Showing metabocard for Trans-2-octadecenoyl-CoA (HMDB0062633)
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Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2017-03-23 04:54:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-03-07 03:17:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0062633 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers |
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Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Trans-2-octadecenoyl-CoA | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Trans-2-octadecenoyl-CoA, also known as (e)-2-octadecenoyl-CoA, belongs to the class of organic compounds known as secondary carboxylic acid amides. Secondary carboxylic acid amides are compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl). Thus, trans-2-octadecenoyl-CoA is considered to be a fatty ester lipid molecule. Trans-2-octadecenoyl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0062633 (Trans-2-octadecenoyl-CoA)Mrv1652308111922572D 67 69 0 0 1 0 999 V2000 15.7666 -19.0444 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.0992 -18.5594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5113 -19.8290 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.4316 -19.0444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.6866 -19.8290 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.9965 -20.4965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0204 -23.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7632 -23.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3059 -23.4980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5914 -23.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8772 -23.4980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3343 -21.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5914 -22.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3343 -21.0229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9056 -21.0229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6198 -20.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0487 -19.7853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9219 -18.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3343 -19.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7471 -18.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6198 -19.7853 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9055 -19.3730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7632 -19.3730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4135 -19.3730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0634 -19.3730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5885 -18.5477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5885 -20.1978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2383 -18.5477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2383 -20.1978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5885 -19.3730 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.2383 -19.3730 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.6467 -18.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2014 -20.4965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3766 -21.3218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0265 -21.3218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2014 -21.3218 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 14.2014 -22.1466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5511 -18.7895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1644 -19.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8865 -18.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8788 -18.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1644 -20.1665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7073 -18.1222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.5933 -19.3416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8788 -20.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5933 -20.1664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3077 -18.9289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4779 -23.0854 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.1926 -23.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1926 -24.3230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6214 -23.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9070 -23.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3358 -23.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0502 -23.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7646 -23.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4792 -23.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1934 -23.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9079 -23.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6225 -23.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0516 -23.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3372 -23.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4803 -23.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7660 -23.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9090 -23.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1947 -23.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6234 -23.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3377 -23.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 1 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 6 0 0 0 4 32 1 1 0 0 0 5 4 1 0 0 0 0 5 33 1 6 0 0 0 9 7 1 0 0 0 0 7 8 1 0 0 0 0 8 48 1 0 0 0 0 10 9 1 0 0 0 0 13 10 1 0 0 0 0 10 11 2 0 0 0 0 12 14 1 0 0 0 0 13 12 1 0 0 0 0 16 14 1 0 0 0 0 16 15 2 0 0 0 0 16 21 1 0 0 0 0 19 17 1 0 0 0 0 17 23 1 0 0 0 0 19 18 1 0 0 0 0 21 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 6 0 0 0 23 30 1 0 0 0 0 30 24 1 0 0 0 0 24 31 1 0 0 0 0 31 25 1 0 0 0 0 32 25 1 0 0 0 0 30 26 2 0 0 0 0 30 27 1 0 0 0 0 31 28 2 0 0 0 0 31 29 1 0 0 0 0 33 36 1 0 0 0 0 36 34 1 0 0 0 0 36 35 1 0 0 0 0 36 37 2 0 0 0 0 39 38 1 0 0 0 0 40 38 1 0 0 0 0 41 39 2 0 0 0 0 42 39 1 0 0 0 0 43 40 2 0 0 0 0 44 41 1 0 0 0 0 43 41 1 0 0 0 0 45 42 2 0 0 0 0 46 44 2 0 0 0 0 47 44 1 0 0 0 0 46 45 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 53 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 51 53 1 0 0 0 0 49 52 1 0 0 0 0 52 51 2 0 0 0 0 61 60 1 0 0 0 0 59 61 1 0 0 0 0 63 62 1 0 0 0 0 60 63 1 0 0 0 0 65 64 1 0 0 0 0 64 66 1 0 0 0 0 66 67 1 0 0 0 0 62 65 1 0 0 0 0 M END 3D MOL for HMDB0062633 (Trans-2-octadecenoyl-CoA)HMDB0062633 RDKit 3D Trans-2-octadecenoyl-CoA 135137 0 0 0 0 0 0 0 0999 V2000 19.7201 1.2290 0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9425 0.2717 1.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5274 0.0992 0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7640 1.4085 0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3705 1.0261 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5255 2.2471 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1174 1.8543 -0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2415 1.2825 -1.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9849 0.9899 -2.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9527 0.0800 -2.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2122 0.4919 -0.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1655 -0.5493 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1272 -0.8036 -1.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2817 0.3720 -1.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2740 0.0879 -2.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2066 -0.8484 -2.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8636 -1.5021 -1.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7190 -2.4298 -1.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0193 -2.6258 -2.5828 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3334 -3.2695 -0.0407 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2121 -2.5634 1.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6892 -1.2155 1.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3414 -1.2371 2.1705 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1595 -1.5796 1.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1217 -1.9264 0.3266 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1442 -1.5366 2.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2177 -2.0376 1.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5335 -2.0617 1.9771 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6378 -2.5126 1.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4123 -2.8788 0.0216 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.6058 1.7330 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8003 -3.2724 0.7647 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6689 -1.3103 2.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1085 -1.6304 2.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9897 -0.6652 3.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7075 -0.3301 0.9859 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3361 0.8518 1.3254 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4284 1.9801 0.1075 P 0 0 0 0 0 5 0 0 0 0 0 0 -5.9710 1.3547 -1.1973 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3733 3.2545 0.4576 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0077 2.5459 -0.1326 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0420 1.3868 -0.7361 P 0 0 0 0 0 5 0 0 0 0 0 0 -8.7058 -0.0262 -0.2530 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0048 1.4592 -2.4349 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6637 1.6241 -0.2728 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7691 1.6391 1.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1791 1.8172 1.5410 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.8129 2.9548 1.1317 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.0100 2.6267 0.5074 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.7852 2.5305 -0.9067 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.1396 3.4739 -1.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0720 3.1316 -2.9009 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.6787 1.9445 -3.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8849 1.1616 -4.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4242 1.5440 -5.4649 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.5499 0.0067 -3.9728 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.9864 -0.3556 -2.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7657 0.4408 -1.6662 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.1205 1.5869 -1.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4089 1.3502 1.1490 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.7767 1.6211 2.4819 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.0677 0.6303 1.2460 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.1647 -0.2556 2.2914 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.9064 -1.8241 1.7457 P 0 0 0 0 0 5 0 0 0 0 0 0 -11.5953 -2.4072 2.2219 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.1315 -2.8408 2.3731 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.9064 -1.8872 0.0507 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4784 0.9919 -0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4936 2.2845 0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7855 0.9952 0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9606 0.7326 2.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4277 -0.7160 1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0169 -0.6002 1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5879 -0.3953 -0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6489 1.7825 1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1852 2.1270 -0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5437 0.5982 -0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9562 0.2245 0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4428 2.7819 0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8948 2.9901 -0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4139 2.6799 -0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8414 0.9740 0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8356 2.0566 -2.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9134 0.3697 -1.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4798 1.9848 -2.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2825 0.6030 -3.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4831 -0.9298 -1.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2495 -0.2211 -2.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8430 0.5999 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6845 1.4752 -0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6117 -1.4873 -0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6485 -0.0962 0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5817 -1.2160 -2.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5014 -1.6324 -1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9357 1.2277 -2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7474 0.8048 -0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8429 1.0628 -3.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8489 -0.2732 -3.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5415 -1.0601 -3.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4035 -1.3537 -0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2444 -3.2569 2.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2977 -2.3977 1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3804 -0.7215 2.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7663 -0.5328 0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2155 -0.9317 3.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0623 -2.1728 3.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3544 -0.4922 2.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2565 -1.2823 0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9531 -3.0389 0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5776 -1.7454 2.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0207 -3.3009 2.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2417 -3.6881 0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0895 -2.3823 3.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6791 -2.0695 1.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5821 -0.7173 2.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7650 -0.0864 3.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6332 -1.4320 4.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1656 0.0003 3.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6439 -0.0222 0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1181 -0.7157 0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4288 3.4127 1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3276 0.6131 -2.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3797 0.7027 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1936 2.5269 1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1407 1.8741 2.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7448 3.4435 0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7179 4.3948 -1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8858 2.2977 -6.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5941 1.0921 -5.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5172 -1.2722 -2.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1738 0.7636 0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1522 0.8108 2.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8124 0.1035 0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0233 -2.6043 1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7646 -2.2946 -0.2600 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 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 2 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 33 35 1 0 33 36 1 0 36 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 38 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 49 50 1 0 50 51 1 0 51 52 2 0 52 53 1 0 53 54 2 0 54 55 1 0 54 56 1 0 56 57 2 0 57 58 1 0 58 59 2 0 49 60 1 0 60 61 1 0 60 62 1 0 62 63 1 0 63 64 1 0 64 65 2 0 64 66 1 0 64 67 1 0 62 47 1 0 59 50 1 0 59 53 1 0 1 68 1 0 1 69 1 0 1 70 1 0 2 71 1 0 2 72 1 0 3 73 1 0 3 74 1 0 4 75 1 0 4 76 1 0 5 77 1 0 5 78 1 0 6 79 1 0 6 80 1 0 7 81 1 0 7 82 1 0 8 83 1 0 8 84 1 0 9 85 1 0 9 86 1 0 10 87 1 0 10 88 1 0 11 89 1 0 11 90 1 0 12 91 1 0 12 92 1 0 13 93 1 0 13 94 1 0 14 95 1 0 14 96 1 0 15 97 1 0 15 98 1 0 16 99 1 0 17100 1 0 21101 1 0 21102 1 0 22103 1 0 22104 1 0 23105 1 0 26106 1 0 26107 1 0 27108 1 0 27109 1 0 28110 1 0 31111 1 1 32112 1 0 34113 1 0 34114 1 0 34115 1 0 35116 1 0 35117 1 0 35118 1 0 36119 1 0 36120 1 0 40121 1 0 44122 1 0 46123 1 0 46124 1 0 47125 1 1 49126 1 6 51127 1 0 55128 1 0 55129 1 0 57130 1 0 60131 1 6 61132 1 0 62133 1 6 66134 1 0 67135 1 0 M END 3D SDF for HMDB0062633 (Trans-2-octadecenoyl-CoA)Mrv1652308111922572D 67 69 0 0 1 0 999 V2000 15.7666 -19.0444 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.0992 -18.5594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5113 -19.8290 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.4316 -19.0444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.6866 -19.8290 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.9965 -20.4965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0204 -23.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7632 -23.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3059 -23.4980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5914 -23.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8772 -23.4980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3343 -21.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5914 -22.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3343 -21.0229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9056 -21.0229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6198 -20.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0487 -19.7853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9219 -18.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3343 -19.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7471 -18.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6198 -19.7853 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9055 -19.3730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7632 -19.3730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4135 -19.3730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0634 -19.3730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5885 -18.5477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5885 -20.1978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2383 -18.5477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2383 -20.1978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5885 -19.3730 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.2383 -19.3730 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.6467 -18.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2014 -20.4965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3766 -21.3218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0265 -21.3218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2014 -21.3218 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 14.2014 -22.1466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5511 -18.7895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1644 -19.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8865 -18.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8788 -18.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1644 -20.1665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7073 -18.1222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.5933 -19.3416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8788 -20.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5933 -20.1664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3077 -18.9289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4779 -23.0854 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.1926 -23.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1926 -24.3230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6214 -23.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9070 -23.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3358 -23.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0502 -23.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7646 -23.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4792 -23.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1934 -23.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9079 -23.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6225 -23.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0516 -23.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3372 -23.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4803 -23.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7660 -23.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9090 -23.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1947 -23.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6234 -23.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3377 -23.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 1 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 6 0 0 0 4 32 1 1 0 0 0 5 4 1 0 0 0 0 5 33 1 6 0 0 0 9 7 1 0 0 0 0 7 8 1 0 0 0 0 8 48 1 0 0 0 0 10 9 1 0 0 0 0 13 10 1 0 0 0 0 10 11 2 0 0 0 0 12 14 1 0 0 0 0 13 12 1 0 0 0 0 16 14 1 0 0 0 0 16 15 2 0 0 0 0 16 21 1 0 0 0 0 19 17 1 0 0 0 0 17 23 1 0 0 0 0 19 18 1 0 0 0 0 21 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 6 0 0 0 23 30 1 0 0 0 0 30 24 1 0 0 0 0 24 31 1 0 0 0 0 31 25 1 0 0 0 0 32 25 1 0 0 0 0 30 26 2 0 0 0 0 30 27 1 0 0 0 0 31 28 2 0 0 0 0 31 29 1 0 0 0 0 33 36 1 0 0 0 0 36 34 1 0 0 0 0 36 35 1 0 0 0 0 36 37 2 0 0 0 0 39 38 1 0 0 0 0 40 38 1 0 0 0 0 41 39 2 0 0 0 0 42 39 1 0 0 0 0 43 40 2 0 0 0 0 44 41 1 0 0 0 0 43 41 1 0 0 0 0 45 42 2 0 0 0 0 46 44 2 0 0 0 0 47 44 1 0 0 0 0 46 45 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 53 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 51 53 1 0 0 0 0 49 52 1 0 0 0 0 52 51 2 0 0 0 0 61 60 1 0 0 0 0 59 61 1 0 0 0 0 63 62 1 0 0 0 0 60 63 1 0 0 0 0 65 64 1 0 0 0 0 64 66 1 0 0 0 0 66 67 1 0 0 0 0 62 65 1 0 0 0 0 M END > <DATABASE_ID> HMDB0062633 > <DATABASE_NAME> hmdb > <SMILES> CCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N > <INCHI_IDENTIFIER> InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h18-19,26-28,32-34,38,49-50H,4-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b19-18+/t28-,32-,33-,34+,38-/m1/s1 > <INCHI_KEY> NBCCUIHOHUKBMK-ZDDAFBBHSA-N > <FORMULA> C39H68N7O17P3S > <MOLECULAR_WEIGHT> 1031.98 > <EXACT_MASS> 1031.360524011 > <JCHEM_ACCEPTOR_COUNT> 17 > <JCHEM_ATOM_COUNT> 135 > <JCHEM_AVERAGE_POLARIZABILITY> 105.17717263799202 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 9 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2E)-octadec-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > <ALOGPS_LOGP> 2.87 > <JCHEM_LOGP> 1.7186035318520432 > <ALOGPS_LOGS> -3.10 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -4 > <JCHEM_PKA> 1.9001207347761846 > <JCHEM_PKA_STRONGEST_ACIDIC> 0.8209787813398228 > <JCHEM_PKA_STRONGEST_BASIC> 4.006053268556904 > <JCHEM_POLAR_SURFACE_AREA> 363.6299999999999 > <JCHEM_REFRACTIVITY> 246.9432 > <JCHEM_ROTATABLE_BOND_COUNT> 35 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.16e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> trans-octadec-2-enoyl-coa > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0062633 (Trans-2-octadecenoyl-CoA)HMDB0062633 RDKit 3D Trans-2-octadecenoyl-CoA 135137 0 0 0 0 0 0 0 0999 V2000 19.7201 1.2290 0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9425 0.2717 1.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5274 0.0992 0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7640 1.4085 0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3705 1.0261 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5255 2.2471 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1174 1.8543 -0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2415 1.2825 -1.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9849 0.9899 -2.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9527 0.0800 -2.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2122 0.4919 -0.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1655 -0.5493 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1272 -0.8036 -1.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2817 0.3720 -1.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2740 0.0879 -2.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2066 -0.8484 -2.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8636 -1.5021 -1.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7190 -2.4298 -1.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0193 -2.6258 -2.5828 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3334 -3.2695 -0.0407 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2121 -2.5634 1.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6892 -1.2155 1.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3414 -1.2371 2.1705 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1595 -1.5796 1.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1217 -1.9264 0.3266 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1442 -1.5366 2.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2177 -2.0376 1.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5335 -2.0617 1.9771 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6378 -2.5126 1.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4123 -2.8788 0.0216 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.6058 1.7330 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8003 -3.2724 0.7647 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6689 -1.3103 2.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1085 -1.6304 2.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9897 -0.6652 3.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7075 -0.3301 0.9859 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3361 0.8518 1.3254 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4284 1.9801 0.1075 P 0 0 0 0 0 5 0 0 0 0 0 0 -5.9710 1.3547 -1.1973 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3733 3.2545 0.4576 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0077 2.5459 -0.1326 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0420 1.3868 -0.7361 P 0 0 0 0 0 5 0 0 0 0 0 0 -8.7058 -0.0262 -0.2530 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0048 1.4592 -2.4349 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6637 1.6241 -0.2728 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7691 1.6391 1.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1791 1.8172 1.5410 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.8129 2.9548 1.1317 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.0100 2.6267 0.5074 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.7852 2.5305 -0.9067 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.1396 3.4739 -1.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0720 3.1316 -2.9009 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.6787 1.9445 -3.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8849 1.1616 -4.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4242 1.5440 -5.4649 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.5499 0.0067 -3.9728 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.9864 -0.3556 -2.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7657 0.4408 -1.6662 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.1205 1.5869 -1.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4089 1.3502 1.1490 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.7767 1.6211 2.4819 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.0677 0.6303 1.2460 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.1647 -0.2556 2.2914 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.9064 -1.8241 1.7457 P 0 0 0 0 0 5 0 0 0 0 0 0 -11.5953 -2.4072 2.2219 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.1315 -2.8408 2.3731 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.9064 -1.8872 0.0507 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4784 0.9919 -0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4936 2.2845 0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7855 0.9952 0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9606 0.7326 2.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4277 -0.7160 1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0169 -0.6002 1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5879 -0.3953 -0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6489 1.7825 1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1852 2.1270 -0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5437 0.5982 -0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9562 0.2245 0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4428 2.7819 0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8948 2.9901 -0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4139 2.6799 -0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8414 0.9740 0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8356 2.0566 -2.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9134 0.3697 -1.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4798 1.9848 -2.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2825 0.6030 -3.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4831 -0.9298 -1.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2495 -0.2211 -2.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8430 0.5999 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6845 1.4752 -0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6117 -1.4873 -0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6485 -0.0962 0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5817 -1.2160 -2.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5014 -1.6324 -1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9357 1.2277 -2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7474 0.8048 -0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8429 1.0628 -3.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8489 -0.2732 -3.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5415 -1.0601 -3.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4035 -1.3537 -0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2444 -3.2569 2.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2977 -2.3977 1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3804 -0.7215 2.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7663 -0.5328 0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2155 -0.9317 3.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0623 -2.1728 3.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3544 -0.4922 2.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2565 -1.2823 0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9531 -3.0389 0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5776 -1.7454 2.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0207 -3.3009 2.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2417 -3.6881 0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0895 -2.3823 3.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6791 -2.0695 1.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5821 -0.7173 2.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7650 -0.0864 3.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6332 -1.4320 4.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1656 0.0003 3.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6439 -0.0222 0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1181 -0.7157 0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4288 3.4127 1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3276 0.6131 -2.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3797 0.7027 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1936 2.5269 1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1407 1.8741 2.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7448 3.4435 0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7179 4.3948 -1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8858 2.2977 -6.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5941 1.0921 -5.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5172 -1.2722 -2.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1738 0.7636 0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1522 0.8108 2.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8124 0.1035 0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0233 -2.6043 1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7646 -2.2946 -0.2600 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 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 2 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 33 35 1 0 33 36 1 0 36 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 38 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 49 50 1 0 50 51 1 0 51 52 2 0 52 53 1 0 53 54 2 0 54 55 1 0 54 56 1 0 56 57 2 0 57 58 1 0 58 59 2 0 49 60 1 0 60 61 1 0 60 62 1 0 62 63 1 0 63 64 1 0 64 65 2 0 64 66 1 0 64 67 1 0 62 47 1 0 59 50 1 0 59 53 1 0 1 68 1 0 1 69 1 0 1 70 1 0 2 71 1 0 2 72 1 0 3 73 1 0 3 74 1 0 4 75 1 0 4 76 1 0 5 77 1 0 5 78 1 0 6 79 1 0 6 80 1 0 7 81 1 0 7 82 1 0 8 83 1 0 8 84 1 0 9 85 1 0 9 86 1 0 10 87 1 0 10 88 1 0 11 89 1 0 11 90 1 0 12 91 1 0 12 92 1 0 13 93 1 0 13 94 1 0 14 95 1 0 14 96 1 0 15 97 1 0 15 98 1 0 16 99 1 0 17100 1 0 21101 1 0 21102 1 0 22103 1 0 22104 1 0 23105 1 0 26106 1 0 26107 1 0 27108 1 0 27109 1 0 28110 1 0 31111 1 1 32112 1 0 34113 1 0 34114 1 0 34115 1 0 35116 1 0 35117 1 0 35118 1 0 36119 1 0 36120 1 0 40121 1 0 44122 1 0 46123 1 0 46124 1 0 47125 1 1 49126 1 6 51127 1 0 55128 1 0 55129 1 0 57130 1 0 60131 1 6 61132 1 0 62133 1 6 66134 1 0 67135 1 0 M END PDB for HMDB0062633 (Trans-2-octadecenoyl-CoA)HEADER PROTEIN 11-AUG-19 NONE TITLE NULL COMPND MOLECULE: SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 11-AUG-19 0 HETATM 1 C UNK 0 29.431 -35.550 0.000 0.00 0.00 C+0 HETATM 2 O UNK 0 28.185 -34.644 0.000 0.00 0.00 O+0 HETATM 3 C UNK 0 28.955 -37.014 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 26.939 -35.550 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 27.415 -37.014 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 29.860 -38.260 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 16.838 -43.093 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 18.225 -43.863 0.000 0.00 0.00 C+0 HETATM 9 N UNK 0 15.504 -43.863 0.000 0.00 0.00 N+0 HETATM 10 C UNK 0 14.171 -43.093 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 12.837 -43.863 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 15.557 -40.783 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 14.171 -41.553 0.000 0.00 0.00 C+0 HETATM 14 N UNK 0 15.557 -39.243 0.000 0.00 0.00 N+0 HETATM 15 O UNK 0 12.890 -39.243 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 14.224 -38.473 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 16.891 -36.933 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 14.788 -34.829 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 15.557 -36.163 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 16.328 -34.829 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 14.224 -36.933 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 12.890 -36.163 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 18.225 -36.163 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 21.305 -36.163 0.000 0.00 0.00 O+0 HETATM 25 O UNK 0 24.385 -36.163 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 19.765 -34.622 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 19.765 -37.703 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 22.845 -34.622 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 22.845 -37.703 0.000 0.00 0.00 O+0 HETATM 30 P UNK 0 19.765 -36.163 0.000 0.00 0.00 P+0 HETATM 31 P UNK 0 22.845 -36.163 0.000 0.00 0.00 P+0 HETATM 32 C UNK 0 25.474 -35.074 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 26.509 -38.260 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 24.970 -39.801 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 28.050 -39.801 0.000 0.00 0.00 O+0 HETATM 36 P UNK 0 26.509 -39.801 0.000 0.00 0.00 P+0 HETATM 37 O UNK 0 26.509 -41.340 0.000 0.00 0.00 O+0 HETATM 38 N UNK 0 30.895 -35.074 0.000 0.00 0.00 N+0 HETATM 39 C UNK 0 32.040 -36.104 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 31.522 -33.667 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 33.374 -35.334 0.000 0.00 0.00 C+0 HETATM 42 N UNK 0 32.040 -37.644 0.000 0.00 0.00 N+0 HETATM 43 N UNK 0 33.054 -33.828 0.000 0.00 0.00 N+0 HETATM 44 C UNK 0 34.707 -36.104 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 33.374 -38.414 0.000 0.00 0.00 C+0 HETATM 46 N UNK 0 34.707 -37.644 0.000 0.00 0.00 N+0 HETATM 47 N UNK 0 36.041 -35.334 0.000 0.00 0.00 N+0 HETATM 48 S UNK 0 19.559 -43.093 0.000 0.00 0.00 S+0 HETATM 49 C UNK 0 20.893 -43.863 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 20.893 -45.403 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 23.560 -43.863 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 22.226 -43.092 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 24.893 -43.093 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 26.227 -43.863 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 27.561 -43.093 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 28.894 -43.863 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 30.228 -43.093 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 31.561 -43.863 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 32.895 -43.093 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 35.563 -43.093 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 34.229 -43.863 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 38.230 -43.093 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 36.897 -43.863 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 40.897 -43.093 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 39.563 -43.863 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 42.230 -43.863 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 43.564 -43.093 0.000 0.00 0.00 C+0 CONECT 1 38 2 3 CONECT 2 1 4 CONECT 3 1 5 6 CONECT 4 2 32 5 CONECT 5 3 4 33 CONECT 6 3 CONECT 7 9 8 CONECT 8 7 48 CONECT 9 7 10 CONECT 10 9 13 11 CONECT 11 10 CONECT 12 14 13 CONECT 13 10 12 CONECT 14 12 16 CONECT 15 16 CONECT 16 14 15 21 CONECT 17 19 23 CONECT 18 19 CONECT 19 17 18 21 20 CONECT 20 19 CONECT 21 16 19 22 CONECT 22 21 CONECT 23 17 30 CONECT 24 30 31 CONECT 25 31 32 CONECT 26 30 CONECT 27 30 CONECT 28 31 CONECT 29 31 CONECT 30 23 24 26 27 CONECT 31 24 25 28 29 CONECT 32 4 25 CONECT 33 5 36 CONECT 34 36 CONECT 35 36 CONECT 36 33 34 35 37 CONECT 37 36 CONECT 38 1 39 40 CONECT 39 38 41 42 CONECT 40 38 43 CONECT 41 39 44 43 CONECT 42 39 45 CONECT 43 40 41 CONECT 44 41 46 47 CONECT 45 42 46 CONECT 46 44 45 CONECT 47 44 CONECT 48 8 49 CONECT 49 48 50 52 CONECT 50 49 CONECT 51 53 52 CONECT 52 49 51 CONECT 53 54 51 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 61 CONECT 60 61 63 CONECT 61 60 59 CONECT 62 63 65 CONECT 63 62 60 CONECT 64 65 66 CONECT 65 64 62 CONECT 66 64 67 CONECT 67 66 MASTER 0 0 0 0 0 0 0 0 67 0 138 0 END 3D PDB for HMDB0062633 (Trans-2-octadecenoyl-CoA)COMPND HMDB0062633 HETATM 1 C1 UNL 1 19.720 1.229 0.254 1.00 0.00 C HETATM 2 C2 UNL 1 18.943 0.272 1.171 1.00 0.00 C HETATM 3 C3 UNL 1 17.527 0.099 0.659 1.00 0.00 C HETATM 4 C4 UNL 1 16.764 1.409 0.617 1.00 0.00 C HETATM 5 C5 UNL 1 15.371 1.026 0.061 1.00 0.00 C HETATM 6 C6 UNL 1 14.525 2.247 -0.016 1.00 0.00 C HETATM 7 C7 UNL 1 13.117 1.854 -0.524 1.00 0.00 C HETATM 8 C8 UNL 1 13.241 1.282 -1.881 1.00 0.00 C HETATM 9 C9 UNL 1 11.985 0.990 -2.580 1.00 0.00 C HETATM 10 C10 UNL 1 10.953 0.080 -2.082 1.00 0.00 C HETATM 11 C11 UNL 1 10.212 0.492 -0.872 1.00 0.00 C HETATM 12 C12 UNL 1 9.165 -0.549 -0.466 1.00 0.00 C HETATM 13 C13 UNL 1 8.127 -0.804 -1.503 1.00 0.00 C HETATM 14 C14 UNL 1 7.282 0.372 -1.868 1.00 0.00 C HETATM 15 C15 UNL 1 6.274 0.088 -2.908 1.00 0.00 C HETATM 16 C16 UNL 1 5.207 -0.848 -2.648 1.00 0.00 C HETATM 17 C17 UNL 1 4.864 -1.502 -1.580 1.00 0.00 C HETATM 18 C18 UNL 1 3.719 -2.430 -1.550 1.00 0.00 C HETATM 19 O1 UNL 1 3.019 -2.626 -2.583 1.00 0.00 O HETATM 20 S1 UNL 1 3.333 -3.270 -0.041 1.00 0.00 S HETATM 21 C19 UNL 1 4.212 -2.563 1.346 1.00 0.00 C HETATM 22 C20 UNL 1 3.689 -1.215 1.720 1.00 0.00 C HETATM 23 N1 UNL 1 2.341 -1.237 2.170 1.00 0.00 N HETATM 24 C21 UNL 1 1.159 -1.580 1.511 1.00 0.00 C HETATM 25 O2 UNL 1 1.122 -1.926 0.327 1.00 0.00 O HETATM 26 C22 UNL 1 -0.144 -1.537 2.258 1.00 0.00 C HETATM 27 C23 UNL 1 -1.218 -2.038 1.334 1.00 0.00 C HETATM 28 N2 UNL 1 -2.533 -2.062 1.977 1.00 0.00 N HETATM 29 C24 UNL 1 -3.638 -2.513 1.240 1.00 0.00 C HETATM 30 O3 UNL 1 -3.412 -2.879 0.022 1.00 0.00 O HETATM 31 C25 UNL 1 -5.001 -2.606 1.733 1.00 0.00 C HETATM 32 O4 UNL 1 -5.800 -3.272 0.765 1.00 0.00 O HETATM 33 C26 UNL 1 -5.669 -1.310 2.120 1.00 0.00 C HETATM 34 C27 UNL 1 -7.108 -1.630 2.579 1.00 0.00 C HETATM 35 C28 UNL 1 -4.990 -0.665 3.311 1.00 0.00 C HETATM 36 C29 UNL 1 -5.708 -0.330 0.986 1.00 0.00 C HETATM 37 O5 UNL 1 -6.336 0.852 1.325 1.00 0.00 O HETATM 38 P1 UNL 1 -6.428 1.980 0.108 1.00 0.00 P HETATM 39 O6 UNL 1 -5.971 1.355 -1.197 1.00 0.00 O HETATM 40 O7 UNL 1 -5.373 3.254 0.458 1.00 0.00 O HETATM 41 O8 UNL 1 -8.008 2.546 -0.133 1.00 0.00 O HETATM 42 P2 UNL 1 -9.042 1.387 -0.736 1.00 0.00 P HETATM 43 O9 UNL 1 -8.706 -0.026 -0.253 1.00 0.00 O HETATM 44 O10 UNL 1 -9.005 1.459 -2.435 1.00 0.00 O HETATM 45 O11 UNL 1 -10.664 1.624 -0.273 1.00 0.00 O HETATM 46 C30 UNL 1 -10.769 1.639 1.094 1.00 0.00 C HETATM 47 C31 UNL 1 -12.179 1.817 1.541 1.00 0.00 C HETATM 48 O12 UNL 1 -12.813 2.955 1.132 1.00 0.00 O HETATM 49 C32 UNL 1 -14.010 2.627 0.507 1.00 0.00 C HETATM 50 N3 UNL 1 -13.785 2.531 -0.907 1.00 0.00 N HETATM 51 C33 UNL 1 -13.140 3.474 -1.612 1.00 0.00 C HETATM 52 N4 UNL 1 -13.072 3.132 -2.901 1.00 0.00 N HETATM 53 C34 UNL 1 -13.679 1.945 -3.068 1.00 0.00 C HETATM 54 C35 UNL 1 -13.885 1.162 -4.178 1.00 0.00 C HETATM 55 N5 UNL 1 -13.424 1.544 -5.465 1.00 0.00 N HETATM 56 N6 UNL 1 -14.550 0.007 -3.973 1.00 0.00 N HETATM 57 C36 UNL 1 -14.986 -0.356 -2.742 1.00 0.00 C HETATM 58 N7 UNL 1 -14.766 0.441 -1.666 1.00 0.00 N HETATM 59 C37 UNL 1 -14.120 1.587 -1.793 1.00 0.00 C HETATM 60 C38 UNL 1 -14.409 1.350 1.149 1.00 0.00 C HETATM 61 O13 UNL 1 -14.777 1.621 2.482 1.00 0.00 O HETATM 62 C39 UNL 1 -13.068 0.630 1.246 1.00 0.00 C HETATM 63 O14 UNL 1 -13.165 -0.256 2.291 1.00 0.00 O HETATM 64 P3 UNL 1 -12.906 -1.824 1.746 1.00 0.00 P HETATM 65 O15 UNL 1 -11.595 -2.407 2.222 1.00 0.00 O HETATM 66 O16 UNL 1 -14.131 -2.841 2.373 1.00 0.00 O HETATM 67 O17 UNL 1 -12.906 -1.887 0.051 1.00 0.00 O HETATM 68 H1 UNL 1 19.478 0.992 -0.805 1.00 0.00 H HETATM 69 H2 UNL 1 19.494 2.285 0.503 1.00 0.00 H HETATM 70 H3 UNL 1 20.786 0.995 0.387 1.00 0.00 H HETATM 71 H4 UNL 1 18.961 0.733 2.183 1.00 0.00 H HETATM 72 H5 UNL 1 19.428 -0.716 1.194 1.00 0.00 H HETATM 73 H6 UNL 1 17.017 -0.600 1.356 1.00 0.00 H HETATM 74 H7 UNL 1 17.588 -0.395 -0.332 1.00 0.00 H HETATM 75 H8 UNL 1 16.649 1.782 1.636 1.00 0.00 H HETATM 76 H9 UNL 1 17.185 2.127 -0.102 1.00 0.00 H HETATM 77 H10 UNL 1 15.544 0.598 -0.959 1.00 0.00 H HETATM 78 H11 UNL 1 14.956 0.225 0.688 1.00 0.00 H HETATM 79 H12 UNL 1 14.443 2.782 0.953 1.00 0.00 H HETATM 80 H13 UNL 1 14.895 2.990 -0.743 1.00 0.00 H HETATM 81 H14 UNL 1 12.414 2.680 -0.465 1.00 0.00 H HETATM 82 H15 UNL 1 12.841 0.974 0.154 1.00 0.00 H HETATM 83 H16 UNL 1 13.836 2.057 -2.484 1.00 0.00 H HETATM 84 H17 UNL 1 13.913 0.370 -1.876 1.00 0.00 H HETATM 85 H18 UNL 1 11.480 1.985 -2.915 1.00 0.00 H HETATM 86 H19 UNL 1 12.283 0.603 -3.633 1.00 0.00 H HETATM 87 H20 UNL 1 11.483 -0.930 -1.899 1.00 0.00 H HETATM 88 H21 UNL 1 10.249 -0.221 -2.927 1.00 0.00 H HETATM 89 H22 UNL 1 10.843 0.600 0.002 1.00 0.00 H HETATM 90 H23 UNL 1 9.685 1.475 -0.991 1.00 0.00 H HETATM 91 H24 UNL 1 9.612 -1.487 -0.142 1.00 0.00 H HETATM 92 H25 UNL 1 8.648 -0.096 0.415 1.00 0.00 H HETATM 93 H26 UNL 1 8.582 -1.216 -2.458 1.00 0.00 H HETATM 94 H27 UNL 1 7.501 -1.632 -1.144 1.00 0.00 H HETATM 95 H28 UNL 1 7.936 1.228 -2.210 1.00 0.00 H HETATM 96 H29 UNL 1 6.747 0.805 -0.979 1.00 0.00 H HETATM 97 H30 UNL 1 5.843 1.063 -3.277 1.00 0.00 H HETATM 98 H31 UNL 1 6.849 -0.273 -3.828 1.00 0.00 H HETATM 99 H32 UNL 1 4.542 -1.060 -3.528 1.00 0.00 H HETATM 100 H33 UNL 1 5.404 -1.354 -0.674 1.00 0.00 H HETATM 101 H34 UNL 1 4.244 -3.257 2.229 1.00 0.00 H HETATM 102 H35 UNL 1 5.298 -2.398 1.052 1.00 0.00 H HETATM 103 H36 UNL 1 4.380 -0.721 2.467 1.00 0.00 H HETATM 104 H37 UNL 1 3.766 -0.533 0.824 1.00 0.00 H HETATM 105 H38 UNL 1 2.216 -0.932 3.209 1.00 0.00 H HETATM 106 H39 UNL 1 -0.062 -2.173 3.153 1.00 0.00 H HETATM 107 H40 UNL 1 -0.354 -0.492 2.595 1.00 0.00 H HETATM 108 H41 UNL 1 -1.257 -1.282 0.489 1.00 0.00 H HETATM 109 H42 UNL 1 -0.953 -3.039 0.942 1.00 0.00 H HETATM 110 H43 UNL 1 -2.578 -1.745 2.959 1.00 0.00 H HETATM 111 H44 UNL 1 -5.021 -3.301 2.619 1.00 0.00 H HETATM 112 H45 UNL 1 -5.242 -3.688 0.071 1.00 0.00 H HETATM 113 H46 UNL 1 -7.089 -2.382 3.389 1.00 0.00 H HETATM 114 H47 UNL 1 -7.679 -2.070 1.734 1.00 0.00 H HETATM 115 H48 UNL 1 -7.582 -0.717 2.995 1.00 0.00 H HETATM 116 H49 UNL 1 -5.765 -0.086 3.919 1.00 0.00 H HETATM 117 H50 UNL 1 -4.633 -1.432 4.033 1.00 0.00 H HETATM 118 H51 UNL 1 -4.166 0.000 3.067 1.00 0.00 H HETATM 119 H52 UNL 1 -4.644 -0.022 0.721 1.00 0.00 H HETATM 120 H53 UNL 1 -6.118 -0.716 0.054 1.00 0.00 H HETATM 121 H54 UNL 1 -5.429 3.413 1.455 1.00 0.00 H HETATM 122 H55 UNL 1 -9.328 0.613 -2.842 1.00 0.00 H HETATM 123 H56 UNL 1 -10.380 0.703 1.544 1.00 0.00 H HETATM 124 H57 UNL 1 -10.194 2.527 1.466 1.00 0.00 H HETATM 125 H58 UNL 1 -12.141 1.874 2.672 1.00 0.00 H HETATM 126 H59 UNL 1 -14.745 3.444 0.768 1.00 0.00 H HETATM 127 H60 UNL 1 -12.718 4.395 -1.233 1.00 0.00 H HETATM 128 H61 UNL 1 -13.886 2.298 -6.034 1.00 0.00 H HETATM 129 H62 UNL 1 -12.594 1.092 -5.914 1.00 0.00 H HETATM 130 H63 UNL 1 -15.517 -1.272 -2.572 1.00 0.00 H HETATM 131 H64 UNL 1 -15.174 0.764 0.656 1.00 0.00 H HETATM 132 H65 UNL 1 -15.152 0.811 2.917 1.00 0.00 H HETATM 133 H66 UNL 1 -12.812 0.104 0.330 1.00 0.00 H HETATM 134 H67 UNL 1 -15.023 -2.604 1.974 1.00 0.00 H HETATM 135 H68 UNL 1 -13.765 -2.295 -0.260 1.00 0.00 H CONECT 1 2 68 69 70 CONECT 2 3 71 72 CONECT 3 4 73 74 CONECT 4 5 75 76 CONECT 5 6 77 78 CONECT 6 7 79 80 CONECT 7 8 81 82 CONECT 8 9 83 84 CONECT 9 10 85 86 CONECT 10 11 87 88 CONECT 11 12 89 90 CONECT 12 13 91 92 CONECT 13 14 93 94 CONECT 14 15 95 96 CONECT 15 16 97 98 CONECT 16 17 17 99 CONECT 17 18 100 CONECT 18 19 19 20 CONECT 20 21 CONECT 21 22 101 102 CONECT 22 23 103 104 CONECT 23 24 105 CONECT 24 25 25 26 CONECT 26 27 106 107 CONECT 27 28 108 109 CONECT 28 29 110 CONECT 29 30 30 31 CONECT 31 32 33 111 CONECT 32 112 CONECT 33 34 35 36 CONECT 34 113 114 115 CONECT 35 116 117 118 CONECT 36 37 119 120 CONECT 37 38 CONECT 38 39 39 40 41 CONECT 40 121 CONECT 41 42 CONECT 42 43 43 44 45 CONECT 44 122 CONECT 45 46 CONECT 46 47 123 124 CONECT 47 48 62 125 CONECT 48 49 CONECT 49 50 60 126 CONECT 50 51 59 CONECT 51 52 52 127 CONECT 52 53 CONECT 53 54 54 59 CONECT 54 55 56 CONECT 55 128 129 CONECT 56 57 57 CONECT 57 58 130 CONECT 58 59 59 CONECT 60 61 62 131 CONECT 61 132 CONECT 62 63 133 CONECT 63 64 CONECT 64 65 65 66 67 CONECT 66 134 CONECT 67 135 END SMILES for HMDB0062633 (Trans-2-octadecenoyl-CoA)CCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N INCHI for HMDB0062633 (Trans-2-octadecenoyl-CoA)InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h18-19,26-28,32-34,38,49-50H,4-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b19-18+/t28-,32-,33-,34+,38-/m1/s1 3D Structure for HMDB0062633 (Trans-2-octadecenoyl-CoA) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C39H68N7O17P3S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 1031.98 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 1031.360524011 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2E)-octadec-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | trans-octadec-2-enoyl-coa | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h18-19,26-28,32-34,38,49-50H,4-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b19-18+/t28-,32-,33-,34+,38-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NBCCUIHOHUKBMK-ZDDAFBBHSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as secondary carboxylic acid amides. Secondary carboxylic acid amides are compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Carboxylic acid derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Secondary carboxylic acid amides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
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Molecular Framework | Aliphatic acyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disposition | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 21865759 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | C16218 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 24906330 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | 50570 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 |
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