HMDB0287921 RDKit 3D PC(22:1(13Z)/18:1(12Z)-2OH(9,10)) 152151 0 0 0 0 0 0 0 0999 V2000 1.7108 7.6132 0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3955 7.8270 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7260 7.0972 0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4059 5.6361 0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5352 4.9199 1.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6708 5.4460 2.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5029 4.7066 3.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1668 3.2950 3.7452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2427 2.4565 4.4555 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2514 2.8940 5.7732 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8767 0.9945 4.3850 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9605 0.6317 2.9996 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4752 0.6777 4.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0866 1.0309 6.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3809 0.6568 6.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2925 1.3874 5.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7557 1.0412 5.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9722 -0.4531 5.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4188 -0.8506 4.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6419 -2.3063 3.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5628 -2.8975 4.4840 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8543 -3.0307 3.0079 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0538 -4.3873 2.7683 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8652 -4.8849 1.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5760 -4.3479 0.3430 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5325 -3.0502 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7769 -2.2608 0.6042 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2231 -2.4202 -1.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9098 -3.3665 -2.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9419 -4.3958 -2.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7149 -3.7365 -3.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8251 -4.8361 -3.7852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5782 -4.4625 -4.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4116 -3.5947 -3.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0949 -2.1556 -3.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2508 -1.5720 -2.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0648 -0.1158 -2.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0566 0.7359 -3.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3924 0.5393 -4.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2815 1.4605 -4.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0800 2.8728 -4.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2596 3.7542 -5.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3578 3.5073 -6.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9139 3.7168 -6.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1123 3.4719 -7.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3701 3.6600 -7.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0856 3.4311 -8.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7893 2.0330 -9.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8467 -5.0340 3.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6742 -4.5450 3.0667 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6209 -5.1868 3.9142 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.4925 -6.6934 3.9886 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7195 -4.5606 5.4893 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.0858 -4.8563 3.1612 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6067 -5.9512 2.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9227 -5.6467 1.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8085 -4.6167 0.8389 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.9172 -3.3105 1.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5302 -4.6668 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8499 -4.7130 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 7.2442 1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3450 6.8547 0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2380 8.5803 0.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4493 7.4080 -1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1926 8.8997 -0.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6823 7.5155 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6956 7.3212 0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5520 5.4999 1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4012 5.2255 -0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5311 3.8479 1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4633 5.2739 0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9285 6.5133 2.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6121 5.1352 4.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8792 2.8629 2.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2427 3.1666 4.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2405 2.6226 4.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0622 3.4170 5.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5920 0.3600 4.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1266 -0.3425 3.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3698 -0.4467 4.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2044 1.0673 3.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2658 2.0628 6.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6857 0.3755 6.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4565 -0.4322 6.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5918 0.9728 7.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0678 1.3201 4.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2456 2.5010 5.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3628 1.5758 4.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1015 1.3305 6.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4433 -1.0595 6.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0637 -0.6028 5.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 -0.2617 3.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3197 -0.6392 4.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9637 -4.7708 3.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7615 -4.9417 1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1477 -5.9965 1.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0164 -1.7630 -0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5433 -1.7856 -1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2995 -2.7643 -2.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7540 -3.8791 -1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5941 -5.0967 -1.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4658 -4.9348 -3.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9411 -3.0155 -4.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 -3.2928 -2.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5494 -5.4815 -2.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3750 -5.5398 -4.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8345 -3.9621 -5.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0955 -5.4325 -4.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3275 -3.5953 -4.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8422 -4.0550 -2.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8488 -1.8570 -3.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1209 -1.6715 -4.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1816 -2.0820 -1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2385 -1.8264 -3.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1730 0.0460 -1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9289 0.2385 -1.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3010 0.3404 -4.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7843 1.7411 -3.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6274 -0.5081 -4.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2225 1.1625 -5.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0819 3.1250 -3.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8933 3.1769 -3.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3297 3.6985 -5.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1278 4.8396 -5.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6081 4.1236 -7.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4215 2.4442 -7.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7827 4.7730 -5.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6214 3.0080 -5.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4854 4.1940 -8.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2456 2.4598 -7.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7218 2.9236 -6.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5695 4.6671 -6.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1782 3.6288 -8.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6123 4.1248 -9.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 2.0283 -9.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6856 1.3442 -8.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6250 1.7059 -9.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9971 -4.8231 4.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9262 -6.1056 3.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8736 -6.4422 1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8278 -6.7056 3.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3140 -6.5656 1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6794 -5.3890 2.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8270 -3.2409 2.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0641 -3.0408 2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9953 -2.5136 0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5899 -3.9289 -0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7064 -4.3823 0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4141 -5.6599 -0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4329 -4.5068 -1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6716 -3.9768 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3142 -5.7185 -0.1588 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 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 1 0 30 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 37 38 1 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 23 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 51 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 57 59 1 0 57 60 1 0 1 61 1 0 1 62 1 0 1 63 1 0 2 64 1 0 2 65 1 0 3 66 1 0 3 67 1 0 4 68 1 0 4 69 1 0 5 70 1 0 5 71 1 0 6 72 1 0 7 73 1 0 8 74 1 0 8 75 1 0 9 76 1 6 10 77 1 0 11 78 1 1 12 79 1 0 13 80 1 0 13 81 1 0 14 82 1 0 14 83 1 0 15 84 1 0 15 85 1 0 16 86 1 0 16 87 1 0 17 88 1 0 17 89 1 0 18 90 1 0 18 91 1 0 19 92 1 0 19 93 1 0 23 94 1 1 24 95 1 0 24 96 1 0 28 97 1 0 28 98 1 0 29 99 1 0 29100 1 0 30101 1 0 30102 1 0 31103 1 0 31104 1 0 32105 1 0 32106 1 0 33107 1 0 33108 1 0 34109 1 0 34110 1 0 35111 1 0 35112 1 0 36113 1 0 36114 1 0 37115 1 0 37116 1 0 38117 1 0 38118 1 0 39119 1 0 40120 1 0 41121 1 0 41122 1 0 42123 1 0 42124 1 0 43125 1 0 43126 1 0 44127 1 0 44128 1 0 45129 1 0 45130 1 0 46131 1 0 46132 1 0 47133 1 0 47134 1 0 48135 1 0 48136 1 0 48137 1 0 49138 1 0 49139 1 0 55140 1 0 55141 1 0 56142 1 0 56143 1 0 58144 1 0 58145 1 0 58146 1 0 59147 1 0 59148 1 0 59149 1 0 60150 1 0 60151 1 0 60152 1 0 M CHG 2 53 -1 57 1 M END