HMDB0301432 RDKit 3D 3-hydroxyhexanedioyl-CoA 102104 0 0 0 0 0 0 0 0999 V2000 -0.1911 3.0998 3.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2709 3.1163 1.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 4.5072 1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7154 2.1705 1.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0105 2.6582 1.2016 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1925 1.7189 0.5028 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.2927 0.3482 1.1540 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6968 2.4686 0.8227 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0238 1.5204 -1.1657 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1460 2.4674 -1.9827 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.5800 2.7120 -3.3843 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3123 3.9906 -1.2751 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6304 1.7344 -2.1509 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6941 0.4247 -1.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1418 -0.0383 -1.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3304 -1.3205 -1.5256 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5058 -1.4041 -0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4674 -2.4765 0.1612 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9204 -2.5115 1.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0991 -3.7097 1.9654 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7896 -4.4518 1.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2683 -5.7526 1.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0459 -6.5671 2.2362 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.9413 -6.2447 0.0475 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.1585 -5.4910 -1.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6947 -4.2366 -1.0577 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0119 -3.6900 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6256 -0.0511 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9035 0.2522 0.2324 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0953 0.8437 -1.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0577 1.4302 -2.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2559 3.0381 -2.0549 P 0 0 0 0 0 5 0 0 0 0 0 0 -9.4954 3.6501 -3.4102 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 3.7851 -1.4410 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5339 3.6095 -1.0667 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6445 2.5282 1.7313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4547 3.3408 2.5656 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2893 2.5865 0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3857 3.7981 -0.3038 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7731 1.5632 -0.1454 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8060 0.2387 0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9377 0.0621 1.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2758 0.3379 0.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6433 1.5921 0.2743 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1413 -0.6122 0.6584 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4486 -0.4184 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4749 -0.0383 -1.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2324 0.1455 -1.8002 S 0 0 0 0 0 0 0 0 0 0 0 0 10.0553 -1.4479 -1.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3871 -2.4120 -1.4313 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5015 -1.5989 -2.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9354 -2.9906 -1.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3475 -3.0795 -2.2044 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8743 -3.6391 -0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6688 -3.1403 0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4097 -1.8386 1.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3830 -1.1583 0.9900 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4219 -1.2976 1.9985 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5297 2.1051 3.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0493 3.7889 3.3552 H 0 0 0 0 0 0 0 0 0 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-1.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6057 1.5332 2.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7593 4.1271 2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3459 4.0748 -0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8566 -0.0165 0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9164 -0.5323 -0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8287 0.7256 2.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9233 -0.9959 1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6279 2.3431 0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0037 -1.3748 0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9833 0.4048 0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0057 0.9401 -1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9888 -0.8319 -1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1163 -0.8233 -1.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5901 -1.3678 -3.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4616 -3.6064 -2.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4808 -4.0750 -2.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1972 -4.7309 -0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7871 -3.6765 -0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5874 -3.9427 1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7840 -3.2474 0.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2765 -1.7624 2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 10 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 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 17 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 32 35 1 0 2 36 1 0 36 37 1 0 36 38 1 0 38 39 1 0 38 40 2 3 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 43 45 2 3 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 51 52 1 0 52 53 1 0 52 54 1 0 54 55 1 0 55 56 1 0 56 57 2 0 56 58 1 0 30 15 1 0 27 18 1 0 27 21 1 0 1 59 1 0 1 60 1 0 1 61 1 0 3 62 1 0 3 63 1 0 3 64 1 0 4 65 1 0 4 66 1 0 8 67 1 0 12 68 1 0 14 69 1 0 14 70 1 0 15 71 1 0 17 72 1 0 19 73 1 0 23 74 1 0 23 75 1 0 25 76 1 0 28 77 1 0 29 78 1 0 30 79 1 0 34 80 1 0 35 81 1 0 36 82 1 0 37 83 1 0 39 84 1 0 41 85 1 0 41 86 1 0 42 87 1 0 42 88 1 0 44 89 1 0 46 90 1 0 46 91 1 0 47 92 1 0 47 93 1 0 51 94 1 0 51 95 1 0 52 96 1 0 53 97 1 0 54 98 1 0 54 99 1 0 55100 1 0 55101 1 0 58102 1 0 M END