HMDB0285640 RDKit 3D PC(14:0/18:1(12Z)-O(9S,10R)) 127127 0 0 0 0 0 0 0 0999 V2000 0.9914 7.2489 1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3311 6.8771 2.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7923 5.5151 2.8111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1194 5.1631 4.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5567 3.7747 4.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2048 2.7497 3.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5870 1.7228 3.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2562 1.4436 5.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7439 1.4855 4.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2670 1.1495 6.2912 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6625 0.4395 5.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4005 -1.0262 5.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6837 -1.7528 5.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6755 -3.2100 5.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4301 -3.8531 3.8597 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3617 -3.6437 2.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6375 -2.3815 2.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5133 -1.6987 1.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9873 -2.5552 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5635 -3.5703 -0.1366 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7991 -2.1674 -0.3091 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1998 -2.8497 -1.3649 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9510 -3.5383 -0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -2.6617 -0.4169 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 -1.7827 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0208 -1.6883 1.3243 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1632 -0.9177 0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2707 0.2516 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4471 1.1134 0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7897 0.5246 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3607 -0.0744 -0.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7004 -1.2247 -1.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5123 -1.7494 -2.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8915 -2.2068 -2.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8242 -3.2830 -1.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1971 -3.7171 -0.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9997 -4.2857 -1.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2802 -5.5054 -2.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0305 -6.1428 -3.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8405 -1.9615 -2.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2383 -2.6261 -3.5677 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8522 -1.5421 -4.8208 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.1250 -0.8741 -5.2521 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1630 -2.4699 -6.0737 O 0 0 0 0 0 1 0 0 0 0 0 0 0.2687 -0.4297 -4.2216 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3288 0.8362 -4.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5771 1.9092 -3.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0957 3.1799 -3.8230 N 0 0 0 0 0 4 0 0 0 0 0 0 0.8616 4.2676 -4.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7613 3.5079 -2.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0800 3.2588 -4.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9899 6.7864 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3749 6.8814 0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0834 8.3429 0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5614 7.6744 3.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7723 6.8644 2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8870 5.6119 2.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5600 4.8055 2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9875 5.2200 4.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4354 5.9085 4.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6616 3.8337 4.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1602 3.6484 5.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6820 2.8854 2.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7367 1.0578 2.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9059 2.0168 5.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9958 0.3702 5.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1326 2.4842 4.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7600 0.6816 4.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6293 -1.3365 5.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9230 -1.2537 4.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8475 -1.5515 6.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5636 -1.3025 4.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9863 -3.6409 5.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6843 -3.5869 5.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3392 -3.7786 3.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4834 -4.9782 4.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3696 -4.0567 3.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1101 -4.4425 1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3841 -2.6252 1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2039 -1.6522 2.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9072 -0.7743 0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6593 -1.3867 1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8627 -3.6907 -1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2974 -4.1805 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5476 -4.2335 -1.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0849 -1.4989 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0302 -0.5237 1.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3664 0.9233 0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0439 0.0288 -1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4135 2.0148 -0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2528 1.5929 1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5426 1.3497 0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9223 -0.1775 1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4502 -0.3223 -0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4405 0.7755 -1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7450 -0.9204 -2.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5301 -2.0962 -0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9337 -2.5761 -3.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6323 -0.9140 -3.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3627 -2.6564 -3.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5406 -1.3918 -2.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2175 -4.1416 -1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3513 -2.8270 -0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0544 -4.5694 -0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7437 -2.9178 -0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9939 -4.6070 -1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1066 -3.5423 -2.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0561 -6.2406 -1.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2986 -5.1867 -2.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2693 -7.1911 -3.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4303 -6.1993 -4.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9563 -5.5781 -3.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1712 -1.1283 -2.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7780 -1.4939 -2.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5815 1.0186 -5.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 0.7841 -3.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8039 1.7266 -2.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4977 1.9884 -4.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4030 5.1921 -3.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1014 4.3753 -5.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7700 4.0474 -3.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2324 4.5027 -2.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0297 3.6300 -1.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5435 2.8080 -2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6009 4.2470 -4.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6097 3.2487 -5.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8724 2.4867 -4.7646 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 10 11 1 0 11 12 1 0 12 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 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 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 22 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 42 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 48 50 1 0 48 51 1 0 11 9 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 5 61 1 0 5 62 1 0 6 63 1 0 7 64 1 0 8 65 1 0 8 66 1 0 9 67 1 0 11 68 1 0 12 69 1 0 12 70 1 0 13 71 1 0 13 72 1 0 14 73 1 0 14 74 1 0 15 75 1 0 15 76 1 0 16 77 1 0 16 78 1 0 17 79 1 0 17 80 1 0 18 81 1 0 18 82 1 0 22 83 1 6 23 84 1 0 23 85 1 0 27 86 1 0 27 87 1 0 28 88 1 0 28 89 1 0 29 90 1 0 29 91 1 0 30 92 1 0 30 93 1 0 31 94 1 0 31 95 1 0 32 96 1 0 32 97 1 0 33 98 1 0 33 99 1 0 34100 1 0 34101 1 0 35102 1 0 35103 1 0 36104 1 0 36105 1 0 37106 1 0 37107 1 0 38108 1 0 38109 1 0 39110 1 0 39111 1 0 39112 1 0 40113 1 0 40114 1 0 46115 1 0 46116 1 0 47117 1 0 47118 1 0 49119 1 0 49120 1 0 49121 1 0 50122 1 0 50123 1 0 50124 1 0 51125 1 0 51126 1 0 51127 1 0 M CHG 2 44 -1 48 1 M END