.743 1.416 1.00 0.00 H HETATM 123 H38 UNL 1 -2.057 0.642 1.811 1.00 0.00 H HETATM 124 H39 UNL 1 -4.551 -1.855 1.250 1.00 0.00 H HETATM 125 H40 UNL 1 -6.338 -1.652 2.181 1.00 0.00 H HETATM 126 H41 UNL 1 -8.317 -1.779 -0.787 1.00 0.00 H HETATM 127 H42 UNL 1 -10.457 -2.916 -0.859 1.00 0.00 H HETATM 128 H43 UNL 1 -10.422 -3.255 0.902 1.00 0.00 H HETATM 129 H44 UNL 1 -8.752 -4.210 -1.209 1.00 0.00 H HETATM 130 H45 UNL 1 -9.477 0.039 -0.302 1.00 0.00 H HETATM 131 H46 UNL 1 -11.199 0.372 -0.788 1.00 0.00 H HETATM 132 H47 UNL 1 -13.155 -1.192 1.422 1.00 0.00 H HETATM 133 H48 UNL 1 -14.726 -0.318 3.036 1.00 0.00 H HETATM 134 H49 UNL 1 -14.255 1.421 2.588 1.00 0.00 H HETATM 135 H50 UNL 1 -12.173 -0.312 3.131 1.00 0.00 H HETATM 136 H51 UNL 1 -15.218 -1.312 0.486 1.00 0.00 H HETATM 137 H52 UNL 1 -17.037 -0.950 0.681 1.00 0.00 H HETATM 138 H53 UNL 1 -16.525 2.141 -0.691 1.00 0.00 H HETATM 139 H54 UNL 1 -19.123 2.116 -2.316 1.00 0.00 H HETATM 140 H55 UNL 1 -17.422 1.845 -2.914 1.00 0.00 H HETATM 141 H56 UNL 1 -18.700 4.151 -1.937 1.00 0.00 H HETATM 142 H57 UNL 1 -18.140 3.702 0.104 1.00 0.00 H HETATM 143 H58 UNL 1 -20.028 2.023 -0.495 1.00 0.00 H HETATM 144 H59 UNL 1 -18.418 2.672 2.426 1.00 0.00 H HETATM 145 H60 UNL 1 -16.647 3.776 2.098 1.00 0.00 H HETATM 146 H61 UNL 1 -17.352 0.353 2.721 1.00 0.00 H HETATM 147 H62 UNL 1 -19.435 0.380 2.536 1.00 0.00 H HETATM 148 H63 UNL 1 -14.021 0.482 -1.596 1.00 0.00 H HETATM 149 H64 UNL 1 -15.177 -0.906 -2.744 1.00 0.00 H HETATM 150 H65 UNL 1 -12.950 -2.140 -0.540 1.00 0.00 H HETATM 151 H66 UNL 1 -11.550 -0.570 -2.412 1.00 0.00 H HETATM 152 H67 UNL 1 -9.473 0.915 1.910 1.00 0.00 H HETATM 153 H68 UNL 1 -9.676 -0.327 3.616 1.00 0.00 H HETATM 154 H69 UNL 1 -7.327 0.734 0.832 1.00 0.00 H HETATM 155 H70 UNL 1 -6.837 -0.295 3.461 1.00 0.00 H HETATM 156 H71 UNL 1 -4.767 -2.734 -1.712 1.00 0.00 H HETATM 157 H72 UNL 1 -5.739 -3.770 0.519 1.00 0.00 H HETATM 158 H73 UNL 1 -2.587 -3.846 -1.135 1.00 0.00 H HETATM 159 H74 UNL 1 -2.248 -4.201 0.893 1.00 0.00 H HETATM 160 H75 UNL 1 0.259 -0.562 -3.287 1.00 0.00 H HETATM 161 H76 UNL 1 -1.365 0.764 -2.753 1.00 0.00 H HETATM 162 H77 UNL 1 1.610 0.335 -0.651 1.00 0.00 H HETATM 163 H78 UNL 1 1.798 1.342 -3.329 1.00 0.00 H HETATM 164 H79 UNL 1 5.901 -2.068 -2.099 1.00 0.00 H HETATM 165 H80 UNL 1 6.312 -1.347 -0.445 1.00 0.00 H HETATM 166 H81 UNL 1 6.727 0.153 -3.016 1.00 0.00 H HETATM 167 H82 UNL 1 7.967 -1.000 -2.482 1.00 0.00 H HETATM 168 H83 UNL 1 8.490 2.760 -1.486 1.00 0.00 H HETATM 169 H84 UNL 1 8.426 1.714 -3.000 1.00 0.00 H HETATM 170 H85 UNL 1 6.956 2.420 -2.313 1.00 0.00 H HETATM 171 H86 UNL 1 8.533 -0.700 0.028 1.00 0.00 H HETATM 172 H87 UNL 1 9.933 0.507 -2.248 1.00 0.00 H HETATM 173 H88 UNL 1 10.359 -0.890 -1.259 1.00 0.00 H HETATM 174 H89 UNL 1 12.116 0.660 -1.291 1.00 0.00 H HETATM 175 H90 UNL 1 11.078 2.027 -0.939 1.00 0.00 H HETATM 176 H91 UNL 1 12.647 2.175 2.182 1.00 0.00 H HETATM 177 H92 UNL 1 12.630 2.713 0.399 1.00 0.00 H HETATM 178 H93 UNL 1 11.264 2.991 1.471 1.00 0.00 H HETATM 179 H94 UNL 1 17.691 -0.172 0.773 1.00 0.00 H HETATM 180 H95 UNL 1 17.423 -0.320 -1.389 1.00 0.00 H HETATM 181 H96 UNL 1 16.662 1.289 -1.545 1.00 0.00 H HETATM 182 H97 UNL 1 18.452 1.105 -1.609 1.00 0.00 H HETATM 183 H98 UNL 1 19.039 1.892 1.781 1.00 0.00 H HETATM 184 H99 UNL 1 19.769 0.730 0.645 1.00 0.00 H HETATM 185 HA0 UNL 1 19.334 2.312 0.000 1.00 0.00 H CONECT 1 2 86 87 88 CONECT 2 3 89 90 CONECT 3 4 83 91 CONECT 4 5 92 93 CONECT 5 6 94 95 CONECT 6 7 8 96 CONECT 7 97 98 99 CONECT 8 9 81 100 CONECT 9 10 101 102 CONECT 10 11 103 104 CONECT 11 12 81 105 CONECT 12 13 78 106 CONECT 13 14 107 108 CONECT 14 15 15 109 CONECT 15 16 76 CONECT 16 17 110 111 CONECT 17 18 74 112 CONECT 18 19 CONECT 19 20 72 113 CONECT 20 21 CONECT 21 22 24 114 CONECT 22 23 115 116 CONECT 23 117 CONECT 24 25 70 118 CONECT 25 26 CONECT 26 27 68 119 CONECT 27 28 CONECT 28 29 31 120 CONECT 29 30 121 122 CONECT 30 123 CONECT 31 32 66 124 CONECT 32 33 CONECT 33 34 64 125 CONECT 34 35 CONECT 35 36 38 126 CONECT 36 37 127 128 CONECT 37 129 CONECT 38 39 62 130 CONECT 39 40 CONECT 40 41 60 131 CONECT 41 42 CONECT 42 43 45 132 CONECT 43 44 133 134 CONECT 44 135 CONECT 45 46 58 136 CONECT 46 47 CONECT 47 48 56 137 CONECT 48 49 CONECT 49 50 52 138 CONECT 50 51 139 140 CONECT 51 141 CONECT 52 53 54 142 CONECT 53 143 CONECT 54 55 56 144 CONECT 55 145 CONECT 56 57 146 CONECT 57 147 CONECT 58 59 60 148 CONECT 59 149 CONECT 60 61 150 CONECT 61 151 CONECT 62 63 64 152 CONECT 63 153 CONECT 64 65 154 CONECT 65 155 CONECT 66 67 68 156 CONECT 67 157 CONECT 68 69 158 CONECT 69 159 CONECT 70 71 72 160 CONECT 71 161 CONECT 72 73 162 CONECT 73 163 CONECT 74 75 164 165 CONECT 75 76 166 167 CONECT 76 77 78 CONECT 77 168 169 170 CONECT 78 79 171 CONECT 79 80 172 173 CONECT 80 81 174 175 CONECT 81 82 CONECT 82 176 177 178 CONECT 83 84 85 179 CONECT 84 180 181 182 CONECT 85 183 184 185 END SMILES for HMDB0302830 (Cellopentaosylsitosterol)CCC(CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C1O)C(C)C INCHI for HMDB0302830 (Cellopentaosylsitosterol)InChI=1S/C59H100O26/c1-7-26(24(2)3)9-8-25(4)30-12-13-31-29-11-10-27-18-28(14-16-58(27,5)32(29)15-17-59(30,31)6)76-53-45(72)40(67)49(34(20-61)78-53)83-55-47(74)42(69)51(36(22-63)80-55)85-57-48(75)43(70)52(37(23-64)81-57)84-56-46(73)41(68)50(35(21-62)79-56)82-54-44(71)39(66)38(65)33(19-60)77-54/h10,24-26,28-57,60-75H,7-9,11-23H2,1-6H3 3D Structure for HMDB0302830 (Cellopentaosylsitosterol) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C59H100O26 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 1225.423 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 1224.65028334 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-[(6-{[6-({6-[(6-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 2-[(6-{[6-({6-[(6-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCC(CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C1O)C(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C59H100O26/c1-7-26(24(2)3)9-8-25(4)30-12-13-31-29-11-10-27-18-28(14-16-58(27,5)32(29)15-17-59(30,31)6)76-53-45(72)40(67)49(34(20-61)78-53)83-55-47(74)42(69)51(36(22-63)80-55)85-57-48(75)43(70)52(37(23-64)81-57)84-56-46(73)41(68)50(35(21-62)79-56)82-54-44(71)39(66)38(65)33(19-60)77-54/h10,24-26,28-57,60-75H,7-9,11-23H2,1-6H3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ITUHLERTIFLQRH-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Steroids and steroid derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Stigmastanes and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Stigmastanes and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
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Molecular Framework | Aliphatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disposition | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Molecular Properties |
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Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Molecular Properties |
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Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways |
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Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FooDB ID | FDB006395 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |